Structure of PDB 6bmx Chain A Binding Site BS01

Receptor Information
>6bmx Chain A (length=488) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVT
HIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKENGDVIELKYPLN
CADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESPGDFVLSVRTGSK
VTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTVLQLKQPL
NTTRINAAEIESRVRELSKLQGFWEEFETLQQQECKLLYSRKEGQRQENK
NKNRYKNILPFDHTRVVLHDGDPPVSDYINANIIMPEKSYIATQGCLQNT
VNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRN
VKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLD
FLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCD
IDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
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 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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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 K280 N281
Binding residue
(residue number reindexed from 1)		Q77 Y78 E81 H82 L238 Y239 S240 R241 K242 Q245 K256 N257
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.72,IC50=18.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D388 C422 R428 T429 Q469
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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