Structure of PDB 4na9 Chain H Binding Site BS01

Receptor Information
>4na9 Chain H (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHY
RGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLR
APFP
Ligand information
Ligand ID1T7
InChIInChI=1S/C29H26N4O2/c30-21-13-19(22-8-4-5-9-23(22)29(34)35)12-20(14-21)27-16-24(17-6-2-1-3-7-17)25-15-18(28(31)32)10-11-26(25)33-27/h1-15,24,27,33H,16,30H2,(H3,31,32)(H,34,35)/t24-,27+/m1/s1
InChIKeyXUJJWQQLMFLJKO-SQHAQQRYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccccc1c2cc(cc(N)c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)C5
CACTVS 3.385NC(=N)c1ccc2N[CH](C[CH](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
CACTVS 3.385NC(=N)c1ccc2N[C@@H](C[C@H](c3ccccc3)c2c1)c4cc(N)cc(c4)c5ccccc5C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC(Nc3c2cc(cc3)C(=N)N)c4cc(cc(c4)N)c5ccccc5C(=O)O
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2c(c1)[C@H](C[C@H](N2)c3cc(cc(c3)N)c4ccccc4C(=O)O)c5ccccc5)/N
FormulaC29 H26 N4 O2
Name3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]biphenyl-2-carboxylic acid
ChEMBLCHEMBL3127485
DrugBank
ZINCZINC000098208021
PDB chain4na9 Chain H 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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PDB4na9 Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 K192 G193 S195 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H41 D186 S187 K189 G190 S192 S211 W212 G213 G215 C216
Annotation score1
Binding affinityMOAD: Ki=41nM
PDBbind-CN: -logKd/Ki=7.39,Ki=41nM
Enzymatic activity
Enzyme Commision number 3.4.21.21: coagulation factor VIIa.
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:4na9, PDBe:4na9, PDBj:4na9
PDBsum4na9
PubMed24405333
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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