Structure of PDB 2zbw Chain A Binding Site BS01

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 A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 D55 R87 A88 A116 A117 G118 G120 A121 F122 G286 D287 I298
Binding residue
(residue number reindexed from 1)		V9 G10 G12 P13 T14 V32 D33 P34 G40 Q41 L42 Y46 D53 R85 A86 A114 A115 G116 G118 A119 F120 G284 D285 I296
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)

[Back to BioLiP]