Structure of PDB 6nts Chain A Binding Site BS01

Receptor Information
>6nts Chain A (length=583) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDSLYPIAVLIDELRNEDVQLRLNSIKKLSTIALALGVERTRSELLPFLT
DTIYDEDEVLLALAEQLGTFTTLVGGPEYVHCLLPPLESLATVEETVVRD
KAVESLRAISHEHSPSDLEAHFVPLVKRLAGGDWFTSRTSACGLFSVCYP
RVSSAVKAELRQYFRNLCSDDTPMVRRAAASKLGEFAKVLELDNVKSEII
PMFSNLASDEQDSVRLLAVEACVNIAQLLPQEDLEALVMPTLRQAAEDKS
WRVRYMVADKFTELQKAVGPEITKTDLVPAFQNLMKDCEAEVRAAASHKV
KEFCENLSADCRENVIMSQILPCIKELVSDANQHVKSALASVIMGLSPIL
GKDNTIEHLLPLFLAQLKDECPEVRLNIISNLDCVNEVIGIRQLSQSLLP
AIVELAEDAKWRVRLAIIEYMPLLAGQLGVEFFDEKLNSLCMAWLVDHVY
AIREAATSNLKKLVEKFGKEWAHATIIPKVLAMSGDPNYLHRMTTLFCIN
VLSEVCGQDITTKHMLPTVLRMAGDPVANVRFNVAKSLQKIGPILDNSTL
QSEVKPILEKLTQDQDVDVKYFAQEALTVLSLA
Ligand information
Ligand IDL2J
InChIInChI=1S/C25H23F3N2O5S/c26-25(27,28)35-16-12-14-17(15-13-16)36(32,33)29-18-6-5-9-21(24(18)31)30-19-7-1-3-10-22(19)34-23-11-4-2-8-20(23)30/h1-4,7-8,10-15,18,21,24,29,31H,5-6,9H2/t18-,21+,24+/m1/s1
InChIKeyWGKGADVPRVLHHZ-ZHRMCQFGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(c3ccccc3O2)C4CCCC(C4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F
CACTVS 3.385O[CH]1[CH](CCC[CH]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(c3ccccc3O2)[C@H]4CCC[C@H]([C@@H]4O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F
CACTVS 3.385O[C@H]1[C@@H](CCC[C@@H]1N2c3ccccc3Oc4ccccc24)N[S](=O)(=O)c5ccc(OC(F)(F)F)cc5
ACDLabs 12.01c3cc2N(c1ccccc1Oc2cc3)C4CCCC(C4O)NS(c5ccc(cc5)OC(F)(F)F)(=O)=O
FormulaC25 H23 F3 N2 O5 S
NameN-[(1R,2R,3S)-2-hydroxy-3-(10H-phenoxazin-10-yl)cyclohexyl]-4-(trifluoromethoxy)benzene-1-sulfonamide
ChEMBLCHEMBL4450419
DrugBank
ZINC
PDB chain6nts 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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PDB6nts Selective PP2A Enhancement through Biased Heterotrimer Stabilization.
Resolution3.63 Å
Binding residue
(original residue number in PDB)		E100 E101 T102 V103
Binding residue
(residue number reindexed from 1)		E94 E95 T96 V97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004722 protein serine/threonine phosphatase activity
GO:0005515 protein binding
GO:0019888 protein phosphatase regulator activity
GO:0046982 protein heterodimerization activity
GO:1990405 protein antigen binding
Biological Process
GO:0007059 chromosome segregation
GO:0007143 female meiotic nuclear division
GO:0035331 negative regulation of hippo signaling
GO:0035556 intracellular signal transduction
GO:0040008 regulation of growth
GO:0043029 T cell homeostasis
GO:0045595 regulation of cell differentiation
GO:0051232 meiotic spindle elongation
GO:0051306 mitotic sister chromatid separation
GO:0051754 meiotic sister chromatid cohesion, centromeric
GO:0051898 negative regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0065003 protein-containing complex assembly
GO:1903538 regulation of meiotic cell cycle process involved in oocyte maturation
GO:2001241 positive regulation of extrinsic apoptotic signaling pathway in absence of ligand
Cellular Component
GO:0000159 protein phosphatase type 2A complex
GO:0000775 chromosome, centromeric region
GO:0005634 nucleus
GO:0005694 chromosome
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0015630 microtubule cytoskeleton
GO:0016020 membrane
GO:0016328 lateral plasma membrane
GO:0030425 dendrite
GO:0042995 cell projection
GO:0043005 neuron projection
GO:0043025 neuronal cell body
GO:0045202 synapse
GO:0070062 extracellular exosome
GO:0090443 FAR/SIN/STRIPAK complex
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6nts, PDBe:6nts, PDBj:6nts
PDBsum6nts
PubMed32315618
UniProtP30153|2AAA_HUMAN Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform (Gene Name=PPP2R1A)

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