Structure of PDB 5tum Chain B Binding Site BS01

Receptor Information
>5tum Chain B (length=362) Species: 450 (Legionella longbeachae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNIKILVIGAGVAGPAVCYWLRRFGFSPVLIEKYASIRKGGQALDVRGIA
THIAREMGIYDQICEMRTRIERGRFVDSSGKVLHEEDEVEILRGDLVEIL
MKTIADVPCYFNQSIISIEQNADNVTVIFMDGRIEQYDLVIAADGIHSAI
RRMIFEKNEYQLIHLGAYLSTFTIPNYLGLSHIDLECEANNKLVSINSDN
NPEIARAGFMFRSQHLLNDIRDEQEQKQFLRDTFRDFGWETQNILNRMPE
SNDFYFDAITQVKMNSWTKGRIALVGDAGYCPSPLSGQGNNLAFVGAYIL
AGELKVANGNYTRAFTRYNALLRSFVDANQKFGVWVSESFERSNKILAMI
KSISNGITLPQY
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 chain5tum Chain B Residue 401 [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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PDB5tum Plasticity, dynamics, and inhibition of emerging tetracycline resistance enzymes.
Resolution3.299 Å
Binding residue
(original residue number in PDB)		G11 G13 V14 E34 K35 R40 G42 Q44 R105 D156 G157 Y267 G288 D289 P296 G301
Binding residue
(residue number reindexed from 1)		G9 G11 V12 E32 K33 R38 G40 Q42 R93 D144 G145 Y255 G276 D277 P284 G289
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0071949 FAD binding
Biological Process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5tum, PDBe:5tum, PDBj:5tum
PDBsum5tum
PubMed28481346
UniProtD3HKY4|TET56_LEGLN Flavin-dependent monooxygenase (Gene Name=tet(56))

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