Structure of PDB 5n0j Chain B Binding Site BS02

Receptor Information
>5n0j Chain B (length=323) Species: 33072 (Gloeobacter violaceus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEKQAQLYDVIIAGGGAGGLSAAVYLARYNLKVLVIEKGRGRSFWMQDLW
NYVPRVVSGKELIEGGKEMALHYGADWLNGFVEAVTDTGEEFQVRVKYRF
KNSDYPVFRAKYLIAATGLMDVLPQLENMQNVYEYAGYNLHVCLICDGYE
MTNRRAALIAGSEKAINTAFVLNWFTPYITVLTLGAYPVGDEMRAKLADH
GYPLIEKPIARFLGKDHVMDGIEFADGTSIKVDTGLISMGSIRHDGYLKN
LDLLTDGGDIVTEYDCRTSHPRVFALGDLKKGLNQVSIAVADGTLAATAI
WKEIRRASAPRKWTAPLQEAAAR
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 B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		K49 R51 W56 F92 R110 F111 D132 L134 Y144
Binding residue
(residue number reindexed from 1)		K38 R40 W45 F81 R99 F100 D121 L123 Y133
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C154 C157 D158
Catalytic site (residue number reindexed from 1) C143 C146 D147
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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