Structure of PDB 4cr9 Chain A Binding Site BS01

Receptor Information
>4cr9 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 IDOTW
InChIInChI=1S/C10H11N3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5H,11H2,1H3,(H2,12,13)
InChIKeyRTLBVOMPQYBAQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(cc(c2cc(ccc12)N)C)N
OpenEye OEToolkits 1.7.6Cc1cc(nc2c1cc(cc2)N)N
CACTVS 3.385Cc1cc(N)nc2ccc(N)cc12
FormulaC10 H11 N3
Name4-methylquinoline-2,6-diamine
ChEMBL
DrugBank
ZINC
PDB chain4cr9 Chain A Residue 1489 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cr9 Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D189 A190 K192 W215 G216 G218 C219
Binding residue
(residue number reindexed from 1)		D182 A183 K185 W208 G209 G211 C212
Annotation score1
Binding affinityMOAD: Ki=80uM
PDBbind-CN: -logKd/Ki=4.10,Ki=80uM
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:4cr9, PDBe:4cr9, PDBj:4cr9
PDBsum4cr9
PubMed25629509
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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