Structure of PDB 1w14 Chain U Binding Site BS01

Receptor Information
>1w14 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 IDSH1
InChIInChI=1S/C20H34N6O6S/c1-14(18(29)25-16(12-27)8-5-10-23-20(21)22)24-19(30)17(13-28)26-33(31,32)11-9-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,26-28H,5,8-13H2,1H3,(H,24,30)(H,25,29)(H4,21,22,23)/t14-,16-,17+/m0/s1
InChIKeyRWZMJXITHWDHNE-BHYGNILZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(CCC/N=C(\N)N)CO)C(NC(=O)C(NS(=O)(=O)CCc1ccccc1)CO)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(CCCN=C(N)N)CO)NC(=O)C(CO)NS(=O)(=O)CCc1ccccc1
CACTVS 3.341C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[C@H](CO)CCCN=C(N)N
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1
CACTVS 3.341C[CH](NC(=O)[CH](CO)N[S](=O)(=O)CCc1ccccc1)C(=O)N[CH](CO)CCCN=C(N)N
FormulaC20 H34 N6 O6 S
NameN-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000016051599
PDB chain1w14 Chain U Residue 1300 [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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PDB1w14 Crystals of Urokinase Type Plasminogen Activator Complexes Reveal the Binding Mode of Peptidomimetic Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 L97B D189 S190 C191 Q192 S195 S214 W215 G216 R217 G219
Binding residue
(residue number reindexed from 1)		H46 L92 D192 S193 C194 Q195 S198 S217 W218 G219 R220 G221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,Ki=3nM
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:1w14, PDBe:1w14, PDBj:1w14
PDBsum1w14
PubMed12684001
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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