Structure of PDB 5wxs Chain U Binding Site BS01

Receptor Information
>5wxs 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
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
Ligand information
Ligand ID7YF
InChIInChI=1S/C13H20N6O4/c14-13(15)16-5-1-2-8(7-20)18-11(22)6-17-12(23)9-3-4-10(21)19-9/h3-4,7-9H,1-2,5-6H2,(H,17,23)(H,18,22)(H,19,21)(H4,14,15,16)/t8-,9+/m0/s1
InChIKeyWUOPPCVXHFRAOP-DTWKUNHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C=C1)C=O
OpenEye OEToolkits 2.0.6C1=CC(=O)NC1C(=O)NCC(=O)NC(CCCNC(=N)N)C=O
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@H]1C=CC(=O)N1
CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H]1NC(=O)C=C1)C=O
FormulaC13 H20 N6 O4
Name(2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5wxs Chain U Residue 301 [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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PDB5wxs Crystal structure of uPA in complex with S2444
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H99 D189 S190 Q192 S195 S214 G216
Binding residue
(residue number reindexed from 1)		H94 D192 S193 Q195 S198 S217 G219
Annotation score1
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:5wxs, PDBe:5wxs, PDBj:5wxs
PDBsum5wxs
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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