Structure of PDB 6rra Chain A Binding Site BS02

Receptor Information
>6rra Chain A (length=257) Species: 444178 (Brucella ovis ATCC 25840) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSNFNQETVTDIHHWTDTLFSFRTTRDPGFRFQSGQFIMMGLEVNGKPLT
RAYSIASSLYEDGLEFFSIKVPNGPLTSKLQHLKKGDQIIVSKKPVGTLL
YDNLKPGKHLWLLSTGTGLAPFLSIIRDLEVYERFEKVILVHGVRQVAEL
AYTDFISNELPQDEFLGEMVKNQLIYYPTVTREPYKTRGRLTDLIRSGQL
FKDVGLPEFNHEDDRMMLCGSPEMLAETKQILEERGFTEGSQSEPGEFVI
EKAFVEK
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6rra Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6rra Towards the competent conformation for catalysis in the ferredoxin-NADP+reductase from the Brucella ovis pathogen.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V145 R146 T182 R183 R191 T193 S222 P223 E224 M225 F255 E257
Binding residue
(residue number reindexed from 1)		V144 R145 T181 R182 R190 T192 S221 P222 E223 M224 F254 E256
Annotation score4
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:6rra, PDBe:6rra, PDBj:6rra
PDBsum6rra
PubMed31394095
UniProtA0A0H3ASL8

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