Structure of PDB 6bmv Chain A Binding Site BS01

Receptor Information
>6bmv Chain A (length=483) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKNGDVIELKYPLNC
ADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQPGDFVLSVRTGSK
VTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPL
NTTRINAAEIESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKN
KNRYKNILPFDHTRVVLHPVSDYINANIIMPEKSYIATQGCLQNTVNDFW
RMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESA
AHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEV
HHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPK
TIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDDZS
InChIInChI=1S/C23H15ClN4O4/c24-17-7-3-1-5-14(17)12-27-21(30)15-6-2-4-8-18(15)28-20(25-26-23(27)28)16-11-13(22(31)32)9-10-19(16)29/h1-11,29H,12H2,(H,31,32)
InChIKeyAEJITBHMBLVYPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN2c3nnc(n3-c4ccccc4C2=O)c5cc(ccc5O)C(=O)O)Cl
ACDLabs 12.01c2cc1C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4)Cc5c(cccc5)Cl
FormulaC23 H15 Cl N4 O4
Name3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
ChEMBLCHEMBL4754197
DrugBank
ZINC
PDB chain6bmv 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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PDB6bmv Dual Allosteric Inhibition of SHP2 Phosphatase.
Resolution2.053 Å
Binding residue
(original residue number in PDB)		Q79 Y80 E83 H84 L262 Y263 S264 R265 K266 Q269 N281
Binding residue
(residue number reindexed from 1)		Q77 Y78 E81 H82 L237 Y238 S239 R240 K241 Q244 N256
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.68,IC50=21uM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D383 C417 R423 T424 Q464
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:6bmv, PDBe:6bmv, PDBj:6bmv
PDBsum6bmv
PubMed29304282
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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