Structure of PDB 6bn5 Chain B Binding Site BS01

Receptor Information
>6bn5 Chain B (length=448) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSPGDFTLSVRRNGAVTHIKI
QNTGDYYDLYGGEKFATLAELVQYYMEHELKYPLNCADPERWFHGHLSLL
TEKGKHGSFLVREPGDFVLSVRTGKVTHVMIRCQELKYDVGGGERFDSLT
DLVEHYKKNPMVTVLQLKQPLNTTRINAAEIESRVRELSKQGFWEEFETL
QQQECKLLYSRKEGQRQENKNKNRYKNILPSDHTRVVLHSDYINANIIMP
KSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDE
YALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQTERTVWQYHFRTWPDH
GVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILI
DIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIET
Ligand information
Ligand IDDZJ
InChIInChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
InChIKeyLTTZBQUWRGBLKU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O
CACTVS 3.385OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
ACDLabs 12.01c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl
FormulaC17 H11 Cl N2 O2 S
Name3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
ChEMBLCHEMBL4207669
DrugBank
ZINC
PDB chain6bn5 Chain B Residue 601 [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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PDB6bn5 Identification of an allosteric benzothiazolopyrimidone inhibitor of the oncogenic protein tyrosine phosphatase SHP2.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		R111 E250 T253 L254 Q257 P491 K492 M496
Binding residue
(residue number reindexed from 1)		R91 E196 T199 L200 Q203 P415 K416 M420
Annotation score1
Enzymatic activity
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:6bn5, PDBe:6bn5, PDBj:6bn5
PDBsum6bn5
PubMed29089257
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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