Structure of PDB 6kzp Chain A Binding Site BS02

Receptor Information
>6kzp Chain A (length=1014) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPWFERISMLVILLNCVTLGMFRPCEDIACDSQRCRILQAFDDFIFAFFA
VEMVVKMVAGDTWNRLDFFIVIAGMLEYSLDLQNVSFSAVRTVRVLRPLR
AINRVPSMRILVTLLLDTLPMLGNVLLLCFFVFFIFGIVGVQLWAGLLRN
RCFLPENFSLPLSVDLERYYQTENEDESPFICSQPRENGMRSCRSVPTLR
CVNWNQYYTNCSAGEHNPFKGAINFDNIGYAWIAIFQVITLEGWVDIMYF
VMDAHSFYNFIYFILLIIVGSFFMINLCLVVIATQFSETKQREIVDSKYF
GRGIMIAILVNTLSMGIEYHEQPEELTNALEISNIVFTSLFALEMLLKLL
VYGPFGYIKNPYNIFDGVIVVISVWEIVSVLRTFRLMRVLKLVRFLPALQ
RQLVVLMKTMDNVATFCMLLMLFIFIFSILGMHLFGCKFASLPDRKNFDS
LLWAIVTVFQILTQEDWNKVLYNGMASTSSWAALYFIALMTFGNYVLFNL
LVAILVEGFQFRLLCHRIITHKMFDHVVLVIIFLNCITIAMERPKIDPHS
AERIFLTLSNYIFTAVFLAEMTVKVVALGSSWNVLDGLLVLISVIDILVS
MVSKILGMLRVLRLLRTLRPLRVISRAQGLKLVVETLMSSLKPIGNIVVI
CCAFFIIFGILGVQLFKGKFFVCQGEDTRNITNKSDCAEASYRWVRHKYN
FDNLGQALMSLFVLASKDGWVDIMYDGLDAVGVDQQPIMNHNPWMLLYFI
SFLLIVAFFVLNMFVGVVVENFHYLDLFITGVIGLNVVTMAMEHYQQPQI
LDEALKICNYIFTVIFVLESVFKLVAFGFRRFFQDRWNQLDLAIVLLSIM
GITLEEIEVNASLPINPTIIRIMRVLRIARVLKLLKMAVGMRALLDTVMQ
ALPQVGNLGLLFMLLFFIFAALGVELFGDLECDETHPCEGLGRHATFRNF
GMAFLTLFRVSTGDNWNGIMKDTLRDYNTVISPIYFVSFVLTAQFVLVNV
VIAVLMKHLEESNK
Ligand information
Ligand IDDZR
InChIInChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyJOCLITFYIMJMNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc(c2)Cl)F
CACTVS 3.385CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2
FormulaC19 H27 Cl F N3 O2
Name~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide
ChEMBLCHEMBL3934636
DrugBank
ZINCZINC000068151606
PDB chain6kzp Chain A Residue 2307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kzp Cryo-EM structures of apo and antagonist-bound human Cav3.1.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F917 L920 N952 F956
Binding residue
(residue number reindexed from 1)		F459 L462 N494 F498
Annotation score1
Binding affinityBindingDB: IC50=37nM
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
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Cellular Component
External links
PDB RCSB:6kzp, PDBe:6kzp, PDBj:6kzp
PDBsum6kzp
PubMed31766050
UniProtO43497|CAC1G_HUMAN Voltage-dependent T-type calcium channel subunit alpha-1G (Gene Name=CACNA1G)

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