Structure of PDB 6b4o Chain B Binding Site BS01

Receptor Information
>6b4o Chain B (length=448) Species: 226185 (Enterococcus faecalis V583) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTYDYIVIGGGSGGIASANRAGMHGANVLLIEGNEIGGTCVNVGCVPKKV
MWQASSMMEMMERDTAGYGFDVEIKNFSFKQLVENREKYIDFLHGAYNRG
LDSNNIERIHGYATFTGEQTIEVNGTEYTAPHILIATGGRPKKLGIPGEE
YALDSNGFFALEEMPKRVVFVGAGYIAAELAGTLHGLGAETHWAFRHERP
LRSFDDMLSEKVVERYQEMGMQIHPNATPAKIEKTAQNEYVITFENGESI
TTDAVIFGTGRQPNTDQLGLENTKVALDEKGYVKVDKFQNTTQNGIYAVG
DVIGKIDLTPVAIAAGRRLSERLFNGQTDLYLDYNLVPTVVFTHPPVATI
GLTEKAALEEYGEDQVKIYRSSFTPMYFALGEYRQKCDMKLICVGKEEKI
VGLHGIGIGVDEMLQGFAVAIKMGATKADFDNTVAIHPTGSEEFVTMR
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 chain6b4o Chain B Residue 501 [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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PDB6b4o 1.73 Angstrom Resolution Crystal Structure of Glutathione Reductase from Enterococcus faecalis in Complex with FAD.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		I9 G12 S13 G14 E33 G34 T40 C41 G45 C46 K49 Y113 A114 T138 Y176 I177 R262 G301 D302 D308 L309 T310
Binding residue
(residue number reindexed from 1)		I8 G11 S12 G13 E32 G33 T39 C40 G44 C45 K48 Y112 A113 T137 Y175 I176 R261 G300 D301 D307 L308 T309
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) I37 C41 C46 K49 Y176 E180 A436 H438 E443
Catalytic site (residue number reindexed from 1) I36 C40 C45 K48 Y175 E179 A435 H437 E442
Enzyme Commision number 1.8.1.7'
'3.3.1.1
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6b4o, PDBe:6b4o, PDBj:6b4o
PDBsum6b4o
PubMed
UniProtQ82Z09

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