Structure of PDB 5xzr Chain A Binding Site BS01

Receptor Information
>5xzr Chain A (length=519) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGA
VTHIKIQNTGDYYDLYGGEKFATLAALVQYYMEHHGQLKEKNGDVIELKY
PLNCADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLS
VRTGDDKGESNDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKN
PMVETLGTVLQLKQPLNTTRINAAEIESRVRELSKLAEKVKQGFWEEFET
LQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSD
YINANIIMPKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKS
KCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTV
WQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGR
TGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIY
MAVQHYIETLQRRIEEEQK
Ligand information
Ligand ID8J6
InChIInChI=1S/C24H29N3S/c1-23(2)14-20(15-24(3,4)27-23)25-22-26-21(16-28-22)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,16,20,27H,14-15H2,1-4H3,(H,25,26)
InChIKeySFPHCJXSQMJICI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CC(CC(N1)(C)C)Nc2nc(cs2)c3cccc(c3)c4ccccc4)C
CACTVS 3.385CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4
FormulaC24 H29 N3 S
Name4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine
ChEMBLCHEMBL4088619
DrugBank
ZINC
PDB chain5xzr 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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PDB5xzr Allosteric Inhibitors of SHP2 with Therapeutic Potential for Cancer Treatment.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E110 R111 F113 H114 N217 T218 E250 T253 P491 K492
Binding residue
(residue number reindexed from 1)		E110 R111 F113 H114 N217 T218 E247 T250 P476 K477
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.49,IC50=3.27uM
Enzymatic activity
Catalytic site (original residue number in PDB) V25 G49 L436 S502 V505
Catalytic site (residue number reindexed from 1) V25 G49 L421 S487 V490
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0001784 phosphotyrosine residue binding
GO:0004721 phosphoprotein phosphatase activity
GO:0004725 protein tyrosine phosphatase activity
GO:0004726 non-membrane spanning protein tyrosine phosphatase activity
GO:0005158 insulin receptor binding
GO:0005515 protein binding
GO:0019901 protein kinase binding
GO:0030159 signaling receptor complex adaptor activity
GO:0030971 receptor tyrosine kinase binding
GO:0045296 cadherin binding
GO:0050839 cell adhesion molecule binding
GO:0051428 peptide hormone receptor binding
GO:0060090 molecular adaptor activity
GO:1990782 protein tyrosine kinase binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006470 protein dephosphorylation
GO:0006629 lipid metabolic process
GO:0006641 triglyceride metabolic process
GO:0007165 signal transduction
GO:0007173 epidermal growth factor receptor signaling pathway
GO:0007229 integrin-mediated signaling pathway
GO:0007409 axonogenesis
GO:0007420 brain development
GO:0007507 heart development
GO:0008543 fibroblast growth factor receptor signaling pathway
GO:0009755 hormone-mediated signaling pathway
GO:0009967 positive regulation of signal transduction
GO:0016311 dephosphorylation
GO:0019221 cytokine-mediated signaling pathway
GO:0021697 cerebellar cortex formation
GO:0030220 platelet formation
GO:0031295 T cell costimulation
GO:0032331 negative regulation of chondrocyte differentiation
GO:0032480 negative regulation of type I interferon production
GO:0032528 microvillus organization
GO:0032728 positive regulation of interferon-beta production
GO:0032755 positive regulation of interleukin-6 production
GO:0032760 positive regulation of tumor necrosis factor production
GO:0033628 regulation of cell adhesion mediated by integrin
GO:0033629 negative regulation of cell adhesion mediated by integrin
GO:0035264 multicellular organism growth
GO:0035265 organ growth
GO:0035335 peptidyl-tyrosine dephosphorylation
GO:0035855 megakaryocyte development
GO:0036302 atrioventricular canal development
GO:0038127 ERBB signaling pathway
GO:0042445 hormone metabolic process
GO:0042593 glucose homeostasis
GO:0043254 regulation of protein-containing complex assembly
GO:0043408 regulation of MAPK cascade
GO:0045778 positive regulation of ossification
GO:0045931 positive regulation of mitotic cell cycle
GO:0046326 positive regulation of D-glucose import
GO:0046628 positive regulation of insulin receptor signaling pathway
GO:0046676 negative regulation of insulin secretion
GO:0046825 regulation of protein export from nucleus
GO:0046887 positive regulation of hormone secretion
GO:0046888 negative regulation of hormone secretion
GO:0048008 platelet-derived growth factor receptor signaling pathway
GO:0048011 neurotrophin TRK receptor signaling pathway
GO:0048013 ephrin receptor signaling pathway
GO:0048806 genitalia development
GO:0048839 inner ear development
GO:0048873 homeostasis of number of cells within a tissue
GO:0050731 positive regulation of peptidyl-tyrosine phosphorylation
GO:0051463 negative regulation of cortisol secretion
GO:0060020 Bergmann glial cell differentiation
GO:0060125 negative regulation of growth hormone secretion
GO:0060325 face morphogenesis
GO:0060338 regulation of type I interferon-mediated signaling pathway
GO:0061582 intestinal epithelial cell migration
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0071364 cellular response to epidermal growth factor stimulus
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xzr, PDBe:5xzr, PDBj:5xzr
PDBsum5xzr
PubMed29155585
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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