Structure of PDB 4crb Chain A Binding Site BS01

Receptor Information
>4crb 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 ID7P0
InChIInChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1
InChIKeyJAUUPTJHJIUVMZ-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3ccccc3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5
CACTVS 3.385OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
ACDLabs 12.01O=C2Nc1ccc(cc1C(O)=C2)C(=O)NC(C(=O)NCCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5
FormulaC28 H24 Cl N7 O4
NameN-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
ChEMBLCHEMBL3754781
DrugBank
ZINCZINC000043201618
PDB chain4crb Chain A Residue 1485 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4crb Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H38 L39 H57 Y143 I151 D189 A190 C191 K192 G193 S195 W215 G218 C219 V227
Binding residue
(residue number reindexed from 1)		H27 L28 H44 Y134 I141 D182 A183 C184 K185 G186 S188 W208 G211 C212 V220
Annotation score1
Binding affinityMOAD: Ki=0.027uM
PDBbind-CN: -logKd/Ki=7.57,Ki=0.027uM
BindingDB: Ki=1.6nM
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:4crb, PDBe:4crb, PDBj:4crb
PDBsum4crb
PubMed25629509
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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