Structure of PDB 6fah Chain E Binding Site BS01

Receptor Information
>6fah Chain E (length=393) Species: 931626 (Acetobacterium woodii DSM 1030) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVIEEKCIGCSKCQKSCPFDAITIENKIAVIGDACTNCGTCIDVCPTEAI
LQEGTEKIVRDLSMYKGVWVFAEQREGKIMPVVFELLGEGKKLANEIGTE
LCAILCGSNVAELTDELFAYGADKVYLADAPELEKYTTDGYSKIINEAIG
LYKPEIVLYGATHIGRDLAPCLAVKVNTGLTADCTKLEIDPDDKKIRQTR
PAFGGNLMATIVCPGSRPQMSTVRPGVMDKAAYDPSQKGEVIKLDATFNE
GDIRTKVLEIVKTTTDNISISDADFIVSGGMGLGKPEGFELLKQLADKLG
GTVATSRACVDAGWADHAQQVGQTGTTVKPQIYFACGISGAIQHIAGMQD
SDIIIAINKNENAPIFEVADYGIVGDLYKVIPAIIEELDKIGK
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 chain6fah Chain E Residue 401 [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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PDB6fah Molecular basis of the flavin-based electron-bifurcating caffeyl-CoA reductase reaction.
Resolution3.133 Å
Binding residue
(original residue number in PDB)		M284 G285 R310 A311 Q323 V324 G325 Q326 T327 G340 I341 S342 Q346 H347 N361 K362 L380
Binding residue
(residue number reindexed from 1)		M281 G282 R307 A308 Q320 V321 G322 Q323 T324 G337 I338 S339 Q343 H344 N358 K359 L377
Annotation score2
Enzymatic activity
Enzyme Commision number 1.3.1.108: caffeoyl-CoA reductase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016628 oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0071949 FAD binding
Biological Process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6fah, PDBe:6fah, PDBj:6fah
PDBsum6fah
PubMed29325219
UniProtH6LGM8|CARE_ACEWD Caffeyl-CoA reductase-Etf complex subunit CarE (Gene Name=carE)

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