Structure of PDB 4crf Chain A Binding Site BS01

Receptor Information
>4crf 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 IDR9B
InChIInChI=1S/C29H23ClN4O5/c30-19-7-9-22-20(13-19)18(12-26(36)32-22)15-31-29(39)24(10-16-4-2-1-3-5-16)34-28(38)17-6-8-23-21(11-17)25(35)14-27(37)33-23/h1-9,11-14,24H,10,15H2,(H,31,39)(H,32,36)(H,34,38)(H2,33,35,37)/t24-/m0/s1
InChIKeyDNDMLXSODUEUMP-DEOSSOPVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc2c(c1)C(=CC(=O)N2)CNC(=O)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
CACTVS 3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCC2=CC(=O)Nc3c2cc(cc3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
CACTVS 3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45
FormulaC29 H23 Cl N4 O5
NameN-[(1S)-1-benzyl-2-[(6-chloro-2-oxo-1H-quinolin-4-yl)methylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carbo
ChEMBLCHEMBL4216226
DrugBank
ZINCZINC000263620368
PDB chain4crf Chain A Residue 1438 [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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PDB4crf Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H38 L39 H57 Y143 I151 D189 A190 K192 G193 S195 T213 W215 G216 G218 C219 G226 V227
Binding residue
(residue number reindexed from 1)		H27 L28 H44 Y134 I141 D182 A183 K185 G186 S188 T206 W208 G209 G211 C212 G219 V220
Annotation score1
Binding affinityMOAD: Ki=0.0005uM
PDBbind-CN: -logKd/Ki=9.30,Ki=0.5nM
BindingDB: IC50=1.000000nM,Ki=0.500000nM
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:4crf, PDBe:4crf, PDBj:4crf
PDBsum4crf
PubMed25629509
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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