Structure of PDB 5n0j Chain A Binding Site BS01

Receptor Information
>5n0j Chain A (length=300) Species: 33072 (Gloeobacter violaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAQLYDVIIAGGGAGGLSAAVYLARYNLKVLVIEKGRGRSFWMQDLWNYV
PRVVSGKELIEGGKEMALHYGADWLNGFVEAVTDTGEEFQVRVKYRFYPV
FRAKYLIAATGLMDVLPQLENMQNVYEYAGYNLHVCLICDGYEMTNRRAA
LIAGSEKAINTAFVLNWFTPYITVLTLGAYPVGDEMRAKLADHGYPLIEK
PIARFLGKDHVMDGIEFADGTSIKVDTGLISMGSIRHDGYLKNLDLLTDG
GDIVTEYDCRTSHPRVFALGDLKKGLNQVSIAVADGTLAATAIWKEIRRA
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 chain5n0j Chain A Residue 401 [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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PDB5n0j Unprecedented pathway of reducing equivalents in a diflavin-linked disulfide oxidoreductase.
Resolution1.949 Å
Binding residue
(original residue number in PDB)		G27 A28 E48 K49 G52 R53 S54 M57 L60 N62 V93 A127 T128 V153 C157 D289 Q296 V297
Binding residue
(residue number reindexed from 1)		G13 A14 E34 K35 G38 R39 S40 M43 L46 N48 V79 A109 T110 V135 C139 D271 Q278 V279
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C154 C157 D158
Catalytic site (residue number reindexed from 1) C136 C139 D140
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:5n0j, PDBe:5n0j, PDBj:5n0j
PDBsum5n0j
PubMed29133410
UniProtQ7NCP4

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