Structure of PDB 9ayl Chain A Binding Site BS03

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 IDLPE
InChIInChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1
InChIKeyXKBJVQHMEXMFDZ-AREMUKBSSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)O
ACDLabs 10.04O=P(OCC(O)COCCCCCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](O)(=O)OCC[N+](C)(C)C
CACTVS 3.341CCCCCCCCCCCCCCCCCCOC[CH](O)CO[P](O)(=O)OCC[N+](C)(C)C
FormulaC26 H57 N O6 P
Name1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE;
LPC-ETHER
ChEMBL
DrugBankDB03633
ZINCZINC000008860508
PDB chain9ayl Chain A Residue 2405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9ayl Structural basis for human Ca v 3.2 inhibition by selective antagonists.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F393 F396 M1757 M1796 F1798
Binding residue
(residue number reindexed from 1)		F262 F265 M946 M985 F987
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)

[Back to BioLiP]