Structure of PDB 2zbw Chain B Binding Site BS02

Receptor Information
>2zbw Chain B (length=334) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADHTDVLIVGAGPTGLFAGFYVGMRGLSFRFVDPLPEPGGQLTALYPEK
YIYDVAGFPKVYAKDLVKGLVEQVAPFNPVYSLGERAETLEREGDLFKVT
TSQGNAYTAKAVIIAAGVGAFEPRRIGAPGEREFEGRGVYYAVKSKAEFQ
GKRVLIVGGGDSAVDWALNLLDTARRITLIHRRPQFRAHEASVKELMKAH
EEGRLEVLTPYELRRVEGDERVRWAVVFHNQTQEELALEVDAVLILAGYI
TKLGPLANWGLALEKNKIKVDTTMATSIPGVYACGDIVTYPGKLPLIVLG
FGEAAIAANHAAAYANPALKVNPGHSSEKAAPGT
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 chain2zbw Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zbw Crystal structure of thioredoxin reductase-like protein from Thermus thermophilus HB8
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V11 G12 G14 P15 T16 V34 D35 P36 G42 Q43 L44 Y48 I53 D55 R87 A88 A116 A117 G118 G120 A121 F122 D287 P296 L297 I298
Binding residue
(residue number reindexed from 1)		V10 G11 G13 P14 T15 V33 D34 P35 G41 Q42 L43 Y47 I52 D54 R86 A87 A115 A116 G117 G119 A120 F121 D286 P295 L296 I297
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) P40 L44 L47 K145 S146
Catalytic site (residue number reindexed from 1) P39 L43 L46 K144 S145
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0004324 ferredoxin-NADP+ reductase activity
GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2zbw, PDBe:2zbw, PDBj:2zbw
PDBsum2zbw
PubMed
UniProtQ5SL28|FENR_THET8 Ferredoxin--NADP reductase (Gene Name=TTHA0465)

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