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Receptor Information

>1vja 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 ID

7IN

InChI

InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1

InChIKey

ZNOKJHWJKULOGM-ZWKOTPCHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CS(=O)(=O)NC(CO)C(=O)NC(CO)C(=O)NCc2ccc(cc2)C(=N)N
ACDLabs 10.04	O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CO)CO)Cc2ccccc2
CACTVS 3.341	NC(=N)c1ccc(CNC(=O)[CH](CO)NC(=O)[CH](CO)N[S](=O)(=O)Cc2ccccc2)cc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCc2ccc(cc2)C(=N)N
CACTVS 3.341	NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc2ccccc2)cc1

Formula

C21 H27 N5 O6 S

Name

N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL]BENZYL}SERINAMIDE

PDB chain

1vja Chain U Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1vja Design of novel and selective inhibitors of urokinase-type plasminogen activator with improved pharmacokinetic properties for use as antimetastatic agents
Resolution	2.0 Å
Binding residue (original residue number in PDB)	L97B H99 D189 S190 Q192 S195 W215 G216 R217 G219 C220 G226
Binding residue (residue number reindexed from 1)	L92 H94 D192 S193 Q195 S198 W218 G219 R220 G221 C222 G229
Annotation score	1
Binding affinity	MOAD: Ki=0.02uM PDBbind-CN: -logKd/Ki=7.70,Ki=0.020uM BindingDB: IC50=20nM,Ki=20nM

Enzyme Commision number

3.4.21.73: u-plasminogen activator.

	Molecular Function
GO:0004252	serine-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1vja, PDBe:1vja, PDBj:1vja
PDBsum	1vja
PubMed	15150279
UniProt	P00749\|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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Structure of PDB 1vja Chain U Binding Site BS01