Structure of PDB 6mdd Chain B Binding Site BS01

Receptor Information
>6mdd Chain B (length=471) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEQLKVIELKYPLNCADPTSER
WFHGHLSGKEAEKLLTEKGKHGSFLVREHPGDFVLSVRTSKVTHVMIRCQ
ELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAE
IESRVRELSKGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPF
DHTRVVLHVSDYINANIIMPKSYIATQGCLQNTVNDFWRMVFQENSRVIV
MTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLS
KVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGP
VVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGM
VQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDJE7
InChIInChI=1S/C12H8Cl2N4S/c13-6-2-1-3-8(10(6)14)19-9-5-4-7-11(17-9)18-12(15)16-7/h1-5H,(H3,15,16,17,18)
InChIKeyCYJMENLWUXOKNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3
CACTVS 3.385Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N
FormulaC12 H8 Cl2 N4 S
Name5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
ChEMBLCHEMBL4514244
DrugBank
ZINC
PDB chain6mdd 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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PDB6mdd Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R111 T218 T219 E250 T253 L254 Q257 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		R100 T193 T194 E215 T218 L219 Q222 P437 K438 Q441
Annotation score1
Binding affinityMOAD: ic50=47uM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D371 C405 R411 T412 Q452
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:6mdd, PDBe:6mdd, PDBj:6mdd
PDBsum6mdd
PubMed30688462
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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