Structure of PDB 2zbw Chain A Binding Site BS02

Receptor Information
>2zbw Chain A (length=333) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADHTDVLIVGAGPTGLFAGFYVGMRGLSFRFVDPLPEPGGQLTALYPEKY
IYDVAGFPKVYAKDLVKGLVEQVAPFNPVYSLGERAETLEREGDLFKVTT
SQGNAYTAKAVIIAAGVGAFEPRRIGAPGEREFEGRGVYYAVKSKAEFQG
KRVLIVGGGDSAVDWALNLLDTARRITLIHRRPQFRAHEASVKELMKAHE
EGRLEVLTPYELRRVEGDERVRWAVVFHNQTQEELALEVDAVLILAGYIT
KLGPLANWGLALEKNKIKVDTTMATSIPGVYACGDIVTYPGKLPLIVLGF
GEAAIAANHAAAYANPALKVNPGHSSEKAAPGT
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)		H326 S327 S328
Binding residue
(residue number reindexed from 1)		H324 S325 S326
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) P40 L44 L47 K145 S146
Catalytic site (residue number reindexed from 1) P38 L42 L45 K143 S144
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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