Structure of PDB 2q7v Chain A Binding Site BS01

Receptor Information
>2q7v Chain A (length=313) Species: 1299 (Deinococcus radiodurans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAPTAHDYDVVIIGGGPAGLTAAIYTGRAQLSTLILEKGMPGGQIAWSEE
VENFPGFPEPIAGMELAQRMHQQAEKFGAKVEMDEVQGVQHDATSHPYPF
TVRGYNGEYRAKAVILATGADPRKLGIPGEDNFWGKGVSTCATCDGFFYK
GKKVVVIGGGDAAVEEGMFLTKFADEVTVIHRRDTLRANKVAQARAFANP
KMKFIWDTAVEEIQGADSVSGVKLRNLKTGEVSELATDGVFIFIGHVPNT
AFVKDTVSLRDDGYVDVRDEIYTNIPMLFAAGDVSDYIYRQLATSVGAGT
RAAMMTERQLAAL
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 chain2q7v Chain A Residue 348 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q7v Thioredoxin system from Deinococcus radiodurans.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G17 P18 A19 E38 K39 G44 Q45 I46 N54 E86 V87 T119 G120 C145 G283 D284 Q292 L293 S296
Binding residue
(residue number reindexed from 1)		G16 P17 A18 E37 K38 G43 Q44 I45 N53 E85 V86 T118 G119 C144 G282 D283 Q291 L292 S295
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) P42 I46 E51 C142 C145 D146
Catalytic site (residue number reindexed from 1) P41 I45 E50 C141 C144 D145
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:2q7v, PDBe:2q7v, PDBj:2q7v
PDBsum2q7v
PubMed19933368
UniProtQ9RSY7

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