Structure of PDB 5u63 Chain B Binding Site BS01

Receptor Information
>5u63 Chain B (length=319) Species: 71421 (Haemophilus influenzae Rd KW20) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMSDIKHAKLLILGSGPAGYTAAIYAARANLKPVLVTGLQQGGQLTTT
DEIENWPGDFEMTTGSGLMQRMLQHAEKFETEIVFDHINRVDLSSRPFKL
FGDVQNFTCDALIIATGASARYIGLPSEENYKGRGVSACATCDGFFYRNK
PVGVIGGGNTAVEEALYLANIASTVHLIHRRDSFRAEKILIDRLYKKVEE
GKIVLHTDRTLDEVLGDNMGVTGLRLANTKTGEKEELKLDGLFVAIGHSP
NTEIFQGQLELNNGYIVVKSGLDGNATATSVEGVFAAGDVMDHNYRQAIT
SAGTGCMAALDAERYLDAQ
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 chain5u63 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u63 Crystal structure of putative thioredoxin reductase from Haemophilus influenzae
Resolution1.99 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 P16 A17 T36 G37 Q39 G42 Q43 L44 T47 N52 H84 I85 A112 T113 G114 H245 G285 D286 R293 Q294 A295 S298
Binding residue
(residue number reindexed from 1)		G16 S17 G18 P19 A20 T39 G40 Q42 G45 Q46 L47 T50 N55 H87 I88 A115 T116 G117 H248 G288 D289 R296 Q297 A298 S301
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C136 C139 D140
Catalytic site (residue number reindexed from 1) C139 C142 D143
Enzyme Commision number 1.8.1.9: thioredoxin-disulfide reductase.
Gene Ontology
Molecular Function
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:5u63, PDBe:5u63, PDBj:5u63
PDBsum5u63
PubMed
UniProtP43788|TRXB_HAEIN Thioredoxin reductase (Gene Name=trxB)

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