Structure of PDB 1gjb Chain B Binding Site BS02

Receptor Information
>1gjb 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 ID130
InChIInChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)
InChIKeyLMGQGPVCSYOMNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4ccccc4
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)nc([nH]2)c3cccc(c3O)c4ccccc4)N
ACDLabs 10.04Oc4c(c1ccccc1)cccc4c3nc2cc(ccc2n3)C(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3cccc(c3O)c4ccccc4)/N
FormulaC20 H16 N4 O
Name2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBLCHEMBL327715
DrugBankDB01725
ZINCZINC000002047577
PDB chain1gjb Chain B Residue 251 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gjb Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 S190 C191 Q192 S195 V213 W215
Binding residue
(residue number reindexed from 1)		H46 S193 C194 Q195 S198 V216 W218
Annotation score1
Binding affinityMOAD: Ki=0.45uM
PDBbind-CN: -logKd/Ki=6.35,Ki=0.45uM
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:1gjb, PDBe:1gjb, PDBj:1gjb
PDBsum1gjb
PubMed11731301
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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