Structure of PDB 7jpk Chain A Binding Site BS02

Receptor Information

>7jpk Chain A (length=1115) Species: 9986 (Oryctolagus cuniculus)

QNPLRKACISIVEWKPFETIILLTIFANCVALAVYLPMPEDDNNSLNLGL
EKLEYFFLTVFSIEAAMKIIAYGFLFHQDAYLRSGWNVLDFIIVFLGVFT
AILEQVNVVKALRAFRVLRPLRLVSGVPSLQVVLNSIFKAMLPLFHIALL
VLFMVIIYAIIGLELFKGKMHKTCYYIGTDIVATVENEKPSPCARTGSGR
PCTINGSECRGGWPGPNHGITHFDNFGFSMLTVYQCITMEGWTDVLYWVN
DAIGNEWPWIYFVTLILLGSFFILNLVLGVLSGEFTKEREKAKSRVFYWL
VILIVALNTLSIASEHHNQPLWLTHLQDIANRVLLSLFTIEMLLKMYGLG
LRQYFMSIFNRFDCFVVCSGILELLLVESGAMTPLGISVLRCIRLLRLFK
ITKYWTSLSNLVASLLNSIRSIASLLLLLFLFIIIFALLGMQLFGGRYDF
EDTEVRRSNFDNFPQALISVFQVLTGEDWNSVMYNGIMAYGGPSYPGVLV
CIYFIILFVCGNYILLNVFLAIAVDNLAEAESLTSAVNATWFTNFILLFI
LLSSAALAAEDPIRAESVRNQILGYFDIAFTSVFTVEIVLKMTTYGYFNI
LDLLVVAVSLISMVVKILRVLRVLRPLRAINRAKGLKHVVQCVFVAIRTI
GNIVLVTTLLQFMFACIGVQLFKGKFFSCNDLSKMTEEECRGYYYVYKDG
DPTQMELRPRQWIHNDFHFDNVLSAMMSLFTVSTFEGWPQLLYRAIDSNE
EDMGPVYNNRVEMAIFFIIYIILIAFFMMNIFVGFVIVTFQEQGDKNQRQ
CVQYALKARPLRCYIPKNPYQYQVWYVVTSSYFEYLMFALIMLNTICLGM
QHYHHISDILNVAFTIIFTLEMILKLLAFKARGYFGDPWNVFDFLIVIGS
IIDVILSEIDTFLSAFFRLFRVMRLIKLLSRAEGVRTLLWTFIKSFQALP
YVALLIVMLFFIYAVIGMQMFGKIALVDGTQINRNNNFQTFPQAVLLLFR
CATGEAWQEILLACSYGKLCDPESDYAPGEEYTCGTNFAYYYFISFYMLC
AFLIINLFVAVIMDNFDYLTRDWSILGPHHLDEFKAIWAEYDPEAKGRIK
HLDVTLLRRIQPPLG

Ligand information

• Ligand ID: C8U
• InChI: InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1
• InChIKey: ZFLWDHHVRRZMEI-ZDUSSCGKSA-N
• SMILES:
  CACTVS 3.385: COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)F)[N](=O)=O)C
  CACTVS 3.385: COC(=O)C1=C(C)NC(=C([C@H]1c2ccccc2C(F)(F)F)[N](=O)=O)C
  OpenEye OEToolkits 2.0.6: CC1=C(C(C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC
  OpenEye OEToolkits 2.0.6: CC1=C([C@@H](C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC
• Formula: C16 H15 F3 N2 O4
• Name: methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• ChEMBL: CHEMBL513599
• ZINC: ZINC000100001883
• PDB chain: 7jpk Chain A Residue 1911

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7jpk Structural Basis of the Modulation of the Voltage-Gated Calcium Ion Channel Ca v 1.1 by Dihydropyridine Compounds*.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): V932 Q939 S1011 M1057 M1366
• Binding residue (residue number reindexed from 1): V654 Q661 S733 M779 M1048
• 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:0005515 protein binding
• GO:0005516 calmodulin binding
• GO:0008331 high voltage-gated calcium channel activity
• GO:0044325 transmembrane transporter binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006811 monoatomic ion transport
• GO:0006936 muscle contraction
• GO:0045933 positive regulation of muscle contraction
• GO:0051209 release of sequestered calcium ion into cytosol
• GO:0055085 transmembrane transport
• GO:0060314 regulation of ryanodine-sensitive calcium-release channel activity
• GO:0070588 calcium ion transmembrane transport
• GO:0071313 cellular response to caffeine
• 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:0030315 T-tubule
• GO:0034702 monoatomic ion channel complex
• GO:1990454 L-type voltage-gated calcium channel complex

External links

• PDB: RCSB:7jpk, PDBe:7jpk, PDBj:7jpk
• PDBsum: 7jpk
• PubMed: 33125829
• UniProt: P07293|CAC1S_RABIT Voltage-dependent L-type calcium channel subunit alpha-1S (Gene Name=CACNA1S)