Structure of PDB 4l2i Chain A Binding Site BS02
Receptor Information
>4l2i Chain A (length=338) Species:
591001
(Acidaminococcus fermentans DSM 20731) [
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NTKGLKTGNEKDLWVYVEHYKGEPVHVVYELLGECRKLADKCNQKLAAVL
ITDDAKDVPSKLIARGADLVYVCQDPAFKYYSTDEYTNAFCEMIDEYQPS
SVFIGATNDGRDLGPRIAARVNTGLCADCTILDAEEDGLIEWTRPAAGGN
IMATILCKEHRPQMGTVRPKTFKAMEPDASRTGEVINYTLKNHVDDRVTC
IRREEVVSEGEMAIDDAPFVCSGGRGMKAKENFSLLYDLAHALGGAVGGS
RAAVDEGFIEHPRQVGQSGKTVTPKIYFACGISGSVQHKAGMSKSDTIVC
INKDPDAPMFEISKYGIVGDALKILPLLTAKIKAFKES
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
4l2i Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
4l2i
Studies on the Mechanism of Electron Bifurcation Catalyzed by Electron Transferring Flavoprotein (Etf) and Butyryl-CoA Dehydrogenase (Bcd) of Acidaminococcus fermentans.
Resolution
1.45 Å
Binding residue
(original residue number in PDB)
L127 R146 I157
Binding residue
(residue number reindexed from 1)
L125 R144 I155
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0009055
electron transfer activity
GO:0050660
flavin adenine dinucleotide binding
Biological Process
GO:0033539
fatty acid beta-oxidation using acyl-CoA dehydrogenase
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:4l2i
,
PDBe:4l2i
,
PDBj:4l2i
PDBsum
4l2i
PubMed
24379410
UniProt
D2RIQ3
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