Structure of PDB 7aaw Chain A Binding Site BS01

Receptor Information
>7aaw Chain A (length=315) Species: 226900 (Bacillus cereus ATCC 14579) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSEEKIYDVVIIGAGPAGMTAAVYTSRANLSTLMLERGIPGGQMANTEDV
ENYPGYESILGPDLSNKMFEHAKKFGAEYAYGDVKEVIDGKEYKTIIAGK
KEYKARAIIVASGAEYKKIGVPGETELGGRGVSYCAVCDGAFFKGKELIV
IGGGDSAVEEGVFLTRFASKVTIVHRRDTLRAQKILQDRAFQNEKVDFIW
NHTIKEINEASGKVGSVTLVDVNSGEEKEVKTDGVFVYIGMLPLSKPFVE
LGITNENGYLETNERMETKIPGIFAAGDVREKMLRQIVTATGDGSIAAQS
AQHYVEELLEELKTV
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 chain7aaw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7aaw Thioredoxin reductase from Bacillus cereus exhibits distinct reduction and NADPH-binding properties.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G16 G18 P19 A20 E39 R40 G45 Q46 T50 N55 G85 V87 A114 S115 G116 C141 G280 D281 Q289 I290
Binding residue
(residue number reindexed from 1)		G13 G15 P16 A17 E36 R37 G42 Q43 T47 N52 G82 V84 A111 S112 G113 C138 G277 D278 Q286 I287
Annotation score2
Enzymatic activity
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019430 removal of superoxide radicals
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7aaw, PDBe:7aaw, PDBj:7aaw
PDBsum7aaw
PubMed34492167
UniProtQ815J1

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