Structure of PDB 5ode Chain A Binding Site BS01

Receptor Information
>5ode Chain A (length=324) Species: 33072 (Gloeobacter violaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMILKRHFDEKQAQLYDVIIAGGGAGGLSAAVYLARYNLKVLVIEKGR
GRSFWMQDLWNYVPRVVSGKELIEGGKEMALHYGADWLNGFVEAVTDTGE
EFQVRVKYRFKNSDYPVFRAKYLIAATGLMDVLPQLENMQNVYEYAGYNL
HVCLICDGYEMTNRRAALIAGSEKAINTAFVLNWFTPYITVLTLGAYPVG
DEMRAKLADHGYPLIEKPIARFLGKDHVMDGIEFADGTSIKVDTGLISMG
SIRHDGYLLDLLTDGGDIVTEYDCRTSHPRVFALGDLKKGLNQVSIAVAD
GTLAATAIWKEIRRASAPRKWTAP
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 chain5ode Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ode Unprecedented pathway of reducing equivalents in a diflavin-linked disulfide oxidoreductase.
Resolution2.196 Å
Binding residue
(original residue number in PDB)		G22 G24 A25 G26 I44 E45 K46 G47 G49 R50 S51 M54 L57 N59 F89 V90 T125 V150 C154 H252 D286 N292 Q293 V294
Binding residue
(residue number reindexed from 1)		G24 G26 A27 G28 I46 E47 K48 G49 G51 R52 S53 M56 L59 N61 F91 V92 T127 V152 C156 H254 D286 N292 Q293 V294
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C151 C154 D155
Catalytic site (residue number reindexed from 1) C153 C156 D157
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ode, PDBe:5ode, PDBj:5ode
PDBsum5ode
PubMed29133410
UniProtQ7NCP4

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