Structure of PDB 5ode Chain B Binding Site BS01

Receptor Information
>5ode Chain B (length=322) Species: 33072 (Gloeobacter violaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMILKRHFDEKQAQLYDVIIAGGGAGGLSAAVYLARYNLKVLVIEKGRG
RSFWMQDLWNYVPRVVSGKELIEGGKEMALHYGADWLNGFVEAVTDTGEE
FQVRVKYRFKNSDYPVFRAKYLIAATGLMDVLPQLENMQNVYEYAGYNLH
VCLICDGYEMTNRRAALIAGSEKAINTAFVLNWFTPYITVLTLGAYPVGD
EMRAKLADHGYPLIEKPIARFLGKDHVMDGIEFADGTSIKVDTGLISMGS
IRHDGYLKNLDLTDGDIVTEYDCRTSHPRVFALGDLKKGLNQVSIAVADG
TLAATAIWKEIRRASAPRKWTA
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 B 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 I44 E45 K46 R50 S51 M54 L57 N59 F89 V90 A124 T125 V150 C154 H252 G285 D286 N292 Q293 V294
Binding residue
(residue number reindexed from 1)		G23 G25 A26 I45 E46 K47 R51 S52 M55 L58 N60 F90 V91 A125 T126 V151 C155 H253 G284 D285 N291 Q292 V293
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C151 C154 D155
Catalytic site (residue number reindexed from 1) C152 C155 D156
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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