Structure of PDB 5h08 Chain A Binding Site BS01

Receptor Information
>5h08 Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPAIPIKHFPKHVADLHASSGFTEEFEEVQSCTVDLGITADSSNHPDNKH
KNRYINIVAYDHSRVKLAQLAEKDGKLTDYINANYVDGYNRPKAYIAAQG
PLKSTAEDFWRMIWEHNVEVIVMITNLVEKGRRKCDQYWPADGSEEYGNF
LVTQKSVQVLAYYTVRNFTLRNTKIRVVTQYHYTQWPDMGVPEYSLPVLT
FVRKAAYAKRHAVGPVVVHCSAGVGRTGTYIVLDSMLQQIQHEGTVNIFG
FLKHIRSQRNYLVQTEEQYVFIHDTLVEAILS
Ligand information
Ligand ID7WL
InChIInChI=1S/C21H18F3NO4S3/c1-2-29-17-9-8-15(21(22,23)24)12-14(17)13-31-18-10-11-30-19(18)20(26)25-32(27,28)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,25,26)
InChIKeyAKXBLDKCMACKRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1CSc2ccsc2C(=O)NS(=O)(=O)c3ccccc3)C(F)(F)F
CACTVS 3.385CCOc1ccc(cc1CSc2ccsc2C(=O)N[S](=O)(=O)c3ccccc3)C(F)(F)F
FormulaC21 H18 F3 N O4 S3
Name3-{[2-Ethoxy-5-(trifluoromethyl)benzyl]sulfanyl}-N-(phenylsulfonyl)thiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5h08 Chain A Residue 2101 [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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PDB5h08 Targeting PTPRZ inhibits stem cell-like properties and tumorigenicity in glioblastoma cells
Resolution2.53 Å
Binding residue
(original residue number in PDB)		Y1896 Q1898 W1899 P1905 R1939 Y1943 Q1977 E1980 Q1981 F1984
Binding residue
(residue number reindexed from 1)		Y183 Q185 W186 P192 R226 Y230 Q264 E267 Q268 F271
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.96,Kd=1.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) E1831 W1899 D1901 H1932 C1933 R1939 T1940 Q1977
Catalytic site (residue number reindexed from 1) E129 W186 D188 H219 C220 R226 T227 Q264
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5h08, PDBe:5h08, PDBj:5h08
PDBsum5h08
PubMed28717188
UniProtP23471|PTPRZ_HUMAN Receptor-type tyrosine-protein phosphatase zeta (Gene Name=PTPRZ1)

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