Structure of PDB 1gj9 Chain B Binding Site BS02

Receptor Information
>1gj9 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 ID134
InChIInChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1
InChIKeyHUYQYLFFFNSAAX-BUXKBTBVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cc2cc([nH]c2cc1F)c3cccc(c3O)OC4CCCCC4C)N
ACDLabs 10.04Fc1c(cc2c(c1)nc(c2)c4cccc(OC3CCCCC3C)c4O)C(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cc2cc([nH]c2cc1F)c3cccc(c3O)O[C@H]4CCCC[C@@H]4C)/N
CACTVS 3.341C[C@H]1CCCC[C@@H]1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N
CACTVS 3.341C[CH]1CCCC[CH]1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N
FormulaC22 H24 F N3 O2
Name6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE
ChEMBL
DrugBankDB06856
ZINCZINC000006494961
PDB chain1gj9 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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PDB1gj9 Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V41 H57 C58 D189 S190 Q192 S195 V213 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		V30 H46 C47 D192 S193 Q195 S198 V216 S217 W218 G219 G221
Annotation score1
Binding affinityMOAD: Ki=0.011uM
BindingDB: Ki=140nM
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:1gj9, PDBe:1gj9, PDBj:1gj9
PDBsum1gj9
PubMed11731301
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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