Structure of PDB 5tue Chain B Binding Site BS01

Receptor Information
>5tue Chain B (length=366) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKILVIGVGVAGPAVAYWLKRFGFSPVLIEKSAAVRKGGQALDIRGIATH
IAKEMGIYDQICNMRTQIKCGRYVDVKGNVLHEEQGETFGFRQDDEVEIL
RGDLVEILMKAIADIPCEFKQSVIKIEQNEDSVTVTYKDGRVENYDLVIA
ADGIHSATRGMVFSKNEYQLINLGSYVSAFTIPNYLGLDHMELLCESNHK
LVTLQSDSQADKAMAGFMFRSKDEQEQKHFLHASFQNFGWETQNILNRMP
ESDDFYFDAITQIKMKSWTKGRIALIGDAAYCPSPLSGQGNNLAFVGAYI
LAGELKKADGDYIQAFTRYNELLHPFVEANQQFGVWVSESFLEARSNKIL
AMIKSVSNSINLPQYE
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 chain5tue Chain B Residue 404 [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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PDB5tue Plasticity, dynamics, and inhibition of emerging tetracycline resistance enzymes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I10 G11 V12 V14 A15 E34 K35 G42 G43 Q44 R105 D156 G157 Y267 G288 D289 P296 G301 N302
Binding residue
(residue number reindexed from 1)		I6 G7 V8 V10 A11 E30 K31 G38 G39 Q40 R101 D152 G153 Y256 G277 D278 P285 G290 N291
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5tue, PDBe:5tue, PDBj:5tue
PDBsum5tue
PubMed28481346
UniProtA0A059WYP6|TET50_UNKP Flavin-dependent monooxygenase (Gene Name=tet(50))

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