Structure of PDB 3mwi Chain U Binding Site BS01

Receptor Information
>3mwi Chain U (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
Ligand information
Ligand IDB25
InChIInChI=1S/C9H8N4O2/c10-9(11)8-4-5-3-6(13(14)15)1-2-7(5)12-8/h1-4,12H,(H3,10,11)
InChIKeyZFLOQYGDSBVASK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(/c1cc2cc(ccc2[nH]1)[N+](=O)[O-])\N
ACDLabs 12.01[O-][N+](=O)c1cc2c(cc1)nc(c2)C(=[N@H])N
OpenEye OEToolkits 1.7.0c1cc2c(cc1[N+](=O)[O-])cc([nH]2)C(=N)N
CACTVS 3.370NC(=N)c1[nH]c2ccc(cc2c1)[N+]([O-])=O
FormulaC9 H8 N4 O2
Name5-nitro-1H-indole-2-carboximidamide;
5-nitro-1H-indole-2-amidine
ChEMBL
DrugBank
ZINCZINC000066167001
PDB chain3mwi Chain U Residue 1244 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mwi The complex crystal Structure of Urokianse and 5-nitro-1H-indole-2-amidine
Resolution2.03 Å
Binding residue
(original residue number in PDB)		S190 Q192 S195 V213 W215 G216 G226 V227
Binding residue
(residue number reindexed from 1)		S193 Q195 S198 V216 W218 G219 G229 V230
Annotation score1
Enzymatic activity
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:3mwi, PDBe:3mwi, PDBj:3mwi
PDBsum3mwi
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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