Structure of PDB 1f6m Chain A Binding Site BS02

Receptor Information
>1f6m Chain A (length=320) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTKHSKLLILGSGPAGYTAAVYAARANLQPVLITGMEKGGQLTTTTEVE
NWPGDPNDLTGPLLMERMHEHATKFETEIIFDHINKVDLQNRPFRLNGDN
GEYTCDALIIATGASARYLGLPSEEAFKGRGVSASATCDGFFYRNQKVAV
IGGGNTAVEEALYLSNIASEVHLIHRRDGFRAEKILIKRLMDKVENGNII
LHTNRTLEEVTGDQMGVTGVRLRDTQNSDNIESLDVAGLFVAIGHSPNTA
IFEGQLELENGYIKVQSGIHGNATQTSIPGVFAAGDVMDHIYRQAITSAG
TGCMAALDAERYLDGLADAK
Ligand information
Ligand ID3AA
InChIInChI=1S/C20H28N7O16P3/c21-9-2-1-3-26(4-9)19-15(30)13(28)10(40-19)5-38-45(34,35)43-46(36,37)39-6-11-14(29)16(42-44(31,32)33)20(41-11)27-8-25-12-17(22)23-7-24-18(12)27/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6,21H2,(H5-,22,23,24,31,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeyJRGQEVHOKKZPIX-HISDBWNOSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.5c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N
CACTVS 3.385Nc1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
FormulaC20 H29 N7 O16 P3
Name3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE;
ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
ChEMBL
DrugBank
ZINCZINC000058638392
PDB chain1f6m Chain A Residue 1501 [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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PDB1f6m Twists in catalysis: alternating conformations of Escherichia coli thioredoxin reductase.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		L119 G153 G154 N155 T156 E159 H175 R176 R177 R181 I243 G244 H245 R293 Q294
Binding residue
(residue number reindexed from 1)		L119 G153 G154 N155 T156 E159 H175 R176 R177 R181 I243 G244 H245 R293 Q294
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S135 C138 D139
Catalytic site (residue number reindexed from 1) S135 C138 D139
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0019430 removal of superoxide radicals
GO:0045454 cell redox homeostasis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:1902515 thioredoxin-disulfide reductase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1f6m, PDBe:1f6m, PDBj:1f6m
PDBsum1f6m
PubMed10947986
UniProtP0A9P4|TRXB_ECOLI Thioredoxin reductase (Gene Name=trxB)

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