Structure of PDB 2zbw Chain B Binding Site BS01

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 A Residue 1002 [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 E329
Binding residue
(residue number reindexed from 1)		H325 S326 S327 E328
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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