Structure of PDB 8wea Chain A Binding Site BS02

Receptor Information
>8wea Chain A (length=1206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LCLTLKNPIRRACISIVEWKPFEIIILLTIFANCVALAIYIPFPEDDSNA
TNSNLERVEYLFLIIFTVEAFLKVIAYGNGWNLLDFIIVVVGLFSAILEQ
ATKDVKALRAFRVLRPLRLVSGVPSLQVVLNSIIKAMVPLLHIALLVLFV
IIIYAIIGLELFMGKMHKTCYNQEGIADVPAEDDPSPCALETGHGRQCQN
GTVCKPGWDGPKHGITNFDNFAFAMLTVFQCITMEGWTDVLYWVNDAVGR
DWPWIYFVTLIIIGSFFVLNLVLGVLSGEFSKEREKAKARGDFQKLREKQ
QLEEDLKGYLDWITQAEDIDPNRFCRRKCRAAVKSNVFYWLVIFLVFLNT
LTIASEHYNQPNWLTEVQDTANKALLALFTAEMLLKMYSLGLQAYFVSLF
NRFDCFVVCGGILETILVESPLGISVLRCVRLLRIFKITRYWNSLSNLVA
SLLNSVRSIASLLLLLFLFIIIFSLLGMQLFGGKFNFDEMQTRRSTFDNF
PQSLLTVFQILTGEDWNSVMYDGIMAYGGPSFPGMLVCIYFIILFICGNY
ILLNVFLAIAVDNLADAESRFRLQCHRIVNDTIFTNLILFFILLSSISLA
AEDPVQHTSFRNHILGNADYVFTSIFTLEIILKMTAYGFNILDLLVVSVS
LISFGIQSSNVVKILRVLRVLRPLRAINRAKGVVQCVFVAIRTIGNIVIV
TTLLQFMFACIGVQLFKGKLYTCSDSSKQTEAECKGNYITYKDGEVDHPI
IQPRSWENSKFDFDNVLAAMMALFTVSTPIYNYRVEISIFFIIYIIIIAF
FMMNIFVGFVIVTFQEQNQRQCVEYALKARPLRRYIPKNQHQYKVWYVVN
STYFEYLMFVLILLNTICLAMQHYGQSCLFKIAMNILNMLFTGLFTVEMI
LKLIAFKPKGYFSDPWNVFDFLIVIGSIIDVILSETSITFFRLFRVMRLV
KLLSRGEGIRTLLWTFIKSFQALPYVALLIVMLFFIYAVIGMQVFGKIAL
NDTTEINRNNNFQTFPQAVLLLFRCATGEAWQDIMLACMPGKKCAPESET
PCGSSFAVFYFISFYMLCAFLIINLFVAVIMDNFDYLTRDWSILGPHHLD
EFKRIWAEYDPEAKGRIKHLDVVTLLRRIQPPLGFGKLCPHRVACKRLVS
MNMPLNSDGTVMFNATLFALVRTALRIKTEGNLEQANEELRAIIKKIWKR
TSMKLL
Ligand information
Ligand IDWB9
InChIInChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1
InChIKeyDDHUTBKXLWCZCO-KSEOMHKRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC
OpenEye OEToolkits 2.0.7CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C
CACTVS 3.385COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4C[CH]3C4(C)C)CCOCC2)cc1OC
OpenEye OEToolkits 2.0.7CC1([C@@H]2CC[C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C
FormulaC26 H41 Br N O4
Name4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
ChEMBL
DrugBank
ZINCZINC000095889835
PDB chain8wea Chain A Residue 2303 [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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PDB8wea Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		N1030 K1033 G1034 V1038 C1041 V1042 Y1410 F1513 N1517
Binding residue
(residue number reindexed from 1)		N678 K681 G682 V683 C686 V687 Y975 F1070 N1074
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:0005262 calcium channel activity
GO:0005515 protein binding
GO:0005516 calmodulin binding
GO:0008331 high voltage-gated calcium channel activity
GO:0046872 metal ion binding
GO:0051393 alpha-actinin binding
GO:0086007 voltage-gated calcium channel activity involved in cardiac muscle cell action potential
GO:0086056 voltage-gated calcium channel activity involved in AV node cell action potential
Biological Process
GO:0002520 immune system development
GO:0006811 monoatomic ion transport
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0007507 heart development
GO:0010881 regulation of cardiac muscle contraction by regulation of the release of sequestered calcium ion
GO:0035115 embryonic forelimb morphogenesis
GO:0043010 camera-type eye development
GO:0045762 positive regulation of adenylate cyclase activity
GO:0045933 positive regulation of muscle contraction
GO:0055085 transmembrane transport
GO:0060402 calcium ion transport into cytosol
GO:0061337 cardiac conduction
GO:0061577 calcium ion transmembrane transport via high voltage-gated calcium channel
GO:0070588 calcium ion transmembrane transport
GO:0086002 cardiac muscle cell action potential involved in contraction
GO:0086012 membrane depolarization during cardiac muscle cell action potential
GO:0086045 membrane depolarization during AV node cell action potential
GO:0086064 cell communication by electrical coupling involved in cardiac conduction
GO:0086091 regulation of heart rate by cardiac conduction
GO:0098703 calcium ion import across plasma membrane
GO:0098911 regulation of ventricular cardiac muscle cell action potential
GO:0098912 membrane depolarization during atrial cardiac muscle cell action potential
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0005891 voltage-gated calcium channel complex
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0030018 Z disc
GO:0030315 T-tubule
GO:0030425 dendrite
GO:0034702 monoatomic ion channel complex
GO:0042383 sarcolemma
GO:0042995 cell projection
GO:0043204 perikaryon
GO:0045202 synapse
GO:0045211 postsynaptic membrane
GO:0098839 postsynaptic density membrane
GO:1990454 L-type voltage-gated calcium channel complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8wea, PDBe:8wea, PDBj:8wea
PDBsum8wea
PubMed37972591
UniProtQ13936|CAC1C_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1C (Gene Name=CACNA1C)

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