Structure of PDB 2y6r Chain D Binding Site BS02

Receptor Information
>2y6r Chain D (length=365) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHK
GSGQEAMKKAGLLQTYYDLALPMGVNIADAAGNILSTKNVKPENRFDNPE
INRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLV
ILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRL
MASHQGNLLFANPNNNGALHFGISFKTPDEWQVDFQNRNSVVDFLLKEFS
DWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPP
FAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEES
TQNEIEMFKPDFTFQ
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 chain2y6r Chain D Residue 1385 [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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PDB2y6r Structural Basis for a New Tetracycline Resistance Mechanism Relying on the Tetx Monooxygenase.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		R213 F224 P318
Binding residue
(residue number reindexed from 1)		R199 F210 P300
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.13.231: tetracycline 11a-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0071949 FAD binding
Biological Process
GO:0046677 response to antibiotic
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2y6r, PDBe:2y6r, PDBj:2y6r
PDBsum2y6r
PubMed21402075
UniProtQ93L51|TETX_BACT4 Flavin-dependent monooxygenase (Gene Name=tetX2)

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