Structure of PDB 8we9 Chain A Binding Site BS04

Receptor Information
>8we9 Chain A (length=1260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISIVEWKPFEIIILLTIFANCVALAIYIPFPEDDSNATNSNLERVEYLFL
IIFTVEAFLKVIAYGLRNGWNLLDFIIVVVGLFSAILEQATKDVKALRAF
RVLRPLRLVSGVPSLQVVLNSIIKAMVPLLHIALLVLFVIIIYAIIGLEL
FMGKMHKTCYNQEGIADVPAEDDPSPCALETGHGRQCQNGTVCKPGWDGP
KHGITNFDNFAFAMLTVFQCITMEGWTDVLYWVNDAVGRDWPWIYFVTLI
IIGSFFVLNLVLGVLSGEFSKEREKAKARGDFQKLREKQQLEEDLKGYLD
WITQAEDIDPRWNRFCRRKCRAAVKSNVFYWLVIFLVFLNTLTIASEHYN
QPNWLTEVQDTANKALLALFTAEMLLKMYSLGLQAYFVSLFNRFDCFVVC
GGILETILVETKIMSPLGISVLRCVRLLRIFKITRYWNSLSNLVASLLNS
VRSIASLLLLLFLFIIIFSLLGMQLFGGKFNFDEMQTRRSTFDNFPQSLL
TVFQILTGEDWNSVMYDGIMAYGGPSFPGMLVCIYFIILFICGNYILLNV
FLAIAVDNLADAESLTSAQKEEEEEKERKKLARTASRIVNDTIFTNLILF
FILLSSISLAAEDPVQHTSFRNHILGNADYVFTSIFTLEIILKMTAYGRN
YFNILDLLVVSVSLISFGIQSSAINVVKILRVLRVLRPLRAINRAKGLKH
VVQCVFVAIRTIGNIVIVTTLLQFMFACIGVQLFKGKLYTCSDSSKQTEA
ECKGNYITYKDGEVDHPIIQPRSWENSKFDFDNVLAAMMALFTVSTFEGW
PELLYRSIDSHTEDKGPIYNYRVEISIFFIIYIIIIAFFMMNIFVGFVIV
TFQEQGEQEYKNCELDKNQRQCVEYALKARPLRRYIPKNQHQYKVWYVVN
STYFEYLMFVLILLNTICLAMQHYGQSCLFKIAMNILNMLFTGLFTVEMI
LKLIAFKPKGYFSDPWNVFDFLIVIGSIIDVILSETSITFFRLFRVMRLV
KLLSRGEGIRTLLWTFIKSFQALPYVALLIVMLFFIYAVIGMQVFGKIAL
NDTTEINRNNNFQTFPQAVLLLFRCATGEAWQDIMLACMPGKKCAPESET
EGETPCGSSFAVFYFISFYMLCAFLIINLFVAVIMDNFDYLTRDWSILGP
HHLDEFKRIWAEYDPEAKGRIKHLDVVTLLRRIQPPLGFGKLCPHRVACK
RLVSMNMPLNSDGTVMFNATLFALVRTALRIKTEGNLEQANEELRAIIKK
IWKRTSMKLL
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain8we9 Chain A Residue 2305 [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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PDB8we9 Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F1420 T1449
Binding residue
(residue number reindexed from 1)		F1035 T1064
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8we9, PDBe:8we9, PDBj:8we9
PDBsum8we9
PubMed37972591
UniProtQ13936|CAC1C_HUMAN Voltage-dependent L-type calcium channel subunit alpha-1C (Gene Name=CACNA1C)

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