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BioLiP

Structure of PDB 4cr5 Chain A Binding Site BS01

Receptor Information
>4cr5 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
SPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Ligand information
Ligand ID0TU
InChIInChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
InChIKeyOJEBWFGRUPIVSD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc2ccc1c(C=CC(=O)N1)c2
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)C=CC(=O)N2
CACTVS 3.385Clc1ccc2NC(=O)C=Cc2c1
FormulaC9 H6 Cl N O
Name6-chloroquinolin-2(1H)-one
ChEMBLCHEMBL3929492
DrugBank
ZINCZINC000012959363
PDB chain4cr5 Chain A Residue 1489 [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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PDB4cr5 Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D189 A190 T213 W215 G216 G218 C219 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		D182 A183 T206 W208 G209 G211 C212 G219 V220 Y221
Annotation score1
Binding affinityMOAD: Ki=70uM
PDBbind-CN: -logKd/Ki=4.15,Ki=70uM
BindingDB: Ki=70000nM,IC50=140000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4cr5, PDBe:4cr5, PDBj:4cr5
PDBsum4cr5
PubMed25629509
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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