Structure of PDB 7vfw Chain A Binding Site BS05

Receptor Information
>7vfw Chain A (length=1266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVVRKYAKRITEWPPFEYMILATIIANCIVLALEQHLPDGDKTPMSERLD
DTEPYFIGIFCFEAGIKIIALGFVFHKGSYLRNGWNVMDFVVVLTGILAT
AGTDFDLRTLRAVRVLRPLKLVSGIPSLQVVLKSIMKAMVPLLQIGLLLF
FAILMFAIIGLEFYMGKFHKACFPNSTDAEPVGDFPCGKEAPARLCEGDT
ECREYWPGPNFGITNFDNILFAILTVFQCITMEGWTDILYNTNDAAGNTW
NWLYFIPLIIIGSFFMLNLVLGVLSGEFAKERERVENRRAFLKLRRQQQI
ERELNGYLEWIFKAEEVMLAEEDRNSYFRRKEKMFRFFIRRMVKAQSFYW
VVLCVVALNTLCVAMVHYNQPRRLTTTLYFAEFVFLGLFLTEMSLKMYGL
GPRSYFRSSFNCFDFGVIVGSVFEVVWAAIKPGSSFGISVLRALRLLRIF
KVTKYWSSLRNLVVSLLNSMKSIISLLFLLFLFIVVFALLGMQLFGGQFN
FQDETPTTNFDTFPAAILTVFQILTGEDWNAVMYHGIESQGGVSKGMFSS
FYFIVLTLFGNYTLLNVFLAIAVDNLANAQELTKDEEEMEEAANQKLALQ
KAKEVAARSVWEQRASQLRLQNLRASRRFCHYIVTMRYFEVVILVVIALS
SIALAAEDPVRTDSPRNNALKYLDYIFTGVFTFEMVIKMIDLGLLLHPGA
YFRDLWNILDFIVVSGALVAFAFSGSKGKDINTIKSLRVLRVLRPLKTIK
RLPKLKAVFDCVVNSLKNVLNILIVYMLFMFIFAVIAVQLFKGKFFYCTD
ESKELERDCRGQYLDYEKEEVEAQPRQWKKYDFHYDNVLWALLTLFTVST
GEGWPMVLKHSVDATYEEQGPSPGYRMELSIFYVVYFVVFPFFFVNIFVA
LIIITFQEQKNERACIDFAISAPQNRQSFQYKTWTFVVSPPFEYFIMAMI
ALNTVVLMMKFYDAPYEYELMLKCLNIVFTSMFSMECVLKIIAFGVLNYF
RDAWNVFDFVTVLGSITDILVTEIAETNNFINLSFLRLFRAARLIKLLRQ
GYTIRILLWTFVQSFKALPYVCLLIAMLFFIYAIIGMQVFGNIALDDDTS
INRHNNFRTFLQALMLLFRSATGEAWHEIMLSCLSNQACDEQANATECGS
DFAYFYFVSFIFLCSFLMLNLFVAVIMDNFEYLTRDSSILGPHHLDEFIR
VWANDMFEMLKHMSVHFTSTLMALIRTALEITKQHQCDAELRKEISVVWA
NLPQKTLDLLVPPHKP
Ligand information
Ligand ID6I7
InChIInChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
InChIKeyLDURKOGJFOYENC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC(CC(O1)(C)C)c2cc(n(n2)c3ccccc3OC)c4ccc(cc4)Cl)C
CACTVS 3.385COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4
FormulaC25 H29 Cl N2 O2
Name5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
ChEMBLCHEMBL4279774
DrugBank
ZINC
PDB chain7vfw Chain A Residue 2420 [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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PDB7vfw Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y1289 F1359 F1411 F1693 F1697
Binding residue
(residue number reindexed from 1)		Y776 F846 F898 F1162 F1166
Annotation score1
Binding affinityBindingDB: IC50=16nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001540 amyloid-beta binding
GO:0005216 monoatomic ion channel activity
GO:0005245 voltage-gated calcium channel activity
GO:0005262 calcium channel activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008331 high voltage-gated calcium 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:0050804 modulation of chemical synaptic transmission
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
GO:0098703 calcium ion import across plasma membrane
GO:1904645 response to amyloid-beta
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7vfw, PDBe:7vfw, PDBj:7vfw
PDBsum7vfw
PubMed34731621
UniProtQ00975|CAC1B_HUMAN Voltage-dependent N-type calcium channel subunit alpha-1B (Gene Name=CACNA1B)

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