Structure of PDB 9ayl Chain A Binding Site BS06

Receptor Information
>9ayl Chain A (length=1055) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVCNPWFEHVSMLVIMLNCVTLGMFRPCEDVECGSERCNILEAFDAFIFA
FFAVEMVIKMVALGLDTWNRLDFFIVVAGMMEYSLDGHNVSLSAIRTVRV
LRPLRAINRVPSMRILVTLLLDTLPMLGNVLLLCFFVFFIFGIVGVQLWA
GLLRNRCFLDSAFVRNNNLTFLRPYYQTEEGEENPFICSSRRDNGMQKCS
HIPGRRINWNQYYNVCRSGDSNPHNGAINFDNIGYAWIAIFQVITLEGWV
DIMYYVMDAHSFYNFIYFILLIIVGSFFMINLCLVVIATQFSETRIVDSK
YFSRGIMMAILVNTLSMGVEYHEQPEELTNALEISNIVFTSMFALEMLLK
LLACGPLGYIRNPYNIFDGIIVVISVWEIVGQSVLRTFRLLRVLKLVRFL
PALRRQLVVLVKTMDNVATFCTLLMLFIFIFSILGMHLFGCKFSPDRKNF
DSLLWAIVTVFQILTQEDWNVVLYNGMASTSSWAALYFVALMTFGNYVLF
NLLVAILVEGFQRFRVSCQKVITHKMFDHVVLVFIFLNCVTIALERPDID
PGSTERVFLSVSNYIFTAIFVAEMMVKVVALGLLSGEHAYLQSSWNLLDG
LLVLVSLVDIVVAMAGAKILGVLRVLRLLRTLRPLRVISRAPGLKLVVET
LISSLRPIGNIVLICCAFFIIFGILGVQLFKGKFYYCEGPDTRNISTKAQ
CRAAHYRWVRRKYNFDNLGQALMSLFVLSSKDGWVNIMYDGLDAVGVDQQ
PVQNHNPWMLLYFISFLLIVSFFVLNMFVGVVVENFHKCRQHSPTRRSIH
SLCTSHYLDLFITFIICVNVITMSMEHYNQPKSLDEALKYCNYVFTIVFV
FEAALKLVAFGFRRFFKDRWNQLDLAIVLLSLMGITLEEIEMSAALPINP
TIIRIMRVLRIARVLKLLKMATGMRALLDTVVQALPQVGNLGLLFMLLFF
IYAALGVELFGRLECSEDNPCEGLSRHATFSNFGMAFLTLFRVSTGDNWN
GIMKDTLRECSREDKHCLSYLPALSPVYFVTFVLVAQFVLVNVVVAVLMK
HLEES
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain9ayl Chain A Residue 2408 [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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PDB9ayl Structural basis for human Ca v 3.2 inhibition by selective antagonists.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N363 H1638
Binding residue
(residue number reindexed from 1)		N232 H827
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005245 voltage-gated calcium channel activity
GO:0005261 monoatomic cation channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0005891 voltage-gated calcium channel complex
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:9ayl, PDBe:9ayl, PDBj:9ayl
PDBsum9ayl
PubMed38605177
UniProtO95180|CAC1H_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1H (Gene Name=CACNA1H)

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