Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T46040 | Target Info | |||
| Target Name | Coagulation factor XI (F11) | ||||
| Synonyms | Plasma thromboplastin antecedent; PTA; FXI | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | F11 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Glutathione | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of the Coagulation Factor XIa in Complex with Benzamidine (S434A-T475A-K437 Mutant) | PDB:1ZHM | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [1] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PICLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BMS-986177 | Ligand Info | |||||
| Structure Description | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | PDB:7MBO | ||||
| Method | X-ray diffraction | Resolution | 0.92 Å | Mutation | Yes | [2] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
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ARG39
3.314
HIS40
2.448
LEU41
1.933
CYS42
3.290
HIS57
2.254
CYS58
2.615
TYR58B
3.996
PHE58A
4.537
GLY59
4.598
TYR143
2.923
LEU147
2.948
ILE151
3.020
ASP189
2.730
ALA190
2.880
CYS191
2.690
LYS192
2.525
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| Ligand Name: Benzamidine | Ligand Info | |||||
| Structure Description | Crystal structure of Factor XIa in complex with Clavatadine A | PDB:3BG8 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGTASVRG
379 EWPWQVTLHT389 TSPTQRHLCG399 GSIIGNQWIL409 TAAHCFYGVE419 SPKILRVYSG 429 ILNQSEIKED439 TSFFGVQEII449 IHDQYKMAES459 GYDIALLKLE469 TTVNYTDSQR 479 PISLPSKGER489 NVIYTDCWVT499 GWGYRKLRDK509 IQNTLQKAKI519 PLVTNEECQK 529 RYRGHKITHK539 MICAGYREGG549 KDACKGDSGG559 PLSCKHNEVW569 HLVGITSWGE 579 GCAQRERPGV589 YTNVVEYVDW599 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BEN or .BEN2 or .BEN3 or :3BEN;style chemicals stick;color identity;select .A:551 or .A:552 or .A:553 or .A:554 or .A:557 or .A:575 or .A:576 or .A:577 or .A:578 or .A:580 or .A:581 or .A:582 or .A:588 or .A:589 or .A:590; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ((15s)-18-Chloro-15-(((2e)-3-(5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl)-2-Propenoyl)amino)-17,19-Diazatricyclo[14.2.1.0~2,7~]nonadeca-1(18),2,4,6,16(19)-Pentaen-5-Yl)carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | PDB:5TKS | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [4] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DL or .7DL2 or .7DL3 or :37DL;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:147 or .A:150 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG39
2.328
HIS40
1.911
LEU41
2.064
CYS42
3.558
HIS57
2.088
CYS58
2.611
PHE58A
4.869
TYR58B
4.036
TYR143
2.356
LEU147
3.109
LYS150
4.668
ILE151
2.449
ASP189
2.722
ALA190
2.766
CYS191
2.734
LYS192
2.438
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| Ligand Name: 4-{2-[(1s)-1-({[trans-4-(Aminomethyl)cyclohexyl]carbonyl}amino)-2-Phenylethyl]-1h-Imidazol-4-Yl}benzamide | Ligand Info | |||||
| Structure Description | Factor XIa in complex with the inhibitor 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide | PDB:4TY6 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [5] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39D or .39D2 or .39D3 or :339D;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:224 or .A:225 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG39
3.242
HIS40
1.855
LEU41
2.777
CYS42
3.038
HIS57
2.650
CYS58
3.358
TYR143
2.815
ILE151
3.380
ASP189
2.208
ALA190
1.999
CYS191
2.652
LYS192
2.721
GLY193
3.034
ASP194
3.555
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| Ligand Name: ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | PDB:5QTY | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [6] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QLJ or .QLJ2 or .QLJ3 or :3QLJ;style chemicals stick;color identity;select .A:35 or .A:36A or .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR35
3.284
SER36A
4.957
ARG39
2.753
HIS40
1.914
LEU41
1.974
CYS42
3.377
HIS57
2.503
CYS58
3.530
TYR143
2.829
LEU147
3.735
ILE151
3.335
ASP189
2.741
ALA190
3.740
CYS191
2.746
LYS192
3.370
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| Ligand Name: Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate | Ligand Info | |||||
| Structure Description | Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate | PDB:4Y8X | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [7] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4GR or .4GR2 or .4GR3 or :34GR;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG39
3.285
HIS40
1.980
LEU41
2.560
CYS42
3.065
HIS57
2.684
CYS58
3.265
TYR143
3.024
LEU147
3.728
ILE151
3.396
ASP189
2.712
ALA190
3.747
CYS191
2.673
LYS192
3.461
GLY193
2.808
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| Ligand Name: FXIa-IN-6 | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | PDB:6W50 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [8] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SWP or .SWP2 or .SWP3 or :3SWP;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG39
2.671
HIS40
2.014
LEU41
2.077
CYS42
3.348
HIS57
2.298
CYS58
3.017
TYR58B
4.602
PHE58A
4.503
TYR143
2.921
ILE151
3.325
ASP189
2.408
ALA190
3.157
CYS191
2.366
LYS192
3.367
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| Ligand Name: methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | PDB:5QQO | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [9] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NRJ or .NRJ2 or .NRJ3 or :3NRJ;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN38
4.994
ARG39
3.183
HIS40
1.963
LEU41
1.855
CYS42
3.152
HIS57
2.960
CYS58
3.276
PHE58A
4.701
TYR58B
4.944
TYR143
3.163
ILE151
3.404
ASP189
2.521
ALA190
3.041
CYS191
3.278
LYS192
3.429
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| Ligand Name: 4-[(N-{(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}-L-Phenylalanyl)amino]benzoic Acid | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid | PDB:5E2O | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [10] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5JM or .5JM2 or .5JM3 or :35JM;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG39
3.588
HIS40
3.109
LEU41
2.594
CYS42
3.238
HIS57
2.628
CYS58
3.259
TYR143
2.618
LEU147
3.708
ILE151
3.574
ASP189
2.772
ALA190
3.522
CYS191
3.326
LYS192
3.016
GLY193
2.657
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| Ligand Name: methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | PDB:5QQP | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [9] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NR7 or .NR72 or .NR73 or :3NR7;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG39
3.468
HIS40
1.926
LEU41
1.867
CYS42
3.254
HIS57
2.917
CYS58
3.311
PHE58A
4.729
TYR58B
4.938
TYR143
3.226
ILE151
3.318
ASP189
2.587
ALA190
3.144
CYS191
2.491
LYS192
3.308
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|||||
| Ligand Name: Methyl ~{n}-[4-[2-[(1~{s})-1-[[4-(Aminomethyl)cyclohexyl]carbonylamino]-2-Phenyl-Ethyl]pyridin-4-Yl]phenyl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | PDB:5EXM | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [11] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5ST or .5ST2 or .5ST3 or :35ST;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.337
HIS40
2.805
LEU41
3.547
CYS42
3.713
HIS57
3.488
CYS58
3.953
TYR143
3.794
ILE151
3.359
ASP189
2.843
ALA190
2.956
CYS191
3.237
LYS192
3.365
|
|||||
| Ligand Name: trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide | Ligand Info | |||||
| Structure Description | Factor XIa in complex with the inhibitor (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide | PDB:4TY7 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [5] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .39F or .39F2 or .39F3 or :339F;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.191
HIS40
2.891
LEU41
3.571
CYS42
3.750
HIS57
3.481
CYS58
3.990
TYR143
2.980
ILE151
3.418
ASP189
2.833
ALA190
2.866
CYS191
3.320
LYS192
3.476
|
|||||
| Ligand Name: 1-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-5-Chloro-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)benzyl]urea | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea | PDB:4X6N | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Y5 or .3Y52 or .3Y53 or :33Y5;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:150 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.102
HIS40
2.202
LEU41
2.689
CYS42
2.936
HIS57
2.627
CYS58
3.258
TYR143
2.017
LEU147
3.815
LYS150
4.959
ILE151
3.453
ASP189
2.726
ALA190
3.467
CYS191
2.138
LYS192
3.270
GLY193
2.785
|
|||||
| Ligand Name: Methyl (4-{4-Chloro-2-[(1s)-1-({3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}amino)-2-Phenylethyl]-1h-Imidazol-5-Yl}phenyl)carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate | PDB:4X6O | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Y4 or .3Y42 or .3Y43 or :33Y4;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.477
HIS40
2.924
LEU41
3.398
CYS42
3.838
HIS57
3.558
CYS58
3.870
TYR143
3.846
LEU147
3.975
ILE151
3.409
ASP189
3.540
ALA190
3.563
CYS191
3.305
LYS192
3.467
|
|||||
| Ligand Name: 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | PDB:5QCL | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [13] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUY or .BUY2 or .BUY3 or :3BUY;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.309
HIS40
2.783
LEU41
2.512
CYS42
2.937
HIS57
2.720
CYS58
3.035
TYR58B
3.790
PHE58A
4.653
TYR143
2.535
LEU147
3.872
ILE151
3.543
ASP189
3.025
ALA190
3.577
CYS191
2.499
LYS192
3.093
|
|||||
| Ligand Name: Methyl ((12e,15s)-15-(((2e)-3-(5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl)-2-Propenoyl)amino)-9-Oxo-8,17,19-Triazatricyclo[14.2.1.0~2,7~]nonadeca-1(18),2,4,6,12,16(19)-Hexaen-5-Yl)carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | PDB:5TKT | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | Yes | [4] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DS or .7DS2 or .7DS3 or :37DS;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.134
HIS40
1.930
LEU41
1.846
CYS42
3.355
HIS57
2.797
CYS58
3.337
PHE58A
4.662
TYR58B
4.784
TYR143
3.170
LEU147
3.730
ILE151
3.355
ASP189
2.662
ALA190
3.543
CYS191
2.710
LYS192
3.399
|
|||||
| Ligand Name: Methyl ((15s)-15-(((2e)-3-(5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl)-2-Propenoyl)amino)-9-Oxo-8,17,19-Triazatricyclo[14.2.1.0~2,7~]nonadeca-1(18),2,4,6,16(19)-Pentaen-5-Yl)carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | PDB:5TKU | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | Yes | [4] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DK or .7DK2 or .7DK3 or :37DK;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.409
HIS40
1.927
LEU41
2.107
CYS42
3.478
HIS57
2.669
CYS58
3.389
PHE58A
4.672
TYR58B
4.791
TYR143
3.201
LEU147
3.673
ILE151
3.359
ASP189
2.744
ALA190
3.588
CYS191
2.730
LYS192
3.421
|
|||||
| Ligand Name: methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | PDB:5QTW | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [6] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QLM or .QLM2 or .QLM3 or :3QLM;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
2.758
HIS40
1.918
LEU41
2.148
CYS42
3.666
HIS57
2.690
CYS58
3.655
TYR143
3.181
LEU147
3.647
ILE151
3.310
ASP189
2.710
ALA190
3.596
CYS191
2.703
LYS192
3.345
GLY193
2.802
|
|||||
| Ligand Name: Methyl [(4r,5e,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,7,8,10-Hexahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | PDB:5Q0F | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [14] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9FA or .9FA2 or .9FA3 or :39FA;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.414
HIS40
1.936
LEU41
2.195
CYS42
3.787
HIS57
2.720
CYS58
2.874
TYR58B
3.739
PHE58A
4.177
TYR143
3.144
LEU147
3.632
ILE151
3.273
ASP189
2.741
ALA190
3.583
CYS191
2.710
LYS192
3.380
|
|||||
| Ligand Name: Methyl [(4s,8s)-8-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-4-Methyl-2-Oxo-1,3,4,5,6,7,8,10-Octahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | PDB:5Q0E | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [14] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9FD or .9FD2 or .9FD3 or :39FD;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
2.795
HIS40
1.997
LEU41
1.929
CYS42
3.769
HIS57
2.648
CYS58
2.674
PHE58A
4.013
TYR58B
3.666
TYR143
3.194
LEU147
3.849
ILE151
3.134
ASP189
2.653
ALA190
3.280
CYS191
2.579
LYS192
3.346
|
|||||
| Ligand Name: Methyl [(7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | PDB:5Q0D | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [14] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9EY or .9EY2 or .9EY3 or :39EY;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN38
4.988
ARG39
3.214
HIS40
1.937
LEU41
1.864
CYS42
3.522
HIS57
2.719
CYS58
3.469
TYR143
3.262
LEU147
3.691
ILE151
3.354
ASP189
2.777
ALA190
3.621
CYS191
2.769
LYS192
3.395
GLY193
2.755
|
|||||
| Ligand Name: (2e)-N-[(1s)-1-[5-Chloro-4-(4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-6-Yl)-1h-Imidazol-2-Yl]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enamide | Ligand Info | |||||
| Structure Description | Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide | PDB:4Y8Z | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [7] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4CE or .4CE2 or .4CE3 or :34CE;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:59 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.495
HIS40
1.865
LEU41
2.563
CYS42
3.648
HIS57
2.103
CYS58
3.268
TYR58B
2.718
PHE58A
4.333
GLY59
4.910
TYR143
3.103
LEU147
4.004
ILE151
3.263
ASP189
3.021
ALA190
3.542
CYS191
2.649
|
|||||
| Ligand Name: methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | PDB:5QTV | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QLS or .QLS2 or .QLS3 or :3QLS;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.004
HIS40
1.861
LEU41
2.051
CYS42
3.692
HIS57
2.670
CYS58
3.665
TYR143
3.237
LEU147
3.648
ILE151
3.284
ASP189
2.794
ALA190
3.614
CYS191
2.793
LYS192
3.355
GLY193
2.814
|
|||||
| Ligand Name: methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | PDB:5QCM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [13] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVJ or .BVJ2 or .BVJ3 or :3BVJ;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.617
HIS40
2.611
LEU41
2.466
CYS42
3.088
HIS57
2.759
CYS58
3.171
TYR58B
3.836
PHE58A
4.756
TYR143
2.911
LEU147
3.652
ILE151
3.388
ASP189
2.958
ALA190
3.543
CYS191
3.372
LYS192
3.289
|
|||||
| Ligand Name: methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | PDB:5QTT | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [15] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QEY or .QEY2 or .QEY3 or :3QEY;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN38
4.920
ARG39
3.370
HIS40
1.881
LEU41
1.918
CYS42
3.376
HIS57
2.779
CYS58
3.096
TYR58B
4.854
TYR143
2.692
ILE151
3.287
ASP189
2.339
ALA190
3.137
CYS191
2.393
LYS192
3.286
|
|||||
| Ligand Name: 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | PDB:5QCN | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [13] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVM or .BVM2 or .BVM3 or :3BVM;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.009
HIS40
2.967
LEU41
2.530
CYS42
3.370
HIS57
2.828
CYS58
3.423
TYR58B
3.787
PHE58A
4.818
TYR143
2.671
LEU147
3.776
ILE151
3.462
ASP189
2.982
ALA190
3.786
CYS191
2.562
LYS192
3.109
|
|||||
| Ligand Name: 5-Aminocarbonyl-2-[3-[(2s,4r)-6-Carbamimidoyl-4-Methyl-4-Phenyl-2,3-Dihydro-1h-Quinolin-2-Yl]phenyl]benzoic Acid | Ligand Info | |||||
| Structure Description | Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid | PDB:4NA8 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [16] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1T6 or .1T62 or .1T63 or :31T6;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.100
HIS40
2.245
LEU41
2.238
CYS42
3.580
HIS57
2.789
CYS58
4.174
TYR143
4.836
LEU147
4.723
ILE151
3.235
ASP189
2.033
ALA190
3.113
CYS191
3.227
LYS192
2.936
GLY193
2.646
|
|||||
| Ligand Name: methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate | Ligand Info | |||||
| Structure Description | Factor XIA in complex with the inhibitor methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2- (1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl) carbamate | PDB:6C0S | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [17] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EEJ or .EEJ2 or .EEJ3 or :3EEJ;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN38
4.956
ARG39
3.225
HIS40
1.884
LEU41
2.852
CYS42
3.259
HIS57
2.625
CYS58
2.907
PHE58A
3.923
TYR58B
3.728
TYR143
2.933
LEU147
3.624
ILE151
3.338
ASP189
2.726
ALA190
3.543
CYS191
2.706
LYS192
3.375
|
|||||
| Ligand Name: Methyl [(11s)-11-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-6-Fluoro-2-Oxo-1,3,4,10,11,13-Hexahydro-2h-5,9:15,12-Di(Azeno)-1,13-Benzodiazacycloheptadecin-18-Yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate | PDB:5WB6 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [18] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9ZM or .9ZM2 or .9ZM3 or :39ZM;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.124
HIS40
2.022
LEU41
1.837
CYS42
3.153
HIS57
2.809
CYS58
2.809
TYR58B
3.546
PHE58A
4.172
TYR143
3.129
LEU147
3.587
ILE151
3.345
ASP189
2.828
ALA190
3.528
CYS191
2.739
LYS192
3.282
|
|||||
| Ligand Name: 1-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-5-Chloro-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[2-(Aminomethyl)-5-Chlorobenzyl]urea | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea | PDB:4X6M | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [12] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Y3 or .3Y32 or .3Y33 or :33Y3;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:149 or .A:150 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.157
HIS40
1.948
LEU41
2.689
CYS42
2.932
HIS57
2.677
CYS58
3.434
TYR143
2.153
ASP149
4.840
LYS150
4.854
ILE151
3.386
ASP189
2.634
ALA190
3.155
CYS191
2.420
LYS192
3.288
GLY193
2.982
|
|||||
| Ligand Name: Methyl [(4r,5e,8s)-11-Chloro-8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)amino]-4-Methyl-2-Oxo-1,3,4,7,8,10-Hexahydro-2h-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | PDB:5Q0H | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [14] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9F1 or .9F12 or .9F13 or :39F1;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
2.726
HIS40
1.939
LEU41
2.190
CYS42
3.612
HIS57
2.741
CYS58
2.888
TYR58B
4.006
PHE58A
4.268
TYR143
3.167
ILE151
3.107
ASP189
2.846
ALA190
2.805
CYS191
3.199
|
|||||
| Ligand Name: Methyl (4-{4-Chloro-2-[(1s)-1-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-(Morpholin-4-Yl)-3-Oxopropyl]-1h-Imidazol-5-Yl}phenyl)carbamate | Ligand Info | |||||
| Structure Description | Factor XIa in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate | PDB:4Y8Y | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [7] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4D5 or .4D52 or .4D53 or :34D5;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58B or .A:58 or .A:94 or .A:97 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.224
HIS40
1.949
LEU41
2.573
CYS42
4.307
HIS57
2.512
TYR58B
2.690
CYS58
4.587
TYR94
4.760
ALA97
4.648
TYR143
3.108
LEU147
3.501
ILE151
3.317
ASP189
2.561
ALA190
3.429
CYS191
2.830
LYS192
3.224
|
|||||
| Ligand Name: Methyl [(3r,7s)-7-({(2e)-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enoyl}amino)-3-Ethyl-2-Oxo-1,2,3,4,5,6,7,9-Octahydro-11,8-(Azeno)-1,9-Benzodiazacyclotridecin-14-Yl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | PDB:5Q0G | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [14] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9F7 or .9F72 or .9F73 or :39F7;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58A or .A:58B or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN38
4.761
ARG39
3.179
HIS40
2.025
LEU41
1.802
CYS42
3.434
HIS57
2.679
CYS58
2.539
PHE58A
3.977
TYR58B
3.265
TYR143
3.146
LEU147
3.526
ILE151
3.356
ASP189
2.963
ALA190
3.716
CYS191
2.671
LYS192
3.350
|
|||||
| Ligand Name: Trans-N-{(1s)-1-[4-(3-Amino-2h-Indazol-6-Yl)pyridin-2-Yl]-2-Phenylethyl}-4-(Aminomethyl)cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide | PDB:4WXI | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [19] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3VM or .3VM2 or .3VM3 or :33VM;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.485
HIS40
2.997
LEU41
3.683
CYS42
3.474
HIS57
3.346
CYS58
3.840
TYR143
3.051
ILE151
3.351
ASP189
2.763
ALA190
3.010
CYS191
3.113
LYS192
3.396
|
|||||
| Ligand Name: 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | PDB:5QCK | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [13] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUV or .BUV2 or .BUV3 or :3BUV;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
2.988
HIS40
2.925
LEU41
2.665
CYS42
3.109
HIS57
2.459
CYS58
2.627
TYR58B
3.218
PHE58A
4.171
TYR143
2.657
LEU147
3.539
ILE151
3.506
ASP189
2.840
ALA190
3.589
CYS191
2.707
LYS192
3.041
|
|||||
| Ligand Name: 3'-[(2s,4r)-6-Carbamimidoyl-4-Methyl-4-Phenyl-1,2,3,4-Tetrahydroquinolin-2-Yl]-4-Carbamoyl-5'-[(3-Methylbutanoyl)amino]biphenyl-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid | PDB:4NA7 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [16] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1T5 or .1T52 or .1T53 or :31T5;style chemicals stick;color identity;select .A:40 or .A:41 or .A:42 or .A:57 or .A:58B or .A:58 or .A:98 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS40
2.210
LEU41
1.947
CYS42
3.474
HIS57
3.106
TYR58B
2.780
CYS58
4.089
GLU98
4.816
TYR143
4.338
LEU147
2.974
ILE151
4.054
ASP189
2.124
ALA190
3.302
CYS191
3.146
LYS192
3.002
|
|||||
| Ligand Name: 2-[2-[[3-[3-(Aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid | Ligand Info | |||||
| Structure Description | Coagulation factor XI protease domain in complex with active site inhibitor | PDB:6TS4 | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | Yes | [20] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIKED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDAGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J7B or .J7B2 or .J7B3 or :3J7B;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
3.912
CYS40
3.895
HIS57
2.658
CYS58
3.960
TYR59A
4.727
LEU146
4.093
ASP189
2.867
ALA190
2.795
CYS191
3.440
LYS192
3.597
GLY193
2.704
|
|||||
| Ligand Name: 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CRG | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 YTDCWVTGWG142 YRKLRDKIQN153 TLQKAKIPLV163 TNEECQKRYR 173 GHKITHKMIC182 AGYREGGKDA190 CKGDSGGPLS198B CKHNEVWHLV210 GITSWGEGCA 220 QRERPGVYTN230 VVEYVDWILE240 KTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J4X or .J4X2 or .J4X3 or :3J4X;style chemicals stick;color identity;select .A:57 or .A:146 or .A:147 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: FXIa-IN-7 | Ligand Info | |||||
| Structure Description | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | PDB:6USY | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | Yes | [20] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIKED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QGS or .QGS2 or .QGS3 or :3QGS;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:143 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
3.777
CYS40
3.583
HIS57
2.703
CYS58
3.669
TYR59A
4.270
TYR143
4.229
LEU146
3.524
ASP189
2.743
ALA190
2.756
CYS191
3.307
LYS192
3.495
GLY193
2.779
|
|||||
| Ligand Name: 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid | Ligand Info | |||||
| Structure Description | Coagulation factor XI protease domain in complex with active site inhibitor | PDB:6TS5 | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | Yes | [20] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIKED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NW2 or .NW22 or .NW23 or :3NW2;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:143 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.061
CYS40
3.833
HIS57
2.727
CYS58
3.840
TYR59A
3.852
TYR143
3.821
LEU146
3.636
ASP189
2.748
ALA190
2.783
CYS191
3.508
LYS192
3.564
GLY193
2.754
|
|||||
| Ligand Name: 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid | Ligand Info | |||||
| Structure Description | Coagulation factor XI protease domain in complex with active site inhibitor | PDB:6TS6 | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [20] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIKED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NW5 or .NW52 or .NW53 or :3NW5;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:143 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
3.806
CYS40
3.867
HIS57
2.676
CYS58
4.084
TYR143
4.150
LEU146
3.760
ASP189
2.747
ALA190
2.777
CYS191
3.393
LYS192
3.604
GLY193
2.745
ASP194
3.425
|
|||||
| Ligand Name: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2e | PDB:7V11 | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OQO or .OQO2 or .OQO3 or :3OQO;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.519
HIS414
3.038
LEU415
3.482
CYS416
3.913
HIS431
3.460
CYS432
4.044
TYR521
3.571
LEU524
3.744
ILE528
3.496
ASP569
3.621
ALA570
3.692
CYS571
3.211
LYS572
3.398
|
|||||
| Ligand Name: Methyl ~{n}-[4-[2-[(1~{s})-1-[[(~{e})-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)phenyl]prop-2-Enoyl]amino]-2-Phenyl-Ethyl]pyridin-4-Yl]phenyl]carbamate | Ligand Info | |||||
| Structure Description | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | PDB:5EXN | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | Yes | [11] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5SU or .5SU2 or .5SU3 or :35SU;style chemicals stick;color identity;select .A:38 or .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:58B or .A:58A or .A:59 or .A:143 or .A:147 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN38
4.805
ARG39
3.145
HIS40
1.856
LEU41
2.668
CYS42
3.031
HIS57
2.626
CYS58
3.150
TYR58B
3.966
PHE58A
4.708
GLY59
4.758
TYR143
2.802
LEU147
3.770
ILE151
3.347
ASP189
2.731
ALA190
3.589
CYS191
2.892
|
|||||
| Ligand Name: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2j | PDB:7V16 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OT7 or .OT72 or .OT73 or :3OT7;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.730
HIS414
3.734
LEU415
3.153
CYS416
3.823
HIS431
3.443
CYS432
4.053
TYR521
3.556
LEU524
3.697
ILE528
3.729
ASP569
3.714
ALA570
3.596
CYS571
3.218
LYS572
3.264
|
|||||
| Ligand Name: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2k | PDB:7V17 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OTL or .OTL2 or .OTL3 or :3OTL;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
4.018
HIS414
3.769
LEU415
3.230
CYS416
3.772
HIS431
3.472
CYS432
4.005
TYR521
3.801
LEU524
4.042
ILE528
3.743
ASP569
3.727
ALA570
3.711
CYS571
3.241
LYS572
3.293
|
|||||
| Ligand Name: 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2g | PDB:7V13 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORF or .ORF2 or .ORF3 or :3ORF;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
4.133
HIS414
3.890
LEU415
2.922
CYS416
3.779
HIS431
3.537
CYS432
4.043
TYR521
3.394
LEU524
4.082
ILE528
3.655
ASP569
3.696
ALA570
3.746
CYS571
3.189
LYS572
3.309
|
|||||
| Ligand Name: (2s)-2-[[(E)-3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)phenyl]prop-2-Enoyl]amino]-3-Phenyl-N-[4-(1h-1,2,3,4-Tetrazol-5-Yl)phenyl]propanamide | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CRC | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGER130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OTM or .OTM2 or .OTM3 or :3OTM;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:143 or .A:146 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
4.134
HIS38
4.134
LEU39
3.664
CYS40
3.942
HIS57
3.549
CYS58
3.823
TYR59A
4.935
TYR143
2.710
LEU146
4.021
ILE151
3.636
ASP189
3.567
ALA190
3.671
CYS191
3.361
LYS192
3.245
|
|||||
| Ligand Name: Acetylagmatine | Ligand Info | |||||
| Structure Description | Crystal structure of Factor XIa in complex with Clavatadine A | PDB:3BG8 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
IVGGTASVRG
379 EWPWQVTLHT389 TSPTQRHLCG399 GSIIGNQWIL409 TAAHCFYGVE419 SPKILRVYSG 429 ILNQSEIKED439 TSFFGVQEII449 IHDQYKMAES459 GYDIALLKLE469 TTVNYTDSQR 479 PISLPSKGER489 NVIYTDCWVT499 GWGYRKLRDK509 IQNTLQKAKI519 PLVTNEECQK 529 RYRGHKITHK539 MICAGYREGG549 KDACKGDSGG559 PLSCKHNEVW569 HLVGITSWGE 579 GCAQRERPGV589 YTNVVEYVDW599 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G0R or .G0R2 or .G0R3 or :3G0R;style chemicals stick;color identity;select .A:413 or .A:551 or .A:552 or .A:553 or .A:554 or .A:555 or .A:556 or .A:557 or .A:575 or .A:576 or .A:577 or .A:578 or .A:579 or .A:580 or .A:581 or .A:582 or .A:588 or .A:589 or .A:590; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide | Ligand Info | |||||
| Structure Description | Factor XIa in complex with compound 7 | PDB:6VLU | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [23] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R2Y or .R2Y2 or .R2Y3 or :3R2Y;style chemicals stick;color identity;select .A:431 or .A:475 or .A:476 or .A:524 or .A:552 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:600 or .A:605 or .A:606 or .A:607 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS431
3.753
ALA475
3.540
GLU476
3.304
LEU524
3.482
HIS552
3.754
ASP569
2.810
ALA570
3.121
CYS571
3.818
LYS572
3.805
GLY573
4.971
SER575
3.004
THR593
3.686
|
|||||
| Ligand Name: N-[(2s)-1-({4-[(Diaminomethylidene)amino]butyl}amino)-1-Oxo-3-Phenylpropan-2-Yl]-4-Hydroxy-2-Oxo-1,2-Dihydroquinoline-6-Carboxamide | Ligand Info | |||||
| Structure Description | Human FXIa in complex with small molecule inhibitors. | PDB:4D7F | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [24] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IXA or .IXA2 or .IXA3 or :3IXA;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:40 or .A:57 or .A:58 or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
3.808
HIS38
2.820
LEU39
3.340
CYS40
3.671
HIS57
3.585
CYS58
3.926
TYR143
2.521
ILE151
3.437
ASP189
2.864
ALA190
3.454
CYS191
3.514
LYS192
3.424
GLY193
2.848
|
|||||
| Ligand Name: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2f | PDB:7V12 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OR0 or .OR02 or .OR03 or :3OR0;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:434 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:600 or .A:605 or .A:606 or .A:607 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
4.322
HIS414
4.351
LEU415
3.501
CYS416
3.071
HIS431
2.897
CYS432
3.619
TYR434
4.653
TYR521
2.402
LEU524
3.839
ILE528
3.586
ASP569
2.838
ALA570
3.590
CYS571
2.414
LYS572
3.189
GLY573
2.716
|
|||||
| Ligand Name: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2i | PDB:7V15 | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OSX or .OSX2 or .OSX3 or :3OSX;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.943
HIS414
3.744
LEU415
3.311
CYS416
3.883
HIS431
3.609
CYS432
4.108
TYR521
3.433
LEU524
3.760
ILE528
3.774
ASP569
3.594
ALA570
3.645
CYS571
3.181
LYS572
3.283
|
|||||
| Ligand Name: 4-Methylquinoline-2,6-Diamine | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CR9 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OTW or .OTW2 or .OTW3 or :3OTW;style chemicals stick;color identity;select .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2h | PDB:7V14 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORU or .ORU2 or .ORU3 or :3ORU;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.919
HIS414
4.356
LEU415
4.146
CYS416
3.808
HIS431
3.452
CYS432
4.141
TYR521
3.232
LEU524
3.914
ILE528
3.751
ASP569
3.696
ALA570
3.691
CYS571
3.213
LYS572
3.227
|
|||||
| Ligand Name: 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide | Ligand Info | |||||
| Structure Description | Factor XIa in complex with compound 11 | PDB:6VLV | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [23] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R3A or .R3A2 or .R3A3 or :3R3A;style chemicals stick;color identity;select .A:431 or .A:475 or .A:476 or .A:524 or .A:549 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:600 or .A:604 or .A:605 or .A:606 or .A:607; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS431
3.815
ALA475
3.531
GLU476
3.643
LEU524
3.623
TYR549
4.762
ASP569
2.790
ALA570
3.261
CYS571
3.563
LYS572
3.728
GLY573
4.583
ASP574
4.651
SER575
2.763
|
|||||
| Ligand Name: 6-Chloro-4-methylquinolin-2(1H)-one | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CRE | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGER130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MVN or .MVN2 or .MVN3 or :3MVN;style chemicals stick;color identity;select .A:57 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: FXIa inhibitor 3f | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 3f | PDB:7V18 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OTX or .OTX2 or .OTX3 or :3OTX;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
4.081
HIS414
3.715
LEU415
3.264
CYS416
3.798
HIS431
3.597
CYS432
3.572
TYR521
3.878
LEU524
3.552
ILE528
3.564
ASP569
3.609
ALA570
3.623
CYS571
3.239
LYS572
3.274
|
|||||
| Ligand Name: N-[(2s)-1-({5-[(Diaminomethylidene)amino]pentyl}amino)-1-Oxo-3-Phenylpropan-2-Yl]-4-Hydroxy-2-Oxo-1,2-Dihydroquinoline-6-Carboxamide | Ligand Info | |||||
| Structure Description | Human FXIa in complex with small molecule inhibitors. | PDB:4D76 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [25] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J1J or .J1J2 or .J1J3 or :3J1J;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:224 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
3.732
HIS38
2.707
LEU39
3.255
CYS40
3.928
HIS57
3.606
CYS58
3.965
TYR59A
4.858
TYR143
2.477
ILE151
3.373
ASP189
2.619
ALA190
3.593
CYS191
3.754
LYS192
3.284
GLY193
2.807
|
|||||
| Ligand Name: methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2d | PDB:7V10 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OQI or .OQI2 or .OQI3 or :3OQI;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:434 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:600 or .A:605 or .A:606 or .A:607 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.301
HIS414
2.581
LEU415
2.990
CYS416
3.286
HIS431
2.856
CYS432
3.691
TYR434
4.616
TYR521
3.350
LEU524
3.828
ILE528
3.193
ASP569
2.748
ALA570
3.653
CYS571
2.342
LYS572
3.291
GLY573
2.756
|
|||||
| Ligand Name: methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | Ligand Info | |||||
| Structure Description | Factor XIa in Complex with Compound 2a | PDB:7V0Z | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [22] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OQ6 or .OQ62 or .OQ63 or :3OQ6;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:431 or .A:432 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.419
HIS414
3.034
LEU415
3.592
HIS431
3.484
CYS432
3.985
TYR521
4.115
LEU524
3.846
ILE528
3.289
ASP569
3.664
ALA570
3.696
CYS571
3.195
LYS572
3.329
GLY573
2.777
|
|||||
| Ligand Name: N-[(1s)-2-[(2-Amino-5-Quinolyl)methylamino]-1-Benzyl-2-Oxo-Ethyl]-4-Hydroxy-2-Oxo-1h-Quinoline-6-Carboxamide | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CRA | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XJ8 or .XJ82 or .XJ83 or :3XJ8;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:143 or .A:146 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
3.788
HIS38
2.797
LEU39
3.319
CYS40
4.473
HIS57
3.489
CYS58
4.220
TYR59A
4.535
TYR143
2.451
LEU146
4.488
ILE151
3.471
ASP189
2.955
ALA190
3.384
CYS191
3.900
|
|||||
| Ligand Name: {4-[(N-{3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]propanoyl}-L-Phenylalanyl)amino]phenyl}acetic Acid | Ligand Info | |||||
| Structure Description | Factor XIa in complex with a clorophenyl-tetrazole inhibitor | PDB:3SOR | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [26] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O58 or .O582 or .O583 or :3O58;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:434 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.677
HIS414
3.791
LEU415
3.383
CYS416
4.359
HIS431
3.456
CYS432
4.015
TYR434
4.683
TYR521
3.177
LEU524
3.977
ILE528
3.792
ASP569
3.419
ALA570
3.497
CYS571
3.203
LYS572
3.299
|
|||||
| Ligand Name: N-[(1s)-1-Benzyl-2-[2-[5-Chloro-2-(Tetrazol-1-Yl)phenyl]ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2-Oxo-1h-Quinoline-6-Carboxamide | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CRB | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7P0 or .7P02 or .7P03 or :37P0;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:40 or .A:57 or .A:58 or .A:143 or .A:146 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
3.914
HIS38
2.760
LEU39
3.254
CYS40
3.982
HIS57
3.433
CYS58
4.157
TYR143
2.571
LEU146
3.934
ILE151
3.459
ASP189
3.605
ALA190
3.483
CYS191
3.618
LYS192
3.474
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-Carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 6-Carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester | PDB:1ZSK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [27] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .421 or .4212 or .4213 or :3421;style chemicals stick;color identity;select .A:57 or .A:143 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(7-Carbamimidoyl-naphthalen-1-YL)-3-hydroxy-2-methyl-benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with N-(7-Carbamimidoyl-naphthalen-1-yl)-3-hydroxy-2-methyl-benzamide | PDB:1ZSJ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [28] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .709 or .7092 or .7093 or :3709;style chemicals stick;color identity;select .A:57 or .A:143 or .A:145 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS57
4.721
TYR143
4.058
LYS145
4.904
LEU146
3.700
ASP189
2.718
ALA190
3.243
CYS191
3.624
LYS192
3.589
GLY193
4.924
SER195
3.222
THR213
3.736
|
|||||
| Ligand Name: (2e)-N-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enamide | Ligand Info | |||||
| Structure Description | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide | PDB:4X6P | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [12] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3YU or .3YU2 or .3YU3 or :33YU;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58B or .A:58 or .A:59 or .A:143 or .A:147 or .A:150 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:225 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.534
HIS40
2.032
LEU41
2.532
CYS42
3.235
HIS57
2.649
TYR58B
4.102
CYS58
3.439
GLY59
4.699
TYR143
2.254
LEU147
3.768
LYS150
4.947
ILE151
3.388
ASP189
2.706
ALA190
3.652
CYS191
2.726
LYS192
3.232
|
|||||
| Ligand Name: (R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)benzyl)guanidine | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Factor XI in complex with 4-(guanidinomethyl)-phenylboronic acid | PDB:1ZMJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [29] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HDB or .HDB2 or .HDB3 or :3HDB;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
3.515
CYS40
3.797
HIS57
2.993
CYS58
4.429
ASP189
2.793
ALA190
3.061
CYS191
3.148
LYS192
3.428
GLY193
2.623
ASP194
3.671
SER195
1.414
|
|||||
| Ligand Name: 6-Chloro-2-hydroxyquinoline | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CR5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0TU or .0TU2 or .0TU3 or :30TU;style chemicals stick;color identity;select .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~2~-(Aminocarbonyl)-N~1~-{4-{[amino(imino)methyl]amino}-1-[hydroxy(1,3-thiazol-2-YL)methyl]butyl}valinamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Human Coagulation Factor XIa in Complex with alpha-Ketothiazole Arginine Derived Ligand | PDB:2FDA | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [30] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .682 or .6822 or .6823 or :3682;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:97 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.289
CYS40
4.631
HIS57
2.717
ALA97
3.768
ASP189
2.725
ALA190
3.152
CYS191
3.477
LYS192
3.573
GLY193
2.661
ASP194
3.034
SER195
1.440
|
|||||
| Ligand Name: (R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenyl)guanidine | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenyl)guanidine | PDB:1ZMN | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [29] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .427 or .4272 or .4273 or :3427;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(2-(3,4-Dichlorophenyl)-5-(isopropylamino)-6-oxopyrimidin-1(6H)-YL)-N-((S)-1-oxo-1-(thiazol-2-YL)-5-guanidinopentan-2-YL)acetamide | Ligand Info | |||||
| Structure Description | Factor XI complexed with a pyrimidinone inhibitor | PDB:1ZSL | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [31] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .624 or .6242 or .6243 or :3624;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:94 or .A:97 or .A:98 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.318
CYS40
4.521
HIS57
2.465
CYS58
4.874
TYR59A
3.192
TYR94
3.567
ALA97
4.455
GLU98
3.659
HIS174
4.223
ASP189
2.466
ALA190
3.232
CYS191
3.280
LYS192
3.448
GLY193
2.530
|
|||||
| Ligand Name: 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-6H-pyrimidin-1-YL)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | PDB:1ZTJ | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [32] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .632 or .6322 or .6323 or :3632;style chemicals stick;color identity;select .A:40 or .A:57 or .A:58 or .A:97 or .A:98 or .A:172 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS40
4.451
HIS57
2.957
CYS58
4.771
ALA97
4.381
GLU98
3.210
TYR172
4.456
HIS174
3.088
ASP189
2.351
ALA190
3.219
CYS191
3.222
LYS192
2.825
GLY193
2.707
ASP194
2.983
|
|||||
| Ligand Name: 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide | PDB:1ZPB | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [30] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .995 or .9952 or .9953 or :3995;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:97 or .A:98 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.604
CYS40
4.708
HIS57
2.695
CYS58
4.908
ALA97
3.654
GLU98
3.714
HIS174
4.080
ASP189
2.764
ALA190
3.338
CYS191
3.475
LYS192
2.999
GLY193
2.745
ASP194
3.086
|
|||||
| Ligand Name: Methyl N-[4-[5-Chloro-2-[[3-[5-Chloro-2-(Tetrazol-1-Yl)phenyl]propanoylamino]methyl]-1h-Imidazol-4-Yl]phenyl]carbamate | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CRD | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OTJ or .OTJ2 or .OTJ3 or :3OTJ;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:57 or .A:143 or .A:146 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
3.457
HIS38
2.856
LEU39
3.336
HIS57
3.735
TYR143
3.950
LEU146
4.345
ILE151
3.453
ASP189
3.672
ALA190
3.719
CYS191
3.416
LYS192
3.474
GLY193
2.987
|
|||||
| Ligand Name: (R)-1-(4-(4-(Hydroxymethyl)-1,3,2-dioxaborolan-2-YL)phenethyl)guanidine | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Factor XI in complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenethyl)guanidine | PDB:1ZML | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [29] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .412 or .4122 or .4123 or :3412;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-2-(3-((R)-1-(4-Bromophenyl)ethyl)ureido)-N-((S)-1-((S)-5-guanidino-1-oxo-1-(thiazol-2-YL)pentan-2-ylamino)-3-methyl-1-oxobutan-2-YL)-5-ureidopentanamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with a peptidomimetic Inhibitor | PDB:1ZOM | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [33] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .339 or .3392 or .3393 or :3339;style chemicals stick;color identity;select .A:40 or .A:57 or .A:58 or .A:97 or .A:98 or .A:143 or .A:172 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:224 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS40
4.804
HIS57
2.933
CYS58
4.844
ALA97
3.765
GLU98
3.213
TYR143
4.665
TYR172
4.944
HIS174
2.489
ASP189
2.564
ALA190
3.163
CYS191
3.322
LYS192
2.482
GLY193
2.651
ASP194
3.105
|
|||||
| Ligand Name: 3-Hydroxypropyl 3-[({7-[amino(imino)methyl]-1-naphthyl}amino)carbonyl]benzenesulfonate | Ligand Info | |||||
| Structure Description | Factor XI complexed with 3-hydroxypropyl 3-(7-amidinonaphthalene-1-carboxamido)benzenesulfonate | PDB:1ZRK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [34] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .367 or .3672 or .3673 or :3367;style chemicals stick;color identity;select .A:57 or .A:143 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1s)-1-Benzyl-2-[(6-Chloro-2-Oxo-1h-Quinolin-4-Yl)methylamino]-2-Oxo-Ethyl]-4-Hydroxy-2-Oxo-1h-Quinoline-6-Carbo | Ligand Info | |||||
| Structure Description | Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | PDB:4CRF | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [21] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R9B or .R9B2 or .R9B3 or :3R9B;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:40 or .A:57 or .A:58 or .A:143 or .A:146 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
3.762
HIS38
2.751
LEU39
3.208
CYS40
3.884
HIS57
3.457
CYS58
4.117
TYR143
2.673
LEU146
4.589
ILE151
3.431
ASP189
3.559
ALA190
3.592
CYS191
3.589
LYS192
3.270
|
|||||
| Ligand Name: N-[(1s)-1-Benzyl-2-(3-Guanidinopropylamino)-2-Oxo-Ethyl]-4-Hydroxy-2-Oxo-1h-Quinoline-6-Carboxamide | Ligand Info | |||||
| Structure Description | Human FXIa in complex with small molecule inhibitors. | PDB:4D7G | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | Yes | [35] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6U or .E6U2 or .E6U3 or :3E6U;style chemicals stick;color identity;select .A:37D or .A:38 or .A:39 or .A:40 or .A:57 or .A:58 or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG37D
3.847
HIS38
2.788
LEU39
3.249
CYS40
3.954
HIS57
3.601
CYS58
4.365
TYR143
2.697
ILE151
3.502
ASP189
2.840
ALA190
3.406
CYS191
3.394
LYS192
3.368
GLY193
2.757
|
|||||
| Ligand Name: 2-(5-Amino-6-oxo-2-M-tolyl-6H-pyrimidin-1-YL)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | PDB:1ZTK | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [36] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .62A or .62A2 or .62A3 or :362A;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:94 or .A:97 or .A:98 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.292
CYS40
4.096
HIS57
2.788
CYS58
4.285
TYR59A
4.303
TYR94
4.492
ALA97
4.148
GLU98
3.505
ASP189
2.751
ALA190
3.132
CYS191
3.368
LYS192
3.266
GLY193
2.914
|
|||||
| Ligand Name: N-[(2s)-1-({2-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]ethyl}amino)-1-Oxo-3-Phenylpropan-2-Yl]-3-Oxo-3,4-Dihydro-2h-1,4-Benzothiazine-7-Carboxamide | Ligand Info | |||||
| Structure Description | Benzothiazinone inhibitor in complex with FXIa | PDB:3SOS | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [26] |
| PDB Sequence |
IVGGTASVRG
397 EWPWQVTLHT407 TSPTQRHLCG417 GSIIGNQWIL427 TAAHCFYGVE437 SPKILRVYSG 447 ILNQSEIKED457 TSFFGVQEII467 IHDQYKMAES477 GYDIALLKLE487 TTVNYTDSQR 497 PISLPSKGDR507 NVIYTDCWVT517 GWGYRKLRDK527 IQNTLQKAKI537 PLVTNEECQK 547 RYRGHKITHK557 MICAGYREGG567 KDACKGDSGG577 PLSCKHNEVW587 HLVGITSWGE 597 GCAQRERPGV607 YTNVVEYVDW617 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O61 or .O612 or .O613 or :3O61;style chemicals stick;color identity;select .A:413 or .A:414 or .A:415 or .A:416 or .A:431 or .A:432 or .A:434 or .A:521 or .A:524 or .A:528 or .A:569 or .A:570 or .A:571 or .A:572 or .A:573 or .A:574 or .A:575 or .A:593 or .A:594 or .A:595 or .A:596 or .A:597 or .A:598 or .A:599 or .A:606 or .A:607 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG413
3.260
HIS414
2.789
LEU415
3.275
CYS416
4.428
HIS431
3.248
CYS432
4.151
TYR434
4.336
TYR521
3.445
LEU524
4.236
ILE528
3.405
ASP569
3.394
ALA570
3.320
CYS571
3.286
LYS572
3.359
|
|||||
| Ligand Name: 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-[2-(3-Chloro-phenyl)-2-hydroxy-acetylamino]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-3-methyl-butyramide | PDB:1ZPC | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [30] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .716 or .7162 or .7163 or :3716;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:97 or .A:98 or .A:172 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.836
CYS40
4.520
HIS57
2.779
CYS58
4.660
ALA97
3.816
GLU98
3.147
TYR172
4.451
HIS174
3.462
ASP189
2.711
ALA190
3.261
CYS191
3.292
LYS192
3.120
GLY193
2.661
|
|||||
| Ligand Name: N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-(3-methylphenyl)-6-oxo-5-(quinolin-8-ylmethylamino)pyrimidin-1-yl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with N-[4-Guanidino-1-(thiazole-2-carbonyl)-butyl]-2-{6-oxo-5-[(quinolin-8-ylmethyl)-amino]-2-m-tolyl-6H-pyrimidin-1-yl}-acetamide | PDB:1ZTL | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [37] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .737 or .7372 or .7373 or :3737;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:94 or .A:97 or .A:98 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.419
CYS40
4.764
HIS57
2.846
CYS58
4.892
TYR59A
4.252
TYR94
4.649
ALA97
4.335
GLU98
4.017
ASP189
2.523
ALA190
3.216
CYS191
3.174
LYS192
3.253
GLY193
2.455
|
|||||
| Ligand Name: 2-[2-[[3-(1,2,3,4-Tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid | Ligand Info | |||||
| Structure Description | Coagulation factor XI protease domain in complex with active site inhibitor | PDB:6TS7 | ||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | Yes | [20] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIKED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NWE or .NWE2 or .NWE3 or :3NWE;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:59A or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:226 or .A:227 or .A:228; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.157
CYS40
3.795
HIS57
2.555
CYS58
4.037
TYR59A
4.835
LEU146
4.908
ASP189
2.914
ALA190
2.723
CYS191
3.624
LYS192
3.578
GLY193
2.835
|
|||||
| Ligand Name: (1R)-2-{[Amino(imino)methyl]amino}-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-YL]phenyl}ethyl nicotinate | Ligand Info | |||||
| Structure Description | Factor XI catalytic domain complexed with 2-guanidino-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl nicotinate | PDB:1ZLR | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [29] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQAEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYADSQR 119 PISLPSKGDR130 NVIYTDCWVT139 GWGYRKLRDK149 IQNTLQKAKI160 PLVTNEECQK 170 RYRGHKITHK179 MICAGYREGG188 KDACKGDSGG197 PLSCKHNEVW203 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .368 or .3682 or .3683 or :3368;style chemicals stick;color identity;select .A:39 or .A:40 or .A:57 or .A:58 or .A:146 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
3.615
CYS40
3.873
HIS57
2.917
CYS58
4.683
LEU146
3.285
ASP189
2.676
ALA190
3.203
CYS191
3.149
LYS192
3.064
GLY193
2.719
ASP194
3.673
|
|||||
| Ligand Name: 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide | Ligand Info | |||||
| Structure Description | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide | PDB:5EXL | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [11] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG43 GSIIGNQWIL53 TAAHCFYGVE61 SPKILRVYSG 69 ILNQSEIKED79 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVGYGDSQR 119 PICLPSKGDR129 NVIYTDCWVT139 GWGYRKLRDK150 IQNTLQKAKI160 PLVTNEECQK 169 RYRGHKITHK179 MICAGYREGG187 KDACKGDSGG197 PLSCKHNEVW207 HLVGITSWGE 217 GCAQRERPGV227 YTNVVEYVDW237 ILEKTQAV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5SS or .5SS2 or .5SS3 or :35SS;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:42 or .A:57 or .A:58 or .A:143 or .A:151 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:218 or .A:219 or .A:220 or .A:226 or .A:227; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG39
3.572
HIS40
2.889
LEU41
3.303
CYS42
3.597
HIS57
3.315
CYS58
3.876
TYR143
2.602
ILE151
3.324
ASP189
2.858
ALA190
3.029
CYS191
3.147
LYS192
3.308
|
|||||
| Ligand Name: N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE | Ligand Info | |||||
| Structure Description | Factor XI catalytic domain complexed with N-((R)-1-(4-bromophenyl)ethyl)urea-Asn-Val-Arg-alpha-ketothiazole | PDB:1ZPZ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [38] |
| PDB Sequence |
IVGGTASVRG
25 EWPWQVTLHT35 TSPTQRHLCG41 GSIIGNQWIL53 TAAHCFYGVE60 SPKILRVYSG 70 ILNQSEIAED80 TSFFGVQEII89 IHDQYKMAES99 GYDIALLKLE109 TTVNYTDSQR 119 PISLPSKGDR130 TDCWVTGWGY143 RKLRDKIQNT154 LQKAKIPLVT164 NEECQKRYRG 173A HKITHKMICA183 GYREGGKDAC191 KGDSGGPLSC201 KHNEVWHLVG211 ITSWGEGCAQ 221 RERPGVYTNV231 VEYVDWILEK241 TQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BUK or .BUK2 or .BUK3 or :3BUK;style chemicals stick;color identity;select .A:40 or .A:57 or .A:97 or .A:98 or .A:143 or .A:174 or .A:189 or .A:190 or .A:191 or .A:192 or .A:193 or .A:194 or .A:195 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:224 or .A:226 or .A:227 or .A:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS40
4.608
HIS57
2.815
ALA97
3.829
GLU98
2.661
TYR143
4.723
HIS174
3.761
ASP189
2.643
ALA190
3.204
CYS191
3.378
LYS192
2.531
GLY193
2.600
ASP194
3.054
SER195
1.460
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors. Acta Crystallogr D Biol Crystallogr. 2005 Oct;61(Pt 10):1418-25. | ||||
| REF 2 | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy. J Med Chem. 2022 Feb 10;65(3):1770-1785. | ||||
| REF 3 | Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa. J Med Chem. 2008 Jun 26;51(12):3583-7. | ||||
| REF 4 | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J Med Chem. 2017 Feb 9;60(3):1060-1075. | ||||
| REF 5 | Phenylimidazoles as potent and selective inhibitors of coagulation factor XIa with in vivo antithrombotic activity. J Med Chem. 2014 Dec 11;57(23):9915-32. | ||||
| REF 6 | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa. Bioorg Med Chem Lett. 2020 Feb 15;30(4):126949. | ||||
| REF 7 | Discovery of a Potent Parenterally Administered Factor XIa Inhibitor with Hydroxyquinolin-2(1H)-one as the P2' Moiety. ACS Med Chem Lett. 2015 Apr 8;6(5):590-5. | ||||
| REF 8 | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species. J Med Chem. 2020 Jul 9;63(13):7226-7242. | ||||
| REF 9 | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability. Bioorg Med Chem Lett. 2019 Oct 1;29(19):126604. | ||||
| REF 10 | Novel phenylalanine derived diamides as Factor XIa inhibitors. Bioorg Med Chem Lett. 2016 Jan 15;26(2):472-478. | ||||
| REF 11 | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group. Bioorg Med Chem. 2016 May 15;24(10):2257-72. | ||||
| REF 12 | Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties. Bioorg Med Chem Lett. 2015 Apr 1;25(7):1635-42. | ||||
| REF 13 | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J Med Chem. 2017 Dec 14;60(23):9703-9723. | ||||
| REF 14 | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency. Bioorg Med Chem Lett. 2017 Aug 15;27(16):3833-3839. | ||||
| REF 15 | Potent, Orally Bioavailable, and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J Med Chem. 2020 Jan 23;63(2):784-803. | ||||
| REF 16 | Tetrahydroquinoline derivatives as potent and selective factor XIa inhibitors. J Med Chem. 2014 Feb 13;57(3):955-69. | ||||
| REF 17 | Pyridazine and pyridazinone derivatives as potent and selective factor XIa inhibitors. Bioorg Med Chem Lett. 2018 Apr 1;28(6):987-992. | ||||
| REF 18 | Macrocyclic factor XIa inhibitors. Bioorg Med Chem Lett. 2017 Sep 1;27(17):4056-4060. | ||||
| REF 19 | Pyridine and pyridinone-based factor XIa inhibitors. Bioorg Med Chem Lett. 2015 Feb 15;25(4):925-30. | ||||
| REF 20 | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach. J Med Chem. 2020 Aug 13;63(15):8088-8113. | ||||
| REF 21 | Creating novel activated factor XI inhibitors through fragment based lead generation and structure aided drug design. PLoS One. 2015 Jan 28;10(1):e0113705. | ||||
| REF 22 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J Med Chem. 2022 Aug 11;65(15):10419-10440. | ||||
| REF 23 | Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery. J Chem Inf Model. 2020 Sep 28;60(9):4144-4152. | ||||
| REF 24 | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd). | ||||
| REF 25 | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd). | ||||
| REF 26 | High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Apr 1;68(Pt 4):404-8. | ||||
| REF 27 | Synthesis and Optimization of Potent and Selective Inhibitors for Human Factor XIa: Substituted Naphthamidine Series | ||||
| REF 28 | Synthesis and Optimization of Potent and Selective Inhibitors for Human Factor XIa: Substituted Naphthamidine Series | ||||
| REF 29 | Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5022-7. | ||||
| REF 30 | Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine. Bioorg Med Chem Lett. 2006 Jun 1;16(11):3049-54. | ||||
| REF 31 | Pyrimidinone Inhibitors of a Thrombolytic Protease | ||||
| REF 32 | Pyrimidinone Inhibitors of a Thrombolytic Protease | ||||
| REF 33 | Design, synthesis, and biological evaluation of peptidomimetic inhibitors of factor XIa as novel anticoagulants. J Med Chem. 2006 Dec 28;49(26):7781-91. | ||||
| REF 34 | Synthesis and Optimization of Potent and Selective Inhibitors for Human Factor XIa: Substituted Naphthamidine Series | ||||
| REF 35 | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd). | ||||
| REF 36 | Pyrimidinone Inhibitors of a Thrombolytic Protease | ||||
| REF 37 | Pyrimidinone Inhibitors of a Thrombolytic Protease | ||||
| REF 38 | Design, Synthesis and Biological Evaluation of Peptidomimetic FXIa Inhibitors | ||||
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