Structure of PDB 7oqu Chain A Binding Site BS02

Receptor Information
>7oqu Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSV
AYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLL
DSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDKKRIIDSARSAYQEA
MDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMAD
LHTLSEDSYKDSTLIMQLLRDNLTLWT
Ligand information
Ligand ID0BL
InChIInChI=1S/C22H21N3O2S/c1-13-15-9-5-6-10-17(15)27-20(13)22(26)25-12-19-16(11-18(28-19)21(23)24)14-7-3-2-4-8-14/h2-11,13,20H,12H2,1H3,(H3,23,24)(H,25,26)/t13-,20-/m0/s1
InChIKeyQERFBMVUQIBGIZ-RBZFPXEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@H](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)[C@@H]2[C@H](c3ccccc3O2)C)c4ccccc4)\N
CACTVS 3.385C[CH]1[CH](Oc2ccccc12)C(=O)NCc3sc(cc3c4ccccc4)C(N)=N
OpenEye OEToolkits 2.0.7CC1c2ccccc2OC1C(=O)NCc3c(cc(s3)C(=N)N)c4ccccc4
FormulaC22 H21 N3 O2 S
Name(2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7oqu Chain A Residue 301 [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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PDB7oqu A crystallography-based study of fragment extensions into the 14-3-3 binding groove
Resolution1.4 Å
Binding residue
(original residue number in PDB)		E14 E39 N42 D215 I219
Binding residue
(residue number reindexed from 1)		E18 E43 N46 D211 I215
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008426 protein kinase C inhibitor activity
GO:0019901 protein kinase binding
GO:0042802 identical protein binding
GO:0045296 cadherin binding
GO:0050815 phosphoserine residue binding
GO:0051219 phosphoprotein binding
GO:0140311 protein sequestering activity
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0001836 release of cytochrome c from mitochondria
GO:0003334 keratinocyte development
GO:0006469 negative regulation of protein kinase activity
GO:0006611 protein export from nucleus
GO:0007165 signal transduction
GO:0008104 protein localization
GO:0008630 intrinsic apoptotic signaling pathway in response to DNA damage
GO:0010482 regulation of epidermal cell division
GO:0010839 negative regulation of keratinocyte proliferation
GO:0022407 regulation of cell-cell adhesion
GO:0030216 keratinocyte differentiation
GO:0030307 positive regulation of cell growth
GO:0031424 keratinization
GO:0032880 regulation of protein localization
GO:0043588 skin development
GO:0043616 keratinocyte proliferation
GO:0045606 positive regulation of epidermal cell differentiation
GO:0045785 positive regulation of cell adhesion
GO:0045824 negative regulation of innate immune response
GO:0046827 positive regulation of protein export from nucleus
GO:0051726 regulation of cell cycle
GO:0061436 establishment of skin barrier
GO:0072089 stem cell proliferation
GO:0141156 cAMP/PKA signal transduction
GO:1903077 negative regulation of protein localization to plasma membrane
GO:1903829 positive regulation of protein localization
GO:2000647 negative regulation of stem cell proliferation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7oqu, PDBe:7oqu, PDBj:7oqu
PDBsum7oqu
PubMed
UniProtP31947|1433S_HUMAN 14-3-3 protein sigma (Gene Name=SFN)

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