Structure of PDB 2whd Chain B Binding Site BS01

Receptor Information
>2whd Chain B (length=319) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAAPLRTRVCIIGSGPAAHTAAIYAARAELKPVLFEGWMANDIAAGGQLT
TTTDVENFPGFPTGIMGIDLMDNCRAQSVRFGTNILSETVTEVDFSARPF
RVTSDSTTVLADTVVVATGAVARRLYFSGSDTYWNRGISACAVCDGAAPI
FRNKPIAVIGGGDSAMEEGNFLTKYGSQVYIIHRRNTFRASKIMQARALS
NPKIQVVWDSEVVEAYGGAGGGPLAGVKVKNLVTGEVSDLQVSGLFFAIG
HEPATKFLNGQLELHADGYVATKPGSTHTSVEGVFAAGDVQDKKYRQAIT
AAGSGCMAALDAEHYLQEV
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 chain2whd Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2whd Structure of Hordeum Vulgare Nadph-Dependent Thioredoxin Reductase 2. Unwinding the Reaction Mechanism.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G17 S18 G19 P20 A21 G41 A44 G51 Q52 L53 T56 N61 T93 V94 T122 G123 C148 G292 D293 R300 Q301 A302
Binding residue
(residue number reindexed from 1)		G13 S14 G15 P16 A17 G37 A40 G47 Q48 L49 T52 N57 T89 V90 T118 G119 C144 G288 D289 R296 Q297 A298
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C145 C148 D149
Catalytic site (residue number reindexed from 1) 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
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:2whd, PDBe:2whd, PDBj:2whd
PDBsum2whd
PubMed19690371
UniProtA9LN30

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