Target Binding Site Detail
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 |
Ligand General Information | Top | ||||
---|---|---|---|---|---|
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 | |||
Canonical SMILES | C1=CC=C(C=C1)CC(C(=O)NCCC2=C(C=CC(=C2)Cl)N3C=NN=N3)NC(=O)C4=CC5=C(C=C4)NC(=O)C=C5O | ||||
InChI | 1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1 | ||||
InChIKey | JAUUPTJHJIUVMZ-QHCPKHFHSA-N | ||||
PubChem Compound ID | 59402011 |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
PDB ID: 5E2P FACTOR XIA IN COMPLEX WITH THE INHIBITOR 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 | ||||||
Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | Yes | [1] |
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
|
|||||
|
ARG39
3.598
HIS40
1.857
LEU41
2.555
CYS42
2.923
HIS57
2.860
CYS58
3.226
TYR143
2.579
LEU147
3.745
ILE151
3.506
ASP189
2.681
ALA190
3.396
CYS191
2.956
LYS192
3.360
GLY193
2.773
|
|||||
PDB ID: 4CRB Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design | ||||||
Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
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
|
|||||
|
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
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Novel phenylalanine derived diamides as Factor XIa inhibitors. Bioorg Med Chem Lett. 2016 Jan 15;26(2):472-478. | ||||
REF 2 | Creating novel activated factor XI inhibitors through fragment based lead generation and structure aided drug design. PLoS One. 2015 Jan 28;10(1):e0113705. |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.