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Receptor Information

>2xnj Chain B (length=250) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRA
YSYVNSPDNPDLEFYLVTVVYTNDAGEVVKGKLSPRLAALKPGDEVQVVS
EAAGFFVLDEVPHCETLWMLATGTAIGPYLSILRLGKDLDRFKNLVLVHA
ARYAADLSYLPLMQELEKRYEGKLRIQTVVSRETAAGSLTGRIPALIESG
ELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHGHMTAEHY

Ligand ID

NAP

InChI

InChI=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

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

2xnj Chain B Residue 1258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2xnj Swapping Fad Binding Motifs between Plastidic and Bacterial Ferredoxin-Nadp(H) Reductases.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	A18 L19 V68 T69 V70 V71 T123 A152 R153 D157 S182 R183 R193 P195 N223 Q225 M226 D229
Binding residue (residue number reindexed from 1)	A17 L18 V67 T68 V69 V70 T122 A151 R152 D156 S181 R182 R192 P194 N222 Q224 M225 D228
Annotation score	4
Binding affinity	MOAD: Kd=7.5uM

Catalytic site (original residue number in PDB)	F36 Y52 S53 C221 E254 Y256
Catalytic site (residue number reindexed from 1)	F35 Y51 S52 C220 E248 Y250
Enzyme Commision number	1.18.1.2: ferredoxin--NADP(+) reductase. 1.19.1.1: flavodoxin--NADP(+) reductase.

	Molecular Function
GO:0004324	ferredoxin-NADP+ reductase activity
GO:0016491	oxidoreductase activity

PDB	RCSB:2xnj, PDBe:2xnj, PDBj:2xnj
PDBsum	2xnj
PubMed	21306142
UniProt	P28861\|FENR_ECOLI Flavodoxin/ferredoxin--NADP reductase (Gene Name=fpr)

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Structure of PDB 2xnj Chain B Binding Site BS02