Structure of PDB 4na7 Chain A Binding Site BS01

Receptor Information
>4na7 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
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Ligand information
Ligand ID1T5
InChIInChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
InChIKeyPDUMJXCNOKHQKH-SVXHESJVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[C@@H]3C[C@](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2c(c1)[C@@](C[C@H](N2)c3cc(cc(c3)NC(=O)CC(C)C)c4ccc(cc4C(=O)O)C(=O)N)(C)c5ccccc5)\N
OpenEye OEToolkits 1.7.6CC(C)CC(=O)Nc1cc(cc(c1)C2CC(c3cc(ccc3N2)C(=N)N)(C)c4ccccc4)c5ccc(cc5C(=O)O)C(=O)N
CACTVS 3.385CC(C)CC(=O)Nc1cc(cc(c1)c2ccc(cc2C(O)=O)C(N)=O)[CH]3C[C](C)(c4ccccc4)c5cc(ccc5N3)C(N)=N
ACDLabs 12.01O=C(O)c1cc(C(=O)N)ccc1c2cc(cc(NC(=O)CC(C)C)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C
FormulaC36 H37 N5 O4
Name3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid
ChEMBLCHEMBL3127491
DrugBank
ZINC
PDB chain4na7 Chain A Residue 301 [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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PDB4na7 Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L41 H57 Y58B D189 A190 K192 G193 S195 S214 W215 G216 G218 C219
Binding residue
(residue number reindexed from 1)		L28 H44 Y47 D182 A183 K185 G186 S188 S207 W208 G209 G211 C212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.70,Ki=0.20nM
BindingDB: Ki=0.200000nM
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:4na7, PDBe:4na7, PDBj:4na7
PDBsum4na7
PubMed24405333
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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