Structure of PDB 6rr3 Chain A Binding Site BS01

Receptor Information
>6rr3 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 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 chain6rr3 Chain A Residue 301 [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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PDB6rr3 Towards the competent conformation for catalysis in the ferredoxin-NADP+reductase from the Brucella ovis pathogen.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		F38 R52 A53 Y54 S55 F68 S69 I70 G75 P76 L77 T78 T118 E252 K253 A254 F255 E257 K258
Binding residue
(residue number reindexed from 1)		F37 R51 A52 Y53 S54 F67 S68 I69 G74 P75 L76 T77 T117 E251 K252 A253 F254 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:6rr3, PDBe:6rr3, PDBj:6rr3
PDBsum6rr3
PubMed31394095
UniProtA0A0H3ASL8

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