Structure of PDB 5jfc Chain S Binding Site BS01

Receptor Information
>5jfc Chain S (length=279) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMFKILRKERLAPGINLFEIESPRIAKHAKPGQFVMIRLHEKGERIPLTI
ADVDISKGSITIVAQEVGKTTRELGTYEAGDYILDVLGPLGKPSHIDYFG
TVVMIGGGVGVAEIYPVAKAMKEKGNYVISILGFRTKDLVFWEDKLRSVS
DEVIVTTNDGSYGMKGFTTHALQKLIEEGRKIDLVHAVGPAIMMKAVAEL
TKPYGIKTVASLNPIMVDGTGMCGACRVTVGGEVKFACVDGPEFDAHLVD
WDQLMNRLAYYRDLEKISLEKWERERRMV
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5jfc Chain S Residue 500 [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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PDB5jfc Mechanistic insights into energy conservation by flavin-based electron bifurcation.
Resolution1.598 Å
Binding residue
(original residue number in PDB)		I51 P52 L53 T54 V68 A69 Q70 V72 G73 T75 T76 V114 E118 N218 P219 I220 M221 L263 E270
Binding residue
(residue number reindexed from 1)		I46 P47 L48 T49 V63 A64 Q65 V67 G68 T70 T71 V109 E113 N213 P214 I215 M216 L258 E265
Annotation score2
Enzymatic activity
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
1.8.1.19: sulfide dehydrogenase.
Gene Ontology
Molecular Function
GO:0004324 ferredoxin-NADP+ reductase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006221 pyrimidine nucleotide biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jfc, PDBe:5jfc, PDBj:5jfc
PDBsum5jfc
PubMed28394885
UniProtQ8U194|SUDHB_PYRFU Sulfide dehydrogenase subunit beta (Gene Name=sudB)

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