Structure of PDB 7jpx Chain A Binding Site BS02

Receptor Information

>7jpx Chain A (length=1116) Species: 9986 (Oryctolagus cuniculus)

ACISIVEWKPFETIILLTIFANCVALAVYLPMPEDDNNSLNLGLEKLEYF
FLTVFSIEAAMKIIAYGFLFHQDAYLRSGWNVLDFIIVFLGVFTAILEQV
NVVKALRAFRVLRPLRLVSGVPSLQVVLNSIFKAMLPLFHIALLVLFMVI
IYAIIGLELFKGKMHKTCYYIGTDIVATVENEKPSPCARTGSGRPCTING
SECRGGWPGPNHGITHFDNFGFSMLTVYQCITMEGWTDVLYWVNDAIGNE
WPWIYFVTLILLGSFFILNLVLGVLSGEFTKEREKAKSRVFYWLVILIVA
LNTLSIASEHHNQPLWLTHLQDIANRVLLSLFTIEMLLKMYGLGLRQYFM
SIFNRFDCFVVCSGILELLLVESGAMTPLGISVLRCIRLLRLFKITKYWT
SLSNLVASLLNSIRSIASLLLLLFLFIIIFALLGMQLFGGRYDFEDTEVR
RSNFDNFPQALISVFQVLTGEDWNSVMYNGIMAYGGPSYPGVLVCIYFII
LFVCGNYILLNVFLAIAVDNLAEAESLTSAVNATWFTNFILLFILLSSAA
LAAEDPIRAESVRNQILGYFDIAFTSVFTVEIVLKMTTYGYFNILDLLVV
AVSLISMVVKILRVLRVLRPLRAINRAKGLKHVVQCVFVAIRTIGNIVLV
TTLLQFMFACIGVQLFKGKFFSCNDLSKMTEEECRGYYYVYKDGDPTQME
LRPRQWIHNDFHFDNVLSAMMSLFTVSTFEGWPQLLYRAIDSNEEDMGPV
YNNRVEMAIFFIIYIILIAFFMMNIFVGFVIVTFQEQGDKNQRQCVQYAL
KARPLRCYIPKNPYQYQVWYVVTSSYFEYLMFALIMLNTICLGMQHYHQS
EEMNHISDILNVAFTIIFTLEMILKLLAFKARGYFGDPWNVFDFLIVIGS
IIDVILSEIDTFLSAFFRLFRVMRLIKLLSRAEGVRTLLWTFIKSFQALP
YVALLIVMLFFIYAVIGMQMFGKIALVDGTQINRNNNFQTFPQAVLLLFR
CATGEAWQEILLACSYGKLCDPESDYAPGEEYTCGTNFAYYYFISFYMLC
AFLIINLFVAVIMDNFDYLTRDWSILGPHHLDEFKAIWAEYDPEAKGRIK
HLDVVTLLRRIQPPLG

Ligand information

• Ligand ID: 6UB
• InChI: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1
• InChIKey: HTIQEAQVCYTUBX-KRWDZBQOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
  OpenEye OEToolkits 2.0.5: CCOC(=O)C1=C(NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C)COCCN
  CACTVS 3.385: CCOC(=O)C1=C(COCCN)NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C
  CACTVS 3.385: CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C
• Formula: C20 H25 Cl N2 O5
• Name: amlodipine;
  ~{O}3-ethyl ~{O}5-methyl (4~{S})-2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• ChEMBL: CHEMBL2111097
• DrugBank: DB09237
• ZINC: ZINC000100001964
• PDB chain: 7jpx Chain A Residue 1913

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7jpx Structural Basis of the Modulation of the Voltage-Gated Calcium Ion Channel Ca v 1.1 by Dihydropyridine Compounds*.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): Q939 F1008 S1011 M1056 M1057 F1060 M1366
• Binding residue (residue number reindexed from 1): Q655 F724 S727 M772 M773 F776 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:7jpx, PDBe:7jpx, PDBj:7jpx
• PDBsum: 7jpx
• PubMed: 33125829
• UniProt: P07293|CAC1S_RABIT Voltage-dependent L-type calcium channel subunit alpha-1S (Gene Name=CACNA1S)