Structure of PDB 1gaq Chain C Binding Site BS01
Receptor Information
>1gaq Chain C (length=296) Species:
4577
(Zea mays) [
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ESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKI
PYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRL
IYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIML
ATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGK
MKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTY
VYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY
Ligand information
Ligand ID
FAD
InChI
InChI=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
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=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 1.5.0
Cc1cc2c(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 1.5.0
Cc1cc2c(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 3.341
Cc1cc2N=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 10.04
O=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
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
1gaq Chain C Residue 321 [
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Receptor-Ligand Complex Structure
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PDB
1gaq
Structure of the electron transfer complex between ferredoxin and ferredoxin-NADP(+) reductase.
Resolution
2.59 Å
Binding residue
(original residue number in PDB)
R93 L94 Y95 S96 C114 L118 Y120 G130 V131 C132 S133 T172 E312 Y314
Binding residue
(residue number reindexed from 1)
R75 L76 Y77 S78 C96 L100 Y102 G112 V113 C114 S115 T154 E294 Y296
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
Y95 S96 C272 E312 Y314
Catalytic site (residue number reindexed from 1)
Y77 S78 C254 E294 Y296
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:1gaq
,
PDBe:1gaq
,
PDBj:1gaq
PDBsum
1gaq
PubMed
11175898
UniProt
Q9SLP6
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