Structure of PDB 4cra Chain A Binding Site BS01

Receptor Information
>4cra 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 IDXJ8
InChIInChI=1S/C29H25N5O4/c30-26-12-10-20-19(7-4-8-22(20)32-26)16-31-29(38)24(13-17-5-2-1-3-6-17)34-28(37)18-9-11-23-21(14-18)25(35)15-27(36)33-23/h1-12,14-15,24H,13,16H2,(H2,30,32)(H,31,38)(H,34,37)(H2,33,35,36)/t24-/m0/s1
InChIKeyWHPQJMIXRFKMJB-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
CACTVS 3.385Nc1ccc2c(CNC(=O)[CH](Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)cccc2n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5)O
ACDLabs 12.01O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5
FormulaC29 H25 N5 O4
NameN-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
ChEMBL
DrugBank
ZINCZINC000215991781
PDB chain4cra Chain A Residue 1491 [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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PDB4cra Creating Novel Activated Factor Xi Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H38 L39 H57 Y143 I151 D189 A190 K192 G193 S195 W215 G216 G218
Binding residue
(residue number reindexed from 1)		H27 L28 H44 Y134 I141 D182 A183 K185 G186 S188 W208 G209 G211
Annotation score1
Binding affinityMOAD: Ki=0.06uM
PDBbind-CN: -logKd/Ki=7.22,Ki=0.06uM
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:4cra, PDBe:4cra, PDBj:4cra
PDBsum4cra
PubMed25629509
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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