Structure of PDB 1gja Chain B Binding Site BS02

Receptor Information
>1gja 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 ID135
InChIInChI=1S/C14H13N3O2/c15-13(16)9-5-7-10(8-6-9)17-14(19)11-3-1-2-4-12(11)18/h1-8,18H,(H3,15,16)(H,17,19)
InChIKeyMYHDBRFFPZXDMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)NC(=O)c2ccccc2O)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)NC(=O)c2ccccc2O)/N
CACTVS 3.341NC(=N)c1ccc(NC(=O)c2ccccc2O)cc1
ACDLabs 10.04O=C(c1ccccc1O)Nc2ccc(C(=[N@H])N)cc2
FormulaC14 H13 N3 O2
NameN-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE
ChEMBLCHEMBL64708
DrugBank
ZINCZINC000003591050
PDB chain1gja 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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PDB1gja Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 C191 Q192 G193 S195 G219 C220
Binding residue
(residue number reindexed from 1)		H46 D192 S193 C194 Q195 G196 S198 G221 C222
Annotation score1
Binding affinityMOAD: Ki=3.8uM
PDBbind-CN: -logKd/Ki=5.42,Ki=3.8uM
BindingDB: Ki=2700nM
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:1gja, PDBe:1gja, PDBj:1gja
PDBsum1gja
PubMed11731301
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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