Structure of PDB 1o5a Chain B Binding Site BS02

Receptor Information
>1o5a 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
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDACQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
Ligand information
Ligand ID696
InChIInChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
InChIKeyGAVRMVQHHVMXFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4
FormulaC21 H17 N3 O
Name3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
CRA_8696
ChEMBLCHEMBL96433
DrugBankDB03159
ZINCZINC000002047576
PDB chain1o5a 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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PDB1o5a Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA)
Resolution1.68 Å
Binding residue
(original residue number in PDB)		C42 H57 C58 A190 Q192 S195 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		C31 H46 C47 A193 Q195 S198 V216 W218 G219 G221
Annotation score1
Binding affinityMOAD: Ki=0.38uM
PDBbind-CN: -logKd/Ki=6.42,Ki=0.38uM
BindingDB: Ki=72nM
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:1o5a, PDBe:1o5a, PDBj:1o5a
PDBsum1o5a
PubMed15522303
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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