Structure of PDB 5qcl Chain A Binding Site BS01

Receptor Information
>5qcl 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 IDBUY
InChIInChI=1S/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/m0/s1
InChIKeyXLVCNINDJUKQNE-FRHHVXPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCN([C@@H]2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
CACTVS 3.385OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c4cc(Cl)ccc4n5cnnn5)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCN(C2C(=O)Nc3ccc(cc3)C(=O)O)C(=O)C=Cc4cc(ccc4n5cnnn5)Cl
CACTVS 3.385OC(=O)c1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4cc(Cl)ccc4n5cnnn5)cc1
FormulaC27 H21 Cl N6 O4
Name4-[[(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
ChEMBLCHEMBL3701219
DrugBank
ZINCZINC000145838610
PDB chain5qcl 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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PDB5qcl Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
Resolution2.11 Å
Binding residue
(original residue number in PDB)		H57 Y143 I151 D189 A190 C191 K192 G193 S195 T213 W215 G216 G218 C219 G226 V227
Binding residue
(residue number reindexed from 1)		H44 Y134 I141 D182 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212 G219 V220
Annotation score1
Binding affinityMOAD: Ki=11nM
PDBbind-CN: -logKd/Ki=7.96,Ki=11nM
BindingDB: Ki=10.32nM
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
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Biological Process
External links
PDB RCSB:5qcl, PDBe:5qcl, PDBj:5qcl
PDBsum5qcl
PubMed29077405
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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