Structure of PDB 2y6r Chain A Binding Site BS02

Receptor Information
>2y6r Chain A (length=366) 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
MASHQGNLLFANPNNNGALHFGISFKTPDEWTQVDFQNRNSVVDFLLKEF
SDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMP
PFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEE
STQNEIEMFKPDFTFQ
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 A 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)		Q192 R213 F224 P318 F319 A320 G321 M375
Binding residue
(residue number reindexed from 1)		Q178 R199 F210 P301 F302 A303 G304 M358
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

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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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