Structure of PDB 6tuk Chain B Binding Site BS01

Receptor Information
>6tuk Chain B (length=393) Species: 269800 (Thermobifida fusca YX) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERIVIVGGGLAASRTCEQLRSRGYEGELVMLCAEPHPPYDRPPLSKAAL
LEEEHDSTFPTDYAQLSVDVRLGVAATGLVPDARTVQTTDGELSYDALVI
ATGASPIRLPGPGRQFTVRTVEDAAQLRAELKPGQRVVLVGASWISAEVA
TAALRRGCSVTCIEAGPAPLSAALGADVGQRFLPWWSEVDLRLDTGVAEV
TETGVQLANGEQVDADVVVTGIGVRPAVDWLSGSGIALDTGVVVDEHLRT
SLPGIYALGDVAVRWSPRWNTRIRVEHWDDAREAARTLAGVLLHDPSSQD
PLPVHDPVPYFWSDQFGHKIQYVGHHSPEDTLVIRGDGTPQWAAAWVDAE
GRLTAHLSIDAPRLMIDARMAIAAGARPDEAALRDPQAKLAPP
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 chain6tuk Chain B 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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PDB6tuk Expression, purification and crystal structure determination of a ferredoxin reductase from the actinobacterium Thermobifida fusca.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V7 G8 G9 G10 A12 A34 E35 R42 P43 K47 A75 A76 T102 G103 V118 R119 G259 D260 H277 W278 F311 W312
Binding residue
(residue number reindexed from 1)		V7 G8 G9 G10 A12 A34 E35 R42 P43 K47 A75 A76 T102 G103 V118 R119 G259 D260 H277 W278 F311 W312
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6tuk, PDBe:6tuk, PDBj:6tuk
PDBsum6tuk
PubMed32744244
UniProtQ47QF8

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