Structure of PDB 5qcm Chain A Binding Site BS01

Receptor Information
>5qcm Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Ligand information
Ligand IDBVJ
InChIInChI=1S/C28H23ClFN7O4/c1-41-28(40)33-19-8-6-18(7-9-19)32-27(39)26-20-5-3-2-4-17(20)14-15-36(26)24(38)13-10-21-23(37-16-31-34-35-37)12-11-22(29)25(21)30/h2-13,16,26H,14-15H2,1H3,(H,32,39)(H,33,40)/b13-10+/t26-/m0/s1
InChIKeyVNRXJEHYEMPJMV-ITMPFJHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc(cc1)NC(=O)C2c3ccccc3CCN2C(=O)C=Cc4c(ccc(c4F)Cl)n5cnnn5
CACTVS 3.385COC(=O)Nc1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c(F)c(Cl)ccc4n5cnnn5)cc1
CACTVS 3.385COC(=O)Nc1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F)c(Cl)ccc4n5cnnn5)cc1
OpenEye OEToolkits 2.0.6COC(=O)Nc1ccc(cc1)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c4c(ccc(c4F)Cl)n5cnnn5
FormulaC28 H23 Cl F N7 O4
Namemethyl ~{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
ChEMBLCHEMBL4081335
DrugBank
ZINC
PDB chain5qcm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5qcm Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 I151 A190 C191 K192 G193 S195 T213 S214 W215 G216 G218 C219 V227
Binding residue
(residue number reindexed from 1)		H44 I141 A183 C184 K185 G186 S188 T206 S207 W208 G209 G211 C212 V220
Annotation score1
Binding affinityMOAD: Ki=110nM
PDBbind-CN: -logKd/Ki=6.96,Ki=110nM
BindingDB: Ki=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.27: coagulation factor XIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5qcm, PDBe:5qcm, PDBj:5qcm
PDBsum5qcm
PubMed29077405
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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