Structure of PDB 1w11 Chain U Binding Site BS01

Receptor Information
>1w11 Chain U (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
Ligand information
Ligand IDSK1
InChIInChI=1S/C21H27N5O5S/c1-14(20(28)24-11-15-7-9-17(10-8-15)19(22)23)25-21(29)18(12-27)26-32(30,31)13-16-5-3-2-4-6-16/h2-10,14,18,26-27H,11-13H2,1H3,(H3,22,23)(H,24,28)(H,25,29)/t14-,18+/m0/s1
InChIKeyQJNHUFOFEMCMGR-KBXCAEBGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)N
CACTVS 3.341C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)/N
ACDLabs 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)C)CO)Cc2ccccc2
FormulaC21 H27 N5 O5 S
NameN-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE
ChEMBLCHEMBL158405
DrugBank
ZINCZINC000013438830
PDB chain1w11 Chain U Residue 1247 [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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PDB1w11 Crystals of Urokinase Type Plasminogen Activator Complexes Reveal the Binding Mode of Peptidomimetic Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H57 L97B H99 D189 S190 C191 Q192 S195 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H46 L92 H94 D192 S193 C194 Q195 S198 W218 G219 G221 C222
Annotation score1
Binding affinityMOAD: Ki=6nM
PDBbind-CN: -logKd/Ki=8.22,Ki=6nM
BindingDB: Ki=7.7nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1w11, PDBe:1w11, PDBj:1w11
PDBsum1w11
PubMed12684001
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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