Structure of PDB 5tui Chain B Binding Site BS01

Receptor Information
>5tui Chain B (length=370) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HIKILVIGVGVAGPAVAYWLKRFGFSPVLIEKSAAVRKGGQALDIRGIAT
HIAKEMGIYDQICNMRTQIKCGRYVDVKGNVLHEEQGETFGFRQDDEVEI
LRGDLVEILMKAIADIPCEFKQSVIKIEQNEDSVTVTYKDGRVENYDLVI
AADGIHSATRGMVFSKNEYQLINLGSYVSAFTIPNYLGLDHMELLCESNH
KLVTLQSDSQADKAMAGFMFRSKDEQEQKHFLHASFQNFGWETQNILNRM
PESDDFYFDAITQIKMKSWTKGRIALIGDAAYCPSPLSGQGNNLAFVGAY
ILAGELKKADGDYIQAFTRYNELLHPFVEANQQFGVWVSESSKEIAEARS
NKILAMIKSVSNSINLPQYE
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 chain5tui 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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PDB5tui Plasticity, dynamics, and inhibition of emerging tetracycline resistance enzymes.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I10 V12 G13 V14 A15 E34 K35 Q44 A45 L46 D47 R105 D156 Y267 G288 D289 P296 G299 G301 N302
Binding residue
(residue number reindexed from 1)		I7 V9 G10 V11 A12 E31 K32 Q41 A42 L43 D44 R102 D153 Y257 G278 D279 P286 G289 G291 N292
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:5tui, PDBe:5tui, PDBj:5tui
PDBsum5tui
PubMed28481346
UniProtA0A059WYP6|TET50_UNKP Flavin-dependent monooxygenase (Gene Name=tet(50))

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