Structure of PDB 1cl0 Chain A Binding Site BS01

Receptor Information
>1cl0 Chain A (length=316) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTKHSKLLILGSGPAGYTAAVYAARANLQPVLITGMEKGGQLTTTTEVE
NWPGDPNDLTGPLLMERMHEHATKFETEIIFDHINKVDLQNRPFRLNGDN
GEYTCDALIIATGASARYLGLPSEEAFKGRGVSACATCDGFFYRNQKVAV
IGGGNTAVEEALYLSNIASEVHLIHRRDGFRAEKILIKRLMDKVENGNII
LHTNRTLEEVTGDQMGVTGVRLRDTQNSDNIESLDVAGLFVAIGHSPNTA
IFEGQLELENGYIKVQSGIHGNATQTSIPGVFAAGDVMDHIYRQAITSAG
TGCMAALDAERYLDGL
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 chain1cl0 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cl0 Crystal structure of reduced thioredoxin reductase from Escherichia coli: structural flexibility in the isoalloxazine ring of the flavin adenine dinucleotide cofactor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G12 S13 G14 P15 A16 T35 G36 E38 G41 Q42 L43 T46 V49 N51 H83 I84 A111 T112 G113 A134 C138 G285 D286 R293 A295 S298 L316
Binding residue
(residue number reindexed from 1)		G12 S13 G14 P15 A16 T35 G36 E38 G41 Q42 L43 T46 V49 N51 H83 I84 A111 T112 G113 A134 C138 G285 D286 R293 A295 S298 L316
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C135 C138 D139
Catalytic site (residue number reindexed from 1) C135 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
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Cellular Component
External links
PDB RCSB:1cl0, PDBe:1cl0, PDBj:1cl0
PDBsum1cl0
PubMed10595539
UniProtP0A9P4|TRXB_ECOLI Thioredoxin reductase (Gene Name=trxB)

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