Structure of PDB 1qfy Chain B Binding Site BS02
Receptor Information
>1qfy Chain B (length=295) Species:
3888
(Pisum sativum) [
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SKKQDENIVVNKFKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGEVP
YREGQSIGIVPDGIDKNGKPHKLRLYSIASSAIGDFGDSKTVSLCVKRLV
YTNDAGEVVKGVCSNFLCDLKPGSEVKITGPVGKEMLMPKDPNATVIMLG
TGTGIAPFRSFLWKMFFEKHEDYQFNGLAWLFLGVPTSSSLLYKEEFEKM
KEKAPENFRLDFAVSREQVNDKGEKMYIQTRMAQYAEELWELLKKDNTFV
YMCGLKGMEKGIDDIMVSLAAKDGIDWIEYKRTLKKAEQWNVEVS
Ligand information
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
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
1qfy Chain B Residue 810 [
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Receptor-Ligand Complex Structure
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PDB
1qfy
A productive NADP+ binding mode of ferredoxin-NADP + reductase revealed by protein engineering and crystallographic studies.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
S590 K610 T664 G665 T666 G667 G697 V698 P699 S728 R729 Y740 Q742 C766 G767 L768 G770 M771 E806 S808
Binding residue
(residue number reindexed from 1)
S77 K97 T151 G152 T153 G154 G184 V185 P186 S215 R216 Y227 Q229 C253 G254 L255 G257 M258 E293 S295
Annotation score
4
Binding affinity
MOAD
: Kd<0.2uM
Enzymatic activity
Catalytic site (original residue number in PDB)
Y589 S590 C766 E806 S808
Catalytic site (residue number reindexed from 1)
Y76 S77 C253 E293 S295
Enzyme Commision number
1.18.1.2
: ferredoxin--NADP(+) reductase.
Gene Ontology
Molecular Function
GO:0016491
oxidoreductase activity
View graph for
Molecular Function
External links
PDB
RCSB:1qfy
,
PDBe:1qfy
,
PDBj:1qfy
PDBsum
1qfy
PubMed
10467097
UniProt
P10933
|FENR1_PEA Ferredoxin--NADP reductase, leaf isozyme, chloroplastic (Gene Name=PETH)
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