Structure of PDB 8epl Chain A Binding Site BS02

Receptor Information

>8epl Chain A (length=1274) Species: 9606 (Homo sapiens)

LIDWPPFEYMILATIIANCIVLALEQHLPEDDKTPMSRRLEKTEPYFIGI
FCFEAGIKIVALGFIFHKGSYLRNGWNVMDFIVVLSGILATAGTLRTLRA
VRVLRPLKLVSGIPSLQIVLKSIMKAMVPLLQIGLLLFFAILMFAIIGLE
FYSGKLHRACFMNNSGILEGFDPPHPCGVQGCPAGYECKDWIGPNDGITQ
FDNILFAVLTVFQCITMEGWTTVLYNTNDALGATWNWLYFIPLIIIGSFF
VLNLVLGVLSGEFAKERERVENRRAFMKLRRQQQIERELNGYRAWIDKAE
EVMLAEEIRHMVKSQVFYWIVLSLVALNTACVAIVHHNQPQWLTHLLYYA
EFLFLGLFLLEMSLKSSFNCFDFGVTVGSIFEVVWAIFRPGTSFGISVLR
ALRLLRIFKITKYWASLRNLVVSLMSSMKSIISLLFLLFLFIVVFALLGM
QLFGGRFNFNDGTPSANFDTFPAAIMTVFQILTGEDWNEVMYNGIRSQGG
VSSGMWSAIYFIVLTLFGNYTLLNVFLAIAVDNLANAQELTKDEQEEEEA
FNQKHALQHHMSVWEQRTSQLRKHMQMIRRACHYIVNLRYFEMCILLVIA
ASSIALAAEDPVLTNSERNKVLRYFDYVFTGVFTFEMVIKMIDQGLILLW
NILDFVVVVGALVAFALANALRDIKTIKSLRVLRVLRPLKTIKRLPKLKA
VFDCVVTSLKNVFNILIVYKLFMFIFAVIAVQLFKGKFFYCTDSSKDTEK
ECIGNYVDHEKNKMEVKGREWKRHEFHYDNIIWALLTLFTVSTGEGWPQV
LQHSVDVTEEDRGPSRSNRMEMSIFYVVYFVVFPFFFVNIFVALIIITFQ
EQGDKMMEECSLEKNERACIDFAISAKPLTRYMPQNRHTFQYRVWHFVVS
PSFEYTIMAMIALNTVVLMMKYYSAPCTYELALKYLNIAFTMVFSLECVL
KVIAFGFLNYFRDTWNIFDFITVIGSITEIILTDSKLVNTSGFNMSFLKL
FRAARLIKLLRQGYTIRILLWTFVQSFKALPYVCLLIAMLFFIYAIIGMQ
VFGNIKLDEESHINRHNNFRSFFGSLMLLFRSATGEAWQEIMLSCLGEKG
CEPDTTAPSGQNENERCGTDLAYVYFVSFIFFCSFLMLNLFVAVIMDNFE
YLTRDSSILGPHHLDEFVRVWAEYDRAACGRIHYTEMYEMLTLMSPPLGL
GKRCPSKVAYKRLVLMNMPVAEDMTVHFTSTLMALIRTALDIKIAKGGAD
RQQLDSELQKETLAIWPHLSQKML

Ligand information

• Ligand ID: CLR
• InChI: InChI=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
• InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.341: CC(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 10.04: OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
  OpenEye OEToolkits 1.5.0: CC(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 3.341: CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
• Formula: C27 H46 O
• Name: CHOLESTEROL
• ChEMBL: CHEMBL112570
• DrugBank: DB04540
• ZINC: ZINC000003875383
• PDB chain: 8epl Chain A Residue 2402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8epl Structures of the R-type human Ca v 2.3 channel reveal conformational crosstalk of the intracellular segments.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): F611 I614 P644 M648 M1397 S1400 I1401
• Binding residue (residue number reindexed from 1): F439 I442 P472 M476 M820 S823 I824
• Annotation score: 1

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

External links

• PDB: RCSB:8epl, PDBe:8epl, PDBj:8epl
• PDBsum: 8epl
• PubMed: 36446785
• UniProt: Q15878|CAC1E_HUMAN Voltage-dependent R-type calcium channel subunit alpha-1E (Gene Name=CACNA1E)