Structure of PDB 6bmx Chain B Binding Site BS01

Receptor Information
>6bmx Chain B (length=478) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTH
IKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKGDVIELKYPLNCAD
PTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESPGDFVLSVRTSKVTHV
MIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPLNTTR
INAAEIESRVRELSKGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYK
NILPFDHTRVVLHVSDYINANIIMPPKKSYIATQGCLQNTVNDFWRMVFQ
ENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYT
LRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQE
SIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMV
RSQRSGMVQTEAQYRFIYMAVQHYIETL
Ligand information
Ligand IDDYV
InChIInChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1
InChIKeySUGSJIDJUCFQEX-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23
OpenEye OEToolkits 2.0.6COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCC[C@H]6C(=O)O
CACTVS 3.385COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(O)=O)C(=O)c6ccccc6n23
ACDLabs 12.01c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC
OpenEye OEToolkits 2.0.6COc1cccc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6C(=O)O
FormulaC29 H24 Cl N5 O6
Name1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
ChEMBLCHEMBL4796034
DrugBank
ZINC
PDB chain6bmx 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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PDB6bmx Dual Allosteric Inhibition of SHP2 Phosphatase.
Resolution2.424 Å
Binding residue
(original residue number in PDB)		Q79 Y80 E83 H84 L262 Y263 S264 R265 K266 Q269 N281 L283
Binding residue
(residue number reindexed from 1)		Q76 Y77 E80 H81 L232 Y233 S234 R235 K236 Q239 N251 L253
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D378 C412 R418 T419 Q459
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:6bmx, PDBe:6bmx, PDBj:6bmx
PDBsum6bmx
PubMed29304282
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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