Structure of PDB 6bmu Chain B Binding Site BS02

Receptor Information
>6bmu Chain B (length=474) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLDVIELKYPLNCADPT
SERWFHGHLSGAEKLLTEKGKHGSFLVREPGDFVLSVRTSKVTHVMIRCQ
ELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTRINAAE
IESRVRELSKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILP
FDHTRVVLHVSDYINANIIMPPKKSYIATQGCLQNTVNDFWRMVFQENSR
VIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLREL
KLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMD
AGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQR
SGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDDZV
InChIInChI=1S/C23H17ClN4O3/c1-31-19-12-6-9-16(20(19)29)21-25-26-23-27(13-14-7-2-4-10-17(14)24)22(30)15-8-3-5-11-18(15)28(21)23/h2-12,29H,13H2,1H3
InChIKeyMUHNHVCFKYIXPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
ACDLabs 12.01C(c1c(cccc1)Cl)N2c5n(c3c(C2=O)cccc3)c(c4cccc(c4O)OC)nn5
OpenEye OEToolkits 2.0.6COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl
FormulaC23 H17 Cl N4 O3
Name4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
ChEMBLCHEMBL1434615
DrugBank
ZINCZINC000008587875
PDB chain6bmu Chain B Residue 602 [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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PDB6bmu Dual Allosteric Inhibition of SHP2 Phosphatase.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		Q79 Y80 E83 H84 L262 Y263 S264 R265 Q269 N281
Binding residue
(residue number reindexed from 1)		Q76 Y77 E80 H81 L228 Y229 S230 R231 Q235 N247
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D374 C408 R414 T415 Q455
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:6bmu, PDBe:6bmu, PDBj:6bmu
PDBsum6bmu
PubMed29304282
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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