Structure of PDB 6xtf Chain B Binding Site BS01

Receptor Information
>6xtf Chain B (length=315) Species: 251221 (Gloeobacter violaceus PCC 7421) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFDFDVVIVGGGPAGCTCALYTARSELKTVILDKNPAAGALAITHKIANY
PGVPGEMSGDHLLEVMRDQAVEFGTVYRRAQVYGLDLSEPVKKVYTPEGI
FTGRALVLATGAMGRIASIPGEAEYLGRGVSYCATCDGAFYRNREVVVVG
LNPEAVEEAQVLTKFASTVHWITPKDPHTLDGHADELLAHPSVKLWEKTR
LIRIKGEEAGVTAVEVRHPGESDSQELLAEGVFVYLQGSKPITDFVAGQV
EMKPDGGVWVDEMMQTSVPGVWGIGDIRNTPFKQAVVAAGDGCIAAMAID
RFLNSRKAIKPDWAH
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 chain6xtf Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xtf Unexpected diversity of ferredoxin-dependent thioredoxin reductases in cyanobacteria.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		G12 G14 P15 A16 L34 D35 K36 N37 G41 A42 L43 T46 I49 N51 V84 T112 G277 D278 K285 Q286 A287
Binding residue
(residue number reindexed from 1)		G10 G12 P13 A14 L32 D33 K34 N35 G39 A40 L41 T44 I47 N49 V82 T110 G275 D276 K283 Q284 A285
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
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:6xtf, PDBe:6xtf, PDBj:6xtf
PDBsum6xtf
PubMed33599267
UniProtQ7NMP6

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