Structure of PDB 5tuk Chain B Binding Site BS01

Receptor Information
>5tuk Chain B (length=373) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IINKILVIGAGIAGPAVCYWLRRFGFSPILVERCANLRKGGHAVDIRGVA
IDLAKSMGIYKKICNMRTQVELGRYVDAEGNILHEEKDDIEILRGDLVQI
LIDAMGDVPCHFNQWVESIKQRDNDVEVQFKDGRTELYDLVIGADGLHST
TRRMVFDKDEYKLTNLGAYFSAFSIPNYLNLNHTDVQFEANQKLISMASD
KNPKIAITGFCFRAQNVLNNLRDENEQRRFLRDTFQDFGWETSKILELMS
DSNDFYFDSFTQVKMKSWTKGRVALVGDAGYCASPFPGQGSNQALVGAYI
FAGELKQAEGNYHRAFNRYNELLQPFVEANQKFGVLVNESFLVRVSKEVA
EERSNKIMQEIKIVSNMISLPNY
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 chain5tuk Chain B Residue 402 [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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PDB5tuk Plasticity, dynamics, and inhibition of emerging tetracycline resistance enzymes.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I10 G11 A12 I14 A15 E34 R35 R40 G42 G43 H44 R105 D156 G157 T161 F181 Y267 G288 D289 P296 G301 S302
Binding residue
(residue number reindexed from 1)		I8 G9 A10 I12 A13 E32 R33 R38 G40 G41 H42 R94 D145 G146 T150 F170 Y256 G277 D278 P285 G290 S291
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:5tuk, PDBe:5tuk, PDBj:5tuk
PDBsum5tuk
PubMed28481346
UniProtA0A0H4TFU4

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