Structure of PDB 1gj4 Chain H Binding Site BS03

Receptor Information
>1gj4 Chain H (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPW
DKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDI
ALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQP
SVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGG
PFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF
G
Ligand information
Ligand ID132
InChIInChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
InChIKeyFEKRWNWZMOSVBX-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c(cc2c(c1)nc(c2)c4cccc(c3ccccc3)c4O)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4
FormulaC21 H17 Cl N3 O
Name6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE
ChEMBL
DrugBankDB03865
ZINC
PDB chain1gj4 Chain H Residue 410 [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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PDB1gj4 Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H57 W60D K60F D189 A190 E192 S195 V213 W215 G219
Binding residue
(residue number reindexed from 1)		H43 W50 K52 D192 A193 E195 S198 V218 W220 G223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.07,Ki=85uM
BindingDB: Ki=60000nM
Enzymatic activity
Enzyme Commision number 3.4.21.5: thrombin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
Biological Process
GO:0006508 proteolysis
GO:0007596 blood coagulation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1gj4, PDBe:1gj4, PDBj:1gj4
PDBsum1gj4
PubMed11731301
UniProtP00734|THRB_HUMAN Prothrombin (Gene Name=F2)

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