Structure of PDB 1vj9 Chain U Binding Site BS01

Receptor Information
>1vj9 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 ID5IN
InChIInChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
InChIKeyRLZYVXBJYQEXBP-RPBOFIJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COC[C@@H](C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)[C@@H](CO)NS(=O)(=O)Cc3ccccc3
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc3ccccc3)cc1
ACDLabs 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)COCc2ccccc2)CO)Cc3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)COCC(C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)C(CO)NS(=O)(=O)Cc3ccccc3
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH](COCc2ccccc2)NC(=O)[CH](CO)N[S](=O)(=O)Cc3ccccc3)cc1
FormulaC28 H33 N5 O6 S
NameN-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE
ChEMBLCHEMBL1230416
DrugBank
ZINCZINC000016051590
PDB chain1vj9 Chain U Residue 300 [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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PDB1vj9 Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L97B H99 D189 S190 Q192 S195 S214 W215 G216 R217 G219 G226
Binding residue
(residue number reindexed from 1)		L92 H94 D192 S193 Q195 S198 S217 W218 G219 R220 G221 G229
Annotation score1
Binding affinityMOAD: Ki=0.028uM
PDBbind-CN: -logKd/Ki=7.55,Ki=0.028uM
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
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Biological Process
External links
PDB RCSB:1vj9, PDBe:1vj9, PDBj:1vj9
PDBsum1vj9
PubMed15150279
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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