Structure of PDB 1o3p Chain B Binding Site BS02

Receptor Information
>1o3p 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 ID655
InChIInChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
InChIKeyWCFWDBPDMBXMTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]
FormulaC19 H20 N4 O2
Name2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE;
CRA_10655
ChEMBLCHEMBL303992
DrugBankDB02526
ZINCZINC000012354873
PDB chain1o3p 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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PDB1o3p Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H57 C58 S190 C191 Q192 S195 V213 W215
Binding residue
(residue number reindexed from 1)		H46 C47 S193 C194 Q195 S198 V216 W218
Annotation score1
Binding affinityMOAD: Ki=0.22uM
PDBbind-CN: -logKd/Ki=6.66,Ki=0.22uM
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:1o3p, PDBe:1o3p, PDBj:1o3p
PDBsum1o3p
PubMed12742021
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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