Structure of PDB 1gi9 Chain B Binding Site BS02

Receptor Information
>1gi9 Chain B (length=245) 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
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand ID123
InChIInChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1
InChIKeyZFCKHJJALHETHG-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O
ACDLabs 10.04O(c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c(O)cc3)C
FormulaC15 H15 N4 O2
Name2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBL
DrugBankDB01905
ZINC
PDB chain1gi9 Chain B Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gi9 A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 S190 C191 Q192 S195 V213 W215 G216
Binding residue
(residue number reindexed from 1)		H46 S193 C194 Q195 S198 V216 W218 G219
Annotation score1
Binding affinityMOAD: Ki=1.1uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6.0uM
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:1gi9, PDBe:1gi9, PDBj:1gi9
PDBsum1gi9
PubMed11292354
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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