Structure of PDB 1sc8 Chain U Binding Site BS01

Receptor Information
>1sc8 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 ID2IN
InChIInChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28)/t17-/m1/s1
InChIKeyMIDRZAUOYQDRRT-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N
CACTVS 3.341NC(=N)c1ccc(CNC(=O)CNC(=O)[CH](CO)N[S](=O)(=O)Cc2ccccc2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC(CO)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N
ACDLabs 10.04O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)CO)Cc2ccccc2
CACTVS 3.341NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)N[S](=O)(=O)Cc2ccccc2)cc1
FormulaC20 H25 N5 O5 S
NameN-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLYCINAMIDE
ChEMBLCHEMBL158936
DrugBank
ZINCZINC000013438814
PDB chain1sc8 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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PDB1sc8 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 W215 G216 R217 G219 C220
Binding residue
(residue number reindexed from 1)		L92 H94 D192 S193 Q195 S198 W218 G219 R220 G221 C222
Annotation score1
Binding affinityMOAD: Ki=0.036uM
PDBbind-CN: -logKd/Ki=7.44,Ki=0.036uM
BindingDB: Ki=36nM
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:1sc8, PDBe:1sc8, PDBj:1sc8
PDBsum1sc8
PubMed15150279
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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