Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T38509 | Target Info | |||
| Target Name | Coagulation factor XII (F12) | ||||
| Synonyms | Hageman factor; HAF | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | F12 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Benzamidine | Ligand Info | |||||
| Structure Description | Structures of the two-chain human plasma Factor XIIa co-crystallized with potent inhibitors | PDB:6B74 | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [1] |
| PDB Sequence |
VVGGLVALRG
25 AHPYIAALYW37 GHSFCAGSLI47 APCWVLTAAH57 CLQDRPAPED63 LTVVLGQERR 73 NHSCEPCQTL83 AVRSYRLHEA93 FSPVSYQHDL103 ALLRLQEDAD109D GSCALLSPYV 118 QPVCLPSGAA128 RPSETTLCQV138 AGWGHQFEGA148 EEYASFLQEA158 QVPFLSLERC 168 SAPDVHGSSI176 LPGMLCAGFL185 EGGTDACQGD194 SGGPLVCEDQ204 AAERRLTLQG 211 IISWGSGCGD221A RNKPGVYTDV231 AYYLAWIREH241 TVS
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| Ligand Name: US10875851, Example 114 | Ligand Info | |||||
| Structure Description | Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) | PDB:6X0T | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [2] |
| PDB Sequence |
LSCGQRLRVV
374 GGLVALRGAH384 PYIAALYWGH394 SFCAGSLIAP404 CWVLTAAHCL414 QDRPAPEDLT 424 VVLGQERRNH434 SCEPCQTLAV444 RSYRLHEAFS454 PVSYQHDLAL464 LRLQEDADGS 474 CALLSPYVQP484 VCLPSLCQVA503 GWGHQFEGAE513 EYASFLQEAQ523 VPFLSLERCS 533 APDVHGSSIL543 PGMLCAGFLE553 GGTDACQGDS563 GGPLVCEDQA573 AERRLTLQGI 583 ISWGSGCGDR593 NKPGVYTDVA603 YYLAWIREHT613 V
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TRP392
3.887
SER395
4.328
PHE396
3.404
CYS397
3.477
HIS412
3.402
CYS413
3.290
PRO455
4.143
VAL456
3.695
SER457
4.651
TYR458
3.539
GLU510
3.324
TYR515
4.597
ASP557
4.914
ALA558
3.837
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| Ligand Name: (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of human plasma factor XIIa in complex with (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 7) | PDB:6X0S | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
LSCGQRLRVV
374 GGLVALRGAH384 PYIAALYWGH394 SFCAGSLIAP404 CWVLTAAHCL414 QDRPAPEDLT 424 VVLGQERRNH434 SCEPCQTLAV444 RSYRLHEAFS454 PVSYQHDLAL464 LRLQEDADGS 474 CALLSPYVQP484 VCLPSLCQVA503 GWGHQFEGAE513 EYASFLQEAQ523 VPFLSLERCS 533 APDVHGSSIL543 PGMLCAGFLE553 GGTDACQGDS563 GGPLVCEDQA573 AERRLTLQGI 583 ISWGSGCGDR593 NKPGVYTDVA603 YYLAWIREHT613 V
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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 .UJA or .UJA2 or .UJA3 or :3UJA;style chemicals stick;color identity;select .A:392 or .A:394 or .A:395 or .A:396 or .A:397 or .A:412 or .A:413 or .A:455 or .A:456 or .A:457 or .A:458 or .A:510 or .A:515 or .A:558 or .A:559 or .A:560 or .A:561 or .A:562 or .A:563 or .A:584 or .A:585 or .A:586 or .A:587 or .A:588 or .A:589 or .A:590 or .A:597; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP392
4.923
HIS394
4.816
SER395
3.725
PHE396
3.311
CYS397
3.577
HIS412
3.232
CYS413
4.204
PRO455
4.378
VAL456
3.626
SER457
4.723
TYR458
3.478
GLU510
3.713
TYR515
4.002
ALA558
3.904
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| Ligand Name: [3-(1-Aminoisoquinolin-6-yl)phenyl]boronic acid | Ligand Info | |||||
| Structure Description | Structures of the two-chain human plasma factor XIIa co-crystallized with potent inhibitors | PDB:6B77 | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [1] |
| PDB Sequence |
VVGGLVALRG
25 AHPYIAALYW37 GHSFCAGSLI47 APCWVLTAAH57 CLQDRPAPED63 LTVVLGQERR 73 NHSCEPCQTL83 AVRSYRLHEA93 FSPVSYQHDL103 ALLRLQEDAD109D GSCALLSPYV 118 QPVCLPSGAA128 RPSETTLCQV138 AGWGHQFEGA148 EEYASFLQEA158 QVPFLSLERC 168 SAPDVHGSSI176 LPGMLCAGFL185 EGGTDACQGD194 SGGPLVCEDQ204 AAERRLTLQG 211 IISWGSGCGD221A RNKPGVYTDV231 AYYLAWIREH241 TVS
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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 .CWV or .CWV2 or .CWV3 or :3CWV;style chemicals stick;color identity;select .B:41 or .B:42 or .B:57 or .B:58 or .B:151 or .B:189 or .B:190 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:219 or .B:220 or .B:221 or .B:225 or .B:226 or .B:227 or .B:228; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE41
4.058
CYS42
4.118
HIS57
3.455
CYS58
4.615
TYR151
4.043
ASP189
2.776
ALA190
2.959
CYS191
3.584
GLN192
3.104
GLY193
2.927
ASP194
3.538
SER195
1.562
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of human plasma beta-factor XIIa cocrystallized with potent inhibitors. Blood Adv. 2018 Mar 13;2(5):549-558. | ||||
| REF 2 | Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) | ||||
| REF 3 | Structure of human plasma factor XIIa in complex with (2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 7) | ||||
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