Structure of PDB 5n10 Chain A Binding Site BS02

Receptor Information
>5n10 Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKSELVQKAKLAEQAERYDDMAAAMKAVTEQGHELSNEERNLLSVAYKN
VVGARRSSWRVISSIEQKTERNEKKQQMGKEYREKIEAELQDICNDVLEL
LDKYLIPNATQPESKVFYLKMKGDYFRYLSEVASGDNKQTTVSNSQQAYQ
EAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAI
AELDTLNEESYKDSTLIMQLLRDNLTLWTSE
Ligand information
Ligand IDC8L
InChIInChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-
InChIKeyCONWISUOKHSUDR-LBCLZKRDSA-N
SMILES
SoftwareSMILES
O=C1[N@@]2C[N@]3C4C5[N@@](C[N@]6C7C8[N@@](C[N@]9C%10C%11[N@@](C[N@]%12C%13C%14[N@@](C[N@]%15C%16C%17[N@@](C[N@]%18C%19C%20[N@@](C[N@]%21C%22C%23[N@@](C[N@]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C[N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O
FormulaC48 H48 N32 O16
NameCucurbit[8]uril
ChEMBL
DrugBank
ZINC
PDB chain5n10 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5n10 A Binary Bivalent Supramolecular Assembly Platform Based on Cucurbit[8]uril and Dimeric Adapter Protein 14-3-3.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L229 S232 E233
Binding residue
(residue number reindexed from 1)		L227 S230 E231
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004860 protein kinase inhibitor activity
GO:0005515 protein binding
GO:0019899 enzyme binding
GO:0019904 protein domain specific binding
GO:0042802 identical protein binding
GO:0042826 histone deacetylase binding
GO:0045296 cadherin binding
GO:0050815 phosphoserine residue binding
GO:0051219 phosphoprotein binding
Biological Process
GO:0006605 protein targeting
GO:0007165 signal transduction
GO:0008104 protein localization
GO:0043085 positive regulation of catalytic activity
GO:0045744 negative regulation of G protein-coupled receptor signaling pathway
GO:0051220 cytoplasmic sequestering of protein
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005773 vacuole
GO:0005774 vacuolar membrane
GO:0005829 cytosol
GO:0005925 focal adhesion
GO:0016020 membrane
GO:0042470 melanosome
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5n10, PDBe:5n10, PDBj:5n10
PDBsum5n10
PubMed28510303
UniProtP31946|1433B_HUMAN 14-3-3 protein beta/alpha (Gene Name=YWHAB)

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