Structure of PDB 2qdx Chain A Binding Site BS01

Receptor Information
>2qdx Chain A (length=257) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNLYTERVLSVHHWNDTLFSFKTTRNPGLRFKTGQFVMIGLEVDGRPLMR
AYSIASPNYEEHLEFFSIKVPDGPLTSRLQHLKEGDELMVSRKPTGTLVH
DDLLPGKHLYLLSTGTGMAPFLSVIQDPETYERYEKVILVHGVRWVSELA
YADFITKVLPEHEYFGDQVKEKLIYYPLVTREPFRNQGRQTDLMRSGKLF
EDIGLPPMNPQDDRAMICGSPSMLEETSAVLDSFGLKISPRMGEPGDYLI
ERAFVEK
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 chain2qdx Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qdx Biochemical and Structural Characterization of Pseudomonas aeruginosa Bfd and FPR: Ferredoxin NADP(+) Reductase and Not Ferredoxin Is the Redox Partner of Heme Oxygenase under Iron-Starvation Conditions
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F37 R51 A52 Y53 S54 S68 I69 G74 P75 L76 T77 T117 R253 A254 F255 V256 E257 K258
Binding residue
(residue number reindexed from 1)		F36 R50 A51 Y52 S53 S67 I68 G73 P74 L75 T76 T116 R252 A253 F254 V255 E256 K257
Annotation score2
Enzymatic activity
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004324 ferredoxin-NADP+ reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0034599 cellular response to oxidative stress
GO:0042167 heme catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qdx, PDBe:2qdx, PDBj:2qdx
PDBsum2qdx
PubMed17915950
UniProtQ9HYK7

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