Structure of PDB 1gjd Chain B Binding Site BS02

Receptor Information
>1gjd 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 ID136
InChIInChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
InChIKeyQKGFTDAISIBIBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)N
CACTVS 3.341Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1Cl)NC(=O)c2cc(cc(c2O)I)C)/N
ACDLabs 10.04Clc1cc(ccc1C(=[N@H])N)NC(=O)c2cc(cc(I)c2O)C
FormulaC15 H13 Cl I N3 O2
NameN-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE
ChEMBLCHEMBL62897
DrugBankDB06857
ZINCZINC000003591047
PDB chain1gjd 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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PDB1gjd Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 G193 S195 W215 G216 G219 C220 G226
Binding residue
(residue number reindexed from 1)		D192 S193 C194 Q195 G196 S198 W218 G219 G221 C222 G229
Annotation score1
Binding affinityMOAD: Ki=6uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6.0uM
BindingDB: Ki=6000nM
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:1gjd, PDBe:1gjd, PDBj:1gjd
PDBsum1gjd
PubMed11731301
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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