Structure of PDB 7xlq Chain A Binding Site BS03

Receptor Information
>7xlq Chain A (length=1319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIVRKYAKKLIDWPPFEYMILATIIANCIVLALEQHLPEDDKTPMSRRLE
KTEPYFIGIFCFEAGIKIVALGFIFHKGSYLRNGWNVMDFIVVLSGILAT
AGTHFNTHVDLRTLRAVRVLRPLKLVSGIPSLQIVLKSIMKAMVPLLQIG
LLLFFAILMFAIIGLEFYSGKLHRACFMNNSGILEGFDPPHPCGVQGCPA
GYECKDWIGPNDGITQFDNILFAVLTVFQCITMEGWTTVLYNTNDALGAT
WNWLYFIPLIIIGSFFVLNLVLGVLSGEFAKERERVENRRAFMKLRRQQQ
IERELNGYRAWIDKAHKERLLRISIRHMVKSQVFYWIVLSLVALNTACVA
IVHHNQPQWLTHLLYYAEFLFLGLFLLEMSLKMYGMGPRLYFHSSFNCFD
FGVTVGSIFEVVWAIFRPGTSFGISVLRALRLLRIFKITKYWASLRNLVV
SLMSSMKSIISLLFLLFLFIVVFALLGMQLFGGRFNFNDGTPSANFDTFP
AAIMTVFQILTGEDWNEVMYNGIRSQGGVSSGMWSAIYFIVLTLFGNYTL
LNVFLAIAVDNLANAQELTKDEQEEEEAFNQKHALRHHMSVWEQRTSQLR
KHRACHYIVNLRYFEMCILLVIAASSIALAAEDPVLTNSERNKVLRYFDY
VFTGVFTFEMVIKMIDQGLWNILDFVVVVGALVAFALANALGTNKGRDIK
TIKSLRVLRVLRPLKTIKRLPKLKAVFDCVVTSLKNVFNILIVYKLFMFI
FAVIAVQLFKGKFFYCTDSSKDTEKECIGNYVDHEKNKMEVKGREWKRHE
FHYDNIIWALLTLFTVSTGEGWPQVLQHSVDVTEEDRGPSRSNRMEMSIF
YVVYFVVFPFFFVNIFVALIIITFQEQGDKMMEECSLEKNERACIDFAIS
AKPLTRYMPQNRHTFQYRVWHFVVSPSFEYTIMAMIALNTVVLMMKYYSA
PCTYELALKYLNIAFTMVFSLECVLKVIAFGFLNYFRDTWNIFDFITVIG
SITEIILTDSKLVNTSGFNMSFLKLFRAARLIKLLRQGYTIRILLWTFVQ
SFKALPYVCLLIAMLFFIYAIIGMQVFGNIKLDEESHINRHNNFRSFFGS
LMLLFRSATGEAWQEIMLSCLGEKGCEPDTTAPSGQNENERCGTDLAYVY
FVSFIFFCSFLMLNLFVAVIMDNFEYLTRDSSILGPHHLDEFVRVWAEYD
RAACGRIHYTEMYEMLTLMSPPLGLGKRCPSKVAYKRLVLMNMPVAEDMT
VHFTSTLMALIRTALDIKIAKGGADRQQLDSELQKETLAIWPHLSQKMLD
LLVPMPKASDLTVGKIYAA
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(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)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain7xlq Chain A Residue 2406 [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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PDB7xlq Molecular insights into the gating mechanisms of voltage-gated calcium channel Ca V 2.3.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		H497 N499 N1357 I1358
Binding residue
(residue number reindexed from 1)		H353 N355 N805 I806
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:0005509 calcium ion binding
GO:0008331 high voltage-gated calcium channel activity
GO:0022843 voltage-gated monoatomic cation channel activity
GO:0046872 metal ion binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0007268 chemical synaptic transmission
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
GO:0098703 calcium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005891 voltage-gated calcium channel complex
GO:0016020 membrane
GO:0034702 monoatomic ion channel complex
GO:0043025 neuronal cell body
GO:0045202 synapse

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7xlq, PDBe:7xlq, PDBj:7xlq
PDBsum7xlq
PubMed36720859
UniProtQ15878|CAC1E_HUMAN Voltage-dependent R-type calcium channel subunit alpha-1E (Gene Name=CACNA1E)

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