Structure of PDB 6jpb Chain A Binding Site BS03

Receptor Information

>6jpb Chain A (length=1274) Species: 9986 (Oryctolagus cuniculus)

FCLTLQNPLRKACISIVEWKPFETIILLTIFANCVALAVYLPMPEDDNNS
LNLGLEKLEYFFLTVFSIEAAMKIIAYGFLFHQDAYLRSGWNVLDFIIVF
LGVFTAILEQVNVVKALRAFRVLRPLRLVSGVPSLQVVLNSIFKAMLPLF
HIALLVLFMVIIYAIIGLELFKGKMHKTCYYIGTDIVATVENEKPSPCAR
TGSGRPCTINGSECRGGWPGPNHGITHFDNFGFSMLTVYQCITMEGWTDV
LYWVNDAIGNEWPWIYFVTLILLGSFFILNLVLGVLSGEFTKEREKAKSR
GTFQKLREKQQLEEDLRGYMSWITQGEVMNRVFRWKCHDLVKSRVFYWLV
ILIVALNTLSIASEHHNQPLWLTHLQDIANRVLLSLFTIEMLLKMYGLGL
RQYFMSIFNRFDCFVVCSGILELLLVESGAMTPLGISVLRCIRLLRLFKI
TKYWTSLSNLVASLLNSIRSIASLLLLLFLFIIIFALLGMQLFGGRYDFE
DTEVRRSNFDNFPQALISVFQVLTGEDWNSVMYNGIMAYGGPSYPGVLVC
IYFIILFVCGNYILLNVFLAIAVDNLAEAESLTSAQKAKAEERKRRKMSV
RVLCHRIVNATWFTNFILLFILLSSAALAAEDPIRAESVRNQILGYFDIA
FTSVFTVEIVLKMTTYGYFNILDLLVVAVSLISMVVKILRVLRVLRPLRA
INRAKGLKHVVQCVFVAIRTIGNIVLVTTLLQFMFACIGVQLFKGKFFSC
NDLSKMTEEECRGYYYVYKDGDPTQMELRPRQWIHNDFHFDNVLSAMMSL
FTVSTFEGWPQLLYRAIDSNEEDMGPVYNNRVEMAIFFIIYIILIAFFMM
NIFVGFVIVTFQEQGETEYKNCELDKNQRQCVQYALKARPLRCYIPKNPY
QYQVWYVVTSSYFEYLMFALIMLNTICLGMQHYHQSEEMNHISDILNVAF
TIIFTLEMILKLLAFKARGYFGDPWNVFDFLIVIGSIIDVILSEIDTFLS
AFFRLFRVMRLIKLLSRAEGVRTLLWTFIKSFQALPYVALLIVMLFFIYA
VIGMQMFGKIALVDGTQINRNNNFQTFPQAVLLLFRCATGEAWQEILLAC
SYGKLCDPESDYAPGEEYTCGTNFAYYYFISFYMLCAFLIINLFVAVIMD
NFDYLTRDWSILGPHHLDEFKAIWAEYDPEAKGRIKHLDVVTLLRRIQPP
LGFGKFCPHRVACKRLVGMNMPLNSDGTVTFNATLFALVRTALKIKTEGN
FEQANEELRAIIKKIWKRTSMKLL

Ligand information

• Ligand ID: C9F
• InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
• InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
• SMILES:
  CACTVS 3.385: COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
  CACTVS 3.385: COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O
  OpenEye OEToolkits 2.0.7: CC(=O)O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
  OpenEye OEToolkits 2.0.7: CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC
• Formula: C22 H26 N2 O4 S
• Name: Diltiazem
• ChEMBL: CHEMBL23
• DrugBank: DB00343
• ZINC: ZINC000000621893
• PDB chain: 6jpb Chain A Residue 1909

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jpb Molecular Basis for Ligand Modulation of a Mammalian Voltage-Gated Ca2+Channel.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): L330 T1012 M1057 A1320
• Binding residue (residue number reindexed from 1): L283 T805 M850 A1088
• 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:6jpb, PDBe:6jpb, PDBj:6jpb
• PDBsum: 6jpb
• PubMed: 31150622
• UniProt: P07293|CAC1S_RABIT Voltage-dependent L-type calcium channel subunit alpha-1S (Gene Name=CACNA1S)