Structure of PDB 4kpu Chain A Binding Site BS01

Receptor Information
>4kpu Chain A (length=338) Species: 591001 (Acidaminococcus fermentans DSM 20731) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTKGLKTGNEKDLWVYVEHYKGEPVHVVYELLGECRKLADKCNQKLAAVL
ITDDAKDVPSKLIARGADLVYVCQDPAFKYYSTDEYTNAFCEMIDEYQPS
SVFIGATNDGRDLGPRIAARVNTGLCADCTILDAEEDGLIEWTRPAAGGN
IMATILCKEHRPQMGTVRPKTFKAMEPDASRTGEVINYTLKNHVDDRVTC
IRREEVVSEGEMAIDDAPFVCSGGRGMKAKENFSLLYDLAHALGGAVGGS
RAAVDEGFIEHPRQVGQSGKTVTPKIYFACGISGSVQHKAGMSKSDTIVC
INKDPDAPMFEISKYGIVGDALKILPLLTAKIKAFKES
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4kpu Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kpu Studies on the Mechanism of Electron Bifurcation Catalyzed by Electron Transferring Flavoprotein (Etf) and Butyryl-CoA Dehydrogenase (Bcd) of Acidaminococcus fermentans.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G226 R227 G228 S252 R253 A254 Q266 V267 G268 Q269 S270 G283 I284 S285 S287 Q289 H290 N304 K305 D322 A323
Binding residue
(residue number reindexed from 1)		G224 R225 G226 S250 R251 A252 Q264 V265 G266 Q267 S268 G281 I282 S283 S285 Q287 H288 N302 K303 D320 A321
Annotation score4
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
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Biological Process
External links
PDB RCSB:4kpu, PDBe:4kpu, PDBj:4kpu
PDBsum4kpu
PubMed24379410
UniProtD2RIQ3

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