Structure of PDB 9ayk Chain A Binding Site BS01

Receptor Information
>9ayk Chain A (length=1056) 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
NLLVAILVEGFQARFRVSCQKVITHKMFDHVVLVFIFLNCVTIALERPDI
DPGSTERVFLSVSNYIFTAIFVAEMMVKVVALGLLSGEHAYLQSSWNLLD
GLLVLVSLVDIVVAMAGAKILGVLRVLRLLRTLRPLRVISRAPGLKLVVE
TLISSLRPIGNIVLICCAFFIIFGILGVQLFKGKFYYCEGPDTRNISTKA
QCRAAHYRWVRRKYNFDNLGQALMSLFVLSSKDGWVNIMYDGLDAVGVDQ
QPVQNHNPWMLLYFISFLLIVSFFVLNMFVGVVVENFHKCRQHSPTRRSI
HSLCTSHYLDLFITFIICVNVITMSMEHYNQPKSLDEALKYCNYVFTIVF
VFEAALKLVAFGFRRFFKDRWNQLDLAIVLLSLMGITLEEIEMSAALPIN
PTIIRIMRVLRIARVLKLLKMATGMRALLDTVVQALPQVGNLGLLFMLLF
FIYAALGVELFGRLECSEDNPCEGLSRHATFSNFGMAFLTLFRVSTGDNW
NGIMKDTLRECSREDKHCLSYLPALSPVYFVTFVLVAQFVLVNVVVAVLM
KHLEES
Ligand information
Ligand IDA1AHJ
InChIInChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+
InChIKeyGSJIGYLGKSBYBC-OSYLJGHBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
ACDLabs 12.01Clc1cc(cc(Cl)c1)C(=O)NCC1C2CN(CCC(C)(C)C)CC21
OpenEye OEToolkits 2.0.7CC(C)(C)CCN1CC2C(C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl
OpenEye OEToolkits 2.0.7CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl
CACTVS 3.385CC(C)(C)CCN1C[CH]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[CH]2C1
FormulaC19 H26 Cl2 N2 O
Name3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
ChEMBL
DrugBank
ZINC
PDB chain9ayk 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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PDB9ayk Structural basis for human Ca v 3.2 inhibition by selective antagonists.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L922 F968 L971 G1002 N1003 F1007 K1503
Binding residue
(residue number reindexed from 1)		L424 F461 L464 G495 N496 F500 K732
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:9ayk, PDBe:9ayk, PDBj:9ayk
PDBsum9ayk
PubMed38605177
UniProtO95180|CAC1H_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1H (Gene Name=CACNA1H)

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