Structure of PDB 5bta Chain D Binding Site BS06

Receptor Information
>5bta Chain D (length=247) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NALVRRKSGLPGKLADCRSTDPRKSELYVVEGDSAGGSAKSGRDSMFQAI
LPLRGKIINVEKARIDRVLKNTEVQAIITALGTGIHDEFDIGKLRYHKIV
LMADADVDGQHISTLLLTLLFRFMRPLIENGHVFLAQPPLYKLKWQRSDP
EFAYSDRERDGLLEAGLKAGKKINKEDGIQRYKGLGEMDAKELWETTMDP
SVRVLRQVTLDDAAAADELFSILMGEDVDARRSFITRNAKDVRFLDV
Ligand information
Ligand IDMFX
InChIInChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
InChIKeyFABPRXSRWADJSP-MEDUHNTESA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
CACTVS 3.341COc1c(N2C[CH]3CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
ACDLabs 10.04Fc2cc1C(=O)C(C(=O)O)=CN(c1c(OC)c2N4CC3CCCNC3C4)C5CC5
OpenEye OEToolkits 1.5.0COc1c2c(cc(c1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
OpenEye OEToolkits 1.5.0COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
FormulaC21 H24 F N3 O4
Name1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
moxifloxacin
ChEMBLCHEMBL32
DrugBankDB00218
ZINCZINC000003826253
PDB chain5bta Chain G Residue 101 [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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PDB5bta Crystal structure and stability of gyrase-fluoroquinolone cleaved complexes from Mycobacterium tuberculosis.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		R482 G483
Binding residue
(residue number reindexed from 1)		R54 G55
Annotation score1
Binding affinityBindingDB: IC50=11200nM
Enzymatic activity
Enzyme Commision number 5.6.2.2: DNA topoisomerase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003918 DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity
GO:0005524 ATP binding
Biological Process
GO:0006265 DNA topological change

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Molecular Function
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Biological Process
External links
PDB RCSB:5bta, PDBe:5bta, PDBj:5bta
PDBsum5bta
PubMed26792525
UniProtP9WG45|GYRB_MYCTU DNA gyrase subunit B (Gene Name=gyrB)

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