Structure of PDB 8vlx Chain A Binding Site BS01

Receptor Information
>8vlx Chain A (length=2431) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKKDRVNHCLTICENIVAQSVRNSPEFQKLLGIAMELFLLCSDDAESDVR
MVADECLNKVIKALMDSNLPRLQLELYKEIKKNGAPRSLRAALWRFAELA
HLVRPQKCRPYLVNLLPCLTRTSKRPEESVQETLAAAVPKIMASFGNFAN
DNEIKVLLKAFIANLKSSSPTIRRTAAGSAVSICQHSRRTQYFYSWLLNV
LLGLLVPVEDEHSTLLILGVLLTLRYLVPLLQQVSPSAEQLVQVYELTLH
HTQHQDHNVVTGALELLQQLFRTPPPELLQTLTAVGGIGQLCRIKGDIGQ
STDDDSAPLVHCVRLLSASFLLTGGKNVLVPDRDVRVSVKALALSCVGAA
VALHPESFFSKLYKVPLDTTEYPEEQYVSDILNYIDHGDPQVRGATAILC
GTLICSILSRSRFHVGDWMGTIRTLTGNTFSLADCIPLLRKTLKDESSVT
CKLACTAVRNCVMSLCSSSYSELGLQLIIDVLTLRNSSYWLVRTELLETL
AEIDFRLVSFLEAKAENLHRGAHHYTGLLKLQERVLNNVVIHLLGDEDPR
VRHVAAASLIRLVPKLFYKCDQGQADPVVAVARDQSSVYLKLLMHETRIY
RGYNLLPSITDVTMENNLSRVIAAVSHELITSTTRALTFGCCEALCLLST
AFPVCIWSLGWHCCTVGMATMILTLLSSAWFPLDLSAHQDALILAGNLLA
ASAPKSLRSEVWPALGDRALVPMVEQLFSHLLKVINICAHVLDDVAPSLG
SFYHLPSYLKLHDVLKATHANYKVTLDLQNSTEKFGGFLRSALDVLSQIL
ELATLQDIGKCVEEILGYLKSCFSREPMMATVCVQQLLKTLFGTNLASQF
DRPGLYHYCFMAPYTHFTQALADASLHIRLFEPLVIKALKQYTTTTCVQL
QKQVLDLLAQLVQLRVNYCLLDSDQVFIGFVLKQFEYIEVGQFRESEAII
PNIFFFLVLLSYERYHSKQIIGIPKIIQLCDGIMASGRKAVTHAIPALQP
IVHDLFVLRGKELETQKEVVVSMLLRLIQYHQVLEMFILVLQQCHKENED
KWKRLSRQIADIILPMLAKQQMHIDSHEALGVLNTLFEILAPSSLRPVDM
LLRSMFVTPNTMASVSTVQLWISGILAILRVLISQSTEDIVLSRIQELSF
SPYLISCTVINRLRDGDSTQIKNLPEETFSRFLLQLVGILLEDIVTKQLK
VEMSEQQHTFYCQELGTLLMCLIHIFKSGMFRRITAAATRLFRSDGCGGS
FYTLDSLNLRARSMITTHPALVLLWCQILLLVNHTDYRWWAEVQQTPKKL
GMCNREIVRRGALILFCDYVCQNLHDSEHLTWLIVNHIQDLISLSHEPPV
QDFISAVHRNSAASGLFIQAIQSRCENLSTPTMLKKTLQCLEGIHLSQSG
AVLTLYVDRLLCTPFRVLARMVDILACRRVEMLLAANLQSSMAQLPMEEL
NRIQEYLQSSGLAQRHQRLYSLLDRFRLSTMVSPDKDWYVHLVKSQCWTR
SDSALLEGAELVNRIPAEDMNAFMMNSEFNLSLLAPCLSLGMSEISGGQK
SALFEAAREVTLARVSGTVQQLPAVHHVFQPELPAEPAAYWSKLNDLFGD
AALYQSLPTLARALAQYLVVVSKLPSHLHLPPEKEKDIVKFVVATLEALS
WHLIHEQIPLSLDLQAGLDCCCLALQLPGLWSVVSSTEFVTHACSLIYCV
HFILEAVAVQPGEQLLSPQNPKYITAACEMVAEMVESLQSVLALGHKRNS
GVPAFLTPLLRNIIISLARLPLVNSYTRVPPLVWKLGWSPKPGGDFGTAF
PEIPVEFLQEKEVFKEFIYRINTLGWTSRTQFEETWATLLGVLVRTQINV
LAVQAITSLVLSAMTVPVAGNPAVSCLEQQPRNKPLKALDTRFGRKLSII
RGIVEQEIQAMVSKRENIATHHLYQAWDPVPSLSGALISHEKLLLQINPE
RELGSMSYKLGQVSIHSVWLGNSITPKHRAGVDIHSCSQFLLELYSRWIL
PSSSARRTPAILISEVVRSLLVVSDLFTERNQFELMYVTLTELRRVHPSE
DEILAQYLVPATCKAAAVLGMDKAVAEPVSRLLESTLRSSHLPSRVGALH
GVLYVLECDLLDDTAKQLIPVISDYLLSNLKGIAHCVNIHSQQHVLVMCA
TAFYLIENYPLDVGPEFSASIIQMCGVMLSGSEESTPSIIYHCALRGLER
LLLSEQLSRLDAESLVKLSVDRVNVHSPHRAMAALGLMLTCMYTGKVIVA
MERVSVLFDRIRKGFPCEARVVARILPQFLDDFFPPQDIMNKVIGEFLSN
QQPYPQFMATVVYKVFQTLHSTGQSSMVRDWVMLSLSNFTQRAPVAMATW
SLSCFFVSASTSPWVAAILPHVISRMGKLEQVDVNLFCLVATDFYRHQIE
EELDRRAFQSVLEVVAAPGSPYHRLLTCLRN
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
Global viewLocal viewStructure summary

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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)		E2584 A2587 R2592 C2998
Binding residue
(residue number reindexed from 1)		E1907 A1910 R1915 C2267
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0002039 p53 binding
GO:0004721 phosphoprotein phosphatase activity
GO:0005515 protein binding
GO:0005522 profilin binding
GO:0019900 kinase binding
GO:0031072 heat shock protein binding
GO:0034452 dynactin binding
GO:0042802 identical protein binding
GO:0044325 transmembrane transporter binding
GO:0045505 dynein intermediate chain binding
GO:0048487 beta-tubulin binding
Biological Process
GO:0000132 establishment of mitotic spindle orientation
GO:0006890 retrograde vesicle-mediated transport, Golgi to endoplasmic reticulum
GO:0006915 apoptotic process
GO:0007030 Golgi organization
GO:0031587 positive regulation of inositol 1,4,5-trisphosphate-sensitive calcium-release channel activity
GO:0031648 protein destabilization
GO:0042297 vocal learning
GO:0043065 positive regulation of apoptotic process
GO:0045724 positive regulation of cilium assembly
GO:0047496 vesicle transport along microtubule
GO:0099111 microtubule-based transport
GO:1901526 positive regulation of mitophagy
GO:1904504 positive regulation of lipophagy
GO:1905289 regulation of CAMKK-AMPK signaling cascade
GO:1905337 positive regulation of aggrephagy
GO:2000479 regulation of cAMP-dependent protein kinase activity
GO:2001237 negative regulation of extrinsic apoptotic signaling pathway
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005768 endosome
GO:0005769 early endosome
GO:0005770 late endosome
GO:0005776 autophagosome
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005814 centriole
GO:0005829 cytosol
GO:0016234 inclusion body
GO:0030424 axon
GO:0030425 dendrite
GO:0030659 cytoplasmic vesicle membrane
GO:0032991 protein-containing complex
GO:0048471 perinuclear region of cytoplasm
GO:0099523 presynaptic cytosol
GO:0099524 postsynaptic cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8vlx, PDBe:8vlx, PDBj:8vlx
PDBsum8vlx
PubMed
UniProtP42858|HD_HUMAN Huntingtin (Gene Name=HTT)

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