BioLiP

Receptor Information

>3lzw Chain A (length=329) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALY
PEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGV
FKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQ
KFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLH
ASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVS
SLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGF
GEAPTAVNNAKAYMDPKARVQPLHSTSLF

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

3lzw Chain A Residue 2000 [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	3lzw Crystal structure analysis of Bacillus subtilis ferredoxin-NADP(+) oxidoreductase and the structural basis for its substrate selectivity
Resolution	1.8 Å
Binding residue (original residue number in PDB)	A48 L49 E52 G162 G163 D164 S165 D168 H184 R185 R186 R190 H192 Y246 G247
Binding residue (residue number reindexed from 1)	A48 L49 E52 G162 G163 D164 S165 D168 H184 R185 R186 R190 H192 Y246 G247
Annotation score	4
Binding affinity	MOAD: Kd=14uM

Catalytic site (original residue number in PDB)	D147 D148
Catalytic site (residue number reindexed from 1)	D147 D148
Enzyme Commision number	1.18.1.2: ferredoxin--NADP(+) reductase.

	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

PDB	RCSB:3lzw, PDBe:3lzw, PDBj:3lzw
PDBsum	3lzw
PubMed	20878669
UniProt	O05268\|FENR2_BACSU Ferredoxin--NADP reductase 2 (Gene Name=yumC)

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Structure of PDB 3lzw Chain A Binding Site BS02