Structure of PDB 1gj7 Chain B Binding Site BS02

Receptor Information
>1gj7 Chain B (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
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 chain1gj7 Chain B Residue 251 [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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PDB1gj7 Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 Q192 S195 V213 S214 W215 G219 C220 G226 V227
Binding residue
(residue number reindexed from 1)		H46 D192 S193 Q195 S198 V216 S217 W218 G221 C222 G229 V230
Annotation score1
Binding affinityMOAD: Ki=0.009uM
PDBbind-CN: -logKd/Ki=7.89,Ki=0.013uM
BindingDB: Ki=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H46 D97 Q195 G196 D197 S198 G199
Enzyme Commision number 3.4.21.73: u-plasminogen activator.
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:1gj7, PDBe:1gj7, PDBj:1gj7
PDBsum1gj7
PubMed11731301
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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