Structure of PDB 2xyo Chain C Binding Site BS01

Receptor Information
>2xyo Chain C (length=366) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHK
GSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDNPE
INRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLV
ILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRL
MASHQGNLLFANPNNNGALHFGISFKTPDEWTQVDFQNRNSVVDFLLKEF
SDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMP
PFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEE
STQNEIEMFKPDFTFQ
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 chain2xyo Chain C Residue 1384 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xyo Structural Basis for a New Tetracycline Resistance Mechanism Relying on the Tetx Monooxygenase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G23 G25 P26 V27 Y45 E46 R47 R117 K138 L139 N168 Q192 G310 D311 P318 G321 G323 V324
Binding residue
(residue number reindexed from 1)		G9 G11 P12 V13 Y31 E32 R33 R103 K124 L125 N154 Q178 G293 D294 P301 G304 G306 V307
Annotation score2
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:2xyo, PDBe:2xyo, PDBj:2xyo
PDBsum2xyo
PubMed21402075
UniProtQ93L51|TETX_BACT4 Flavin-dependent monooxygenase (Gene Name=tetX2)

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