Structure of PDB 2y6q Chain A Binding Site BS02

Receptor Information
>2y6q Chain A (length=368) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDL
HKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDN
PEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETAD
LVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGN
RLMASHQGNLLFANPNNNGALHFGISFKTPDEWTQVDFQNRNSVVDFLLK
EFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHL
MPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQ
EESTQNEIEMFKPDFTFQ
Ligand information
Ligand IDI7T
InChIInChI=1S/C21H21IN2O7/c1-24(2)15-9-6-7-5-8-10(22)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(23)30/h3-4,7,9,15,25,27-28,31H,5-6H2,1-2H3,(H2,23,30)/t7-,9-,15-,21-/m0/s1
InChIKeyHTASTNARVGFMKI-UVPAEMEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)I
OpenEye OEToolkits 1.6.1CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)I
ACDLabs 10.04O=C(N)C1=C(O)C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(O)ccc(I)c3C4
CACTVS 3.352CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(I)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O
CACTVS 3.352CN(C)[CH]1[CH]2C[CH]3Cc4c(I)ccc(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O
FormulaC21 H21 I N2 O7
Name7-IODOTETRACYCLINE
ChEMBL
DrugBank
ZINCZINC000058638342
PDB chain2y6q Chain A Residue 1385 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2y6q Structural Basis for a New Tetracycline Resistance Mechanism Relying on the Tetx Monooxygenase.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		F224 H234 G236 P318 F319 A320 G321
Binding residue
(residue number reindexed from 1)		F212 H222 G224 P303 F304 A305 G306
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:2y6q, PDBe:2y6q, PDBj:2y6q
PDBsum2y6q
PubMed21402075
UniProtQ93L51|TETX_BACT4 Flavin-dependent monooxygenase (Gene Name=tetX2)

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