Structure of PDB 4h42 Chain U Binding Site BS01

Receptor Information
>4h42 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
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
Ligand information
Ligand ID11E
InChIInChI=1S/C10H9N3O3S/c11-10-13-6-2-1-5(3-7(6)17-10)9(16)12-4-8(14)15/h1-3H,4H2,(H2,11,13)(H,12,16)(H,14,15)
InChIKeyJTXHRLUPQXMVPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CNC(=O)c1ccc2nc(sc2c1)N
OpenEye OEToolkits 1.7.6c1cc2c(cc1C(=O)NCC(=O)O)sc(n2)N
CACTVS 3.370Nc1sc2cc(ccc2n1)C(=O)NCC(O)=O
FormulaC10 H9 N3 O3 S
NameN-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
ChEMBL
DrugBank
ZINC
PDB chain4h42 Chain U Residue 301 [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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PDB4h42 Synthesis of a Weak Basic uPA Inhibitor and Crystal Structure of Complex with uPA
Resolution2.01 Å
Binding residue
(original residue number in PDB)		S190 Q192 G193 S195 W215 G219 C220 E244
Binding residue
(residue number reindexed from 1)		S193 Q195 G196 S198 W218 G221 C222 E247
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.47,Ki=341uM
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:4h42, PDBe:4h42, PDBj:4h42
PDBsum4h42
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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