Structure of PDB 5tui Chain B Binding Site BS02

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 IDCTC
InChIInChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
InChIKeyCYDMQBQPVICBEU-XRNKAMNCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O
ACDLabs 10.04Clc1c4c(c(O)cc1)C(=O)C3=C(O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C(=O)N
OpenEye OEToolkits 1.5.0CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O
CACTVS 3.341CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O
CACTVS 3.341CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[C]3(C)O
FormulaC22 H23 Cl N2 O8
Name7-CHLOROTETRACYCLINE
ChEMBLCHEMBL404520
DrugBankDB09093
ZINCZINC000019701769
PDB chain5tui Chain B Residue 405 [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)		D47 R49 G94 F95 L205 G220 F221 M222 P296 V348
Binding residue
(residue number reindexed from 1)		D44 R46 G91 F92 L202 G217 F218 M219 P286 V338
Annotation score4
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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