Structure of PDB 6crg Chain B Binding Site BS01

Receptor Information
>6crg Chain B (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTGVDGSFLARPSKSNPGDFTLSVRRNGAVTHI
KIQNTGDYYDLKFATLAKLVQYYMEHVIELKYPLNCADPTSERWFHGHLS
GKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRTGNDGKSKVTHVMIRC
QELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAA
EIESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNIL
PFDHTRVVLHVSDYINANIIMPKSYIATQGCLQNTVNDFWRMVFQENSRV
IVMTTKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTER
TVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGI
GRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRF
IYMAVQHYIETL
Ligand information
Ligand ID5OD
InChIInChI=1S/C16H19Cl2N5/c1-16(20)5-7-23(8-6-16)12-9-21-14(15(19)22-12)10-3-2-4-11(17)13(10)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKeyYGUFCDOEKKVKJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc(c(N)n2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.4CC1(CCN(CC1)c2cnc(c(n2)N)c3cccc(c3Cl)Cl)N
FormulaC16 H19 Cl2 N5
Name6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine;
SHP099
ChEMBLCHEMBL4060033
DrugBank
ZINCZINC000521836467
PDB chain6crg 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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PDB6crg Structural reorganization of SHP2 by oncogenic mutations and implications for oncoprotein resistance to allosteric inhibition.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R111 F113 T219 E249 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R93 F95 T195 E216 E217 T220 L221 Q224 P428 K429 Q432
Annotation score1
Binding affinityBindingDB: IC50=70.0nM
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:6crg, PDBe:6crg, PDBj:6crg
PDBsum6crg
PubMed30375388
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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