Structure of PDB 9ayl Chain A Binding Site BS01

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 IDA1AHK
InChIInChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)
InChIKeyLSYANGLAZUZYFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)C1(CC1)c2ccc(CC(=O)Nc3ccn(Cc4ccc(cn4)C#N)n3)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)Nc2ccn(n2)Cc3ccc(cn3)C#N)C4(CC4)C(F)(F)F
ACDLabs 12.01FC(F)(F)C1(CC1)c1ccc(cc1)CC(=O)Nc1ccn(Cc2ncc(C#N)cc2)n1
FormulaC22 H18 F3 N5 O
NameN-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain9ayl Chain A Residue 2401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		F408 F1550 F1756 S1805 T1806 Q1848 L1851 V1852
Binding residue
(residue number reindexed from 1)		F277 F778 F945 S994 T995 Q1037 L1040 V1041
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

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Molecular Function
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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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