Structure of PDB 8vlx Chain B Binding Site BS01

Receptor Information
>8vlx Chain B (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEAGEQFGQLGRELRAQECLPYAAWCQLAVARCQQALFHGPGEALALTEA
ARLFLRQERDARQRLVCPAAYGEPLQAAASALGAAVRLHLELGQPAAAAA
LCLELAAALRDLGQPAAAAGHFQRAAQLQLPQLPLAALQALGEAASCQLL
ARDYTGALAVFTRMQRLAREHGSPAALGAFSDVLVRCEVSRVLLLLLLQP
PPAKLLPEHAQTLEKYSSSGQLPEELFLLLQSLVMATHEKDTEAIKSLQV
EMWPLLTAEQNHLLHLVLQETISPSGQGV
Ligand information
Ligand IDA1ACS
InChIInChI=1S/C25H34N4O/c1-19(21-10-14-26-15-11-21)29-16-12-23(13-17-29)27-25(30)28-24-9-5-8-22(24)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,19,22-24H,5,8-9,12-13,16-18H2,1H3,(H2,27,28,30)/t19-,22+,24-/m0/s1
InChIKeyVTYNQXSOEMAIGY-KWOQKUFVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc2)CC1
OpenEye OEToolkits 2.0.7CC(c1ccncc1)N2CCC(CC2)NC(=O)NC3CCCC3Cc4ccccc4
CACTVS 3.385C[CH](N1CCC(CC1)NC(=O)N[CH]2CCC[CH]2Cc3ccccc3)c4ccncc4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccncc1)N2CCC(CC2)NC(=O)N[C@H]3CCC[C@@H]3Cc4ccccc4
CACTVS 3.385C[C@H](N1CCC(CC1)NC(=O)N[C@H]2CCC[C@@H]2Cc3ccccc3)c4ccncc4
FormulaC25 H34 N4 O
NameN-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea
ChEMBL
DrugBank
ZINC
PDB chain8vlx Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vlx Discovery of a Small Molecule Ligand to the Huntingtin/HAP40 complex
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R213 Y215 S385
Binding residue
(residue number reindexed from 1)		R152 Y154 S275
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0005515 protein binding
Biological Process
GO:0099518 vesicle cytoskeletal trafficking
GO:1901799 negative regulation of proteasomal protein catabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005769 early endosome
GO:0016604 nuclear body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8vlx, PDBe:8vlx, PDBj:8vlx
PDBsum8vlx
PubMed
UniProtP23610|HAP40_HUMAN 40-kDa huntingtin-associated protein (Gene Name=F8A1)

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