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Structure of PDB 1w0z Chain U Binding Site BS01

Receptor Information
>1w0z 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 IDSI1
InChIInChI=1S/C18H29N5O5S/c1-3-4-9-29(27,28)23-15(11-24)18(26)22-12(2)17(25)21-10-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,23-24H,3-4,9-11H2,1-2H3,(H3,19,20)(H,21,25)(H,22,26)/t12-,15+/m0/s1
InChIKeyGDNHYCQJIXDFDC-SWLSCSKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCC[S](=O)(=O)N[CH](CO)C(=O)N[CH](C)C(=O)NCc1ccc(cc1)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)N
CACTVS 3.341CCCC[S](=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)C(N)=N
ACDLabs 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)C)CO)CCCC
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)CCCC)/N
FormulaC18 H29 N5 O5 S
NameN-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000016051596
PDB chain1w0z Chain U Residue 1245 [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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PDB1w0z Crystals of urokinase type plasminogen activator complexes reveal the binding mode of peptidomimetic inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L97B H99 D189 S190 S195 V213 W215 G216 R217 G219
Binding residue
(residue number reindexed from 1)		L92 H94 D192 S193 S198 V216 W218 G219 R220 G221
Annotation score1
Binding affinityMOAD: Ki=21nM
PDBbind-CN: -logKd/Ki=7.68,Ki=21nM
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:1w0z, PDBe:1w0z, PDBj:1w0z
PDBsum1w0z
PubMed12684001
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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