Structure of PDB 1efp Chain C Binding Site BS01

Receptor Information
>1efp Chain C (length=307) Species: 266 (Paracoccus denitrificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVLLLGEVTNGALNRDATAKAVAAVKALGDVTVLCAGASAKAAAEEAAKI
AGVAKVLVAEDALYGHRLAEPTAALIVGLAGDYSHIAAPATTDAKNVMPR
VAALLDVMVLSDVSAILDADTFERPIYAGNAIQVVKSKDAKKVFTIRTAS
FDAAGEGGTAPVTETAAAADPGLSSWVADEVAESDRPELTSARRVVSGGR
GLGSKESFAIIEELADKLGAAVGASRAAVDSGYAPNDWQVGQTGKVVAPE
LYVAVGISGAIQHLAGMKDSKVIVAINKDEEAPIFQIADYGLVGDLFSVV
PELTGKL
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 chain1efp Chain C Residue 399 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1efp Crystal structure of Paracoccus denitrificans electron transfer flavoprotein: structural and electrostatic analysis of a conserved flavin binding domain.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G200 R201 G202 S226 R227 A228 Q240 V241 G242 T244 G257 I258 S259 A261 Q263 H264 N278 K279 D296 L297 F298
Binding residue
(residue number reindexed from 1)		G199 R200 G201 S225 R226 A227 Q239 V240 G241 T243 G256 I257 S258 A260 Q262 H263 N277 K278 D295 L296 F297
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase

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Molecular Function
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Biological Process
External links
PDB RCSB:1efp, PDBe:1efp, PDBj:1efp
PDBsum1efp
PubMed10026281
UniProtP38974|ETFA_PARDE Electron transfer flavoprotein subunit alpha (Gene Name=etfA)

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