Structure of PDB 8e57 Chain A Binding Site BS03

Receptor Information
>8e57 Chain A (length=1105) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNPLRKACISIVEWKPFETIILLTIFANCVALAVYLPMPEDDNNSLNLGL
EKLEYFFLTVFSIEAAMKIIAYSGWNVLDFIIVFLGVFTAILEQVNVVKA
LRAFRVLRPLRLVSGVPSLQVVLNSIFKAMLPLFHIALLVLFMVIIYAII
GLELFKGKMHKTCYYIGTDIVATVENEKPSPCARTGSGRPCTINGSECRG
GWPGPNHGITHFDNFGFSMLTVYQCITMEGWTDVLYWVNDAIGNEWPWIY
FVTLILLGSFFILNLVLGVLSGEFTKEREKAKSRVFYWLVILIVALNTLS
IASEHHNQPLWLTHLQDIANRVLLSLFTIEMLLKMYGLGLRQYFMSIFNR
FDCFVVCSGILELLLVESGAMTPLGISVLRCIRLLRLFKITKYWTSLSNL
VASLLNSIRSIASLLLLLFLFIIIFALLGMQLFGGRYDFEDTEVRRSNFD
NFPQALISVFQVLTGEDWNSVMYNGIMAYGGPSYPGVLVCIYFIILFVCG
NYILLNVFLAIAVDNLAEAESLTSAVNATWFTNFILLFILLSSAALAAED
PIRAESVRNQILGYFDIAFTSVFTVEIVLKMTTYGYFNILDLLVVAVSLI
SMVVKILRVLRVLRPLRAINRAKGLKHVVQCVFVAIRTIGNIVLVTTLLQ
FMFACIGVQLFKGKFFSCNDLSKMTEEECRGYYYVYKDGDPTQMELRPRQ
WIHNDFHFDNVLSAMMSLFTVSTFEGWPQLLYRAIDSNEEDMGPVYNNRV
EMAIFFIIYIILIAFFMMNIFVGFVIVTFQEQGDKNQRQCVQYALKARPL
RCYIPKNPYQYQVWYVVTSSYFEYLMFALIMLNTICLGMQHYHHISDILN
VAFTIIFTLEMILKLLAFKARGYFGDPWNVFDFLIVIGSIIDVILSEIDT
FLSAFFRLFRVMRLIKLLSRAEGVRTLLWTFIKSFQALPYVALLIVMLFF
IYAVIGMQMFGKIALVDGTQINRNNNFQTFPQAVLLLFRCATGEAWQEIL
LACSYGKLCDPESDYAPGEEYTCGTNFAYYYFISFYMLCAFLIINLFVAV
IMDNFDYLTRDWSILGPHHLDEFKAIWAEYDPEAKGRIKHLDVVTLLRRI
QPPLG
Ligand information
Ligand IDWFR
InChIInChI=1S/C24H30N3O9P/c1-6-24(5)20(29)18(35-22(24)27-13-12-19(28)25-23(27)31)14-33-37(32,36-17-10-8-7-9-11-17)26-16(4)21(30)34-15(2)3/h1,7-13,15-16,18,20,22,29H,14H2,2-5H3,(H,26,32)(H,25,28,31)/t16-,18+,20+,22+,24+,37-/m0/s1
InChIKeyHVOMZYITEDRMBB-XSZHHMMYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)C#C)O)Oc3ccccc3
CACTVS 3.385CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(C#C)[C@@H]1O)Oc3ccccc3
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)C#C)O)Oc3ccccc3
CACTVS 3.385CC(C)OC(=O)[CH](C)N[P](=O)(OC[CH]1O[CH](N2C=CC(=O)NC2=O)[C](C)(C#C)[CH]1O)Oc3ccccc3
ACDLabs 12.01CC(C)OC(=O)C(C)NP(=O)(Oc1ccccc1)OCC1OC(N2C=CC(=O)NC2=O)C(C)(C#C)C1O
FormulaC24 H30 N3 O9 P
Namepropan-2-yl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name)
ChEMBL
DrugBank
ZINCZINC000203554445
PDB chain8e57 Chain A Residue 1903 [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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PDB8e57 Structural basis for the severe adverse interaction of sofosbuvir and amiodarone on L-type Ca v channels.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L326 N649 L653 F1054 I1372
Binding residue
(residue number reindexed from 1)		L263 N501 L505 F765 I1043
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8e57, PDBe:8e57, PDBj:8e57
PDBsum8e57
PubMed36417914
UniProtP07293|CAC1S_RABIT Voltage-dependent L-type calcium channel subunit alpha-1S (Gene Name=CACNA1S)

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