Structure of PDB 6mda Chain A Binding Site BS01

Receptor Information
>6mda Chain A (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSNPGDFTLSVRRNGAVTHIK
IQNTGDYYDLYGGEKFATLAELVQYYMEHIELKYPLNCADPTSERWFHGH
LSGKEAEKLLTEKGKHGSFLVREPGDFVLSVRTGDSKVTHVMIRCQELKY
DVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAEIESR
VRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDH
TRVVLHSDYINANIIMPKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTT
KEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVG
QGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVV
HCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQT
EAQYRFIYMAVQHYIETL
Ligand information
Ligand IDJED
InChIInChI=1S/C20H14BrN3O2/c1-11-2-4-12(5-3-11)16-10-15(20(25)26)17-18(23-24-19(17)22-16)13-6-8-14(21)9-7-13/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyZSKVLMBZFPQPHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)Br)C(=O)O
ACDLabs 12.01c13c(nnc1c2ccc(Br)cc2)nc(cc3C(O)=O)c4ccc(C)cc4
CACTVS 3.385Cc1ccc(cc1)c2cc(C(O)=O)c3c([nH]nc3c4ccc(Br)cc4)n2
FormulaC20 H14 Br N3 O2
Name3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ChEMBLCHEMBL4548850
DrugBank
ZINCZINC000020492084
PDB chain6mda Chain A 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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PDB6mda Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		R111 H114 N217 T218 T219 E250 T253 L254 P491
Binding residue
(residue number reindexed from 1)		R95 H98 N188 T189 T190 E213 T216 L217 P434
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D368 C402 R408 T409 Q449
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:6mda, PDBe:6mda, PDBj:6mda
PDBsum6mda
PubMed30688462
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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