Structure of PDB 4fk1 Chain B Binding Site BS01

Receptor Information
>4fk1 Chain B (length=298) Species: 261594 (Bacillus anthracis str. 'Ames Ancestor') [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDCAVIGAGPAGLNASLVLGRARKQIALFDNNTNRNRVTQNSHGFITRDG
IKPEEFKEIGLNEVMKYPSVHYYEKTVVMITKQSTGLFEIVTKDHTKYLA
ERVLLATGMQEEFPSIPNVREYYGKSLFSCPYCDGWELKDQPLIIISENE
DHTLHMTKLVYNWSTDLVIATNGNELSQTIMDELSNKNIPVITESIRTLQ
GEGGYLKKVEFHSGLRIERAGGFIVPTFFRPNQFIEQLGCELQSNGTFVI
DDFGRTSEKNIYLAGETTTQGPSSLIIAASQGNKAAIAINSDITDERF
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 chain4fk1 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fk1 Crystal Structure of Putative Thioredoxin Reductase TrxB from Bacillus anthracis
Resolution2.404 Å
Binding residue
(original residue number in PDB)		G10 G12 P13 A14 D33 N34 T36 N37 R38 N39 T42 S45 H46 V80 T110 G111 Y126 C136 N235 F237 G268 E269 S277 L278
Binding residue
(residue number reindexed from 1)		G7 G9 P10 A11 D30 N31 T33 N34 R35 N36 T39 S42 H43 V77 T107 G108 Y123 C133 N232 F234 G265 E266 S274 L275
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4fk1, PDBe:4fk1, PDBj:4fk1
PDBsum4fk1
PubMed
UniProtA0A6L8PLA6

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