Structure of PDB 6jpa Chain A Binding Site BS05

Receptor Information
>6jpa Chain A (length=1274) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
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 ID4YH
InChIInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
InChIKeySGTNSNPWRIOYBX-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
OpenEye OEToolkits 1.9.2CC(C)[C@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
OpenEye OEToolkits 1.9.2CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
CACTVS 3.385COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
ACDLabs 12.01COc1c(OC)ccc(c1)C(C(C)C)(C#N)CCCN(C)CCc2ccc(OC)c(c2)OC
FormulaC27 H38 N2 O4
Name(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
ChEMBLCHEMBL36148
DrugBank
ZINCZINC000003871832
PDB chain6jpa Chain A Residue 1916 [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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PDB6jpa Molecular Basis for Ligand Modulation of a Mammalian Voltage-Gated Ca2+Channel.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N649 F656 A1320
Binding residue
(residue number reindexed from 1)		N561 F568 A1088
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005245 voltage-gated calcium channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0055085 transmembrane transport
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0005891 voltage-gated calcium channel complex
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6jpa, PDBe:6jpa, PDBj:6jpa
PDBsum6jpa
PubMed31150622
UniProtP07293|CAC1S_RABIT Voltage-dependent L-type calcium channel subunit alpha-1S (Gene Name=CACNA1S)

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