Structure of PDB 4ff6 Chain B Binding Site BS02

Receptor Information
>4ff6 Chain B (length=414) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGRGAIARGLGR
SYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPF
GLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEI
RHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTAS
LDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPA
KLRSEPLKFDGELWYRKSGTYRGKVQNLTQFYHGFLQYQFVIPTEAVDEF
KKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLG
KFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPL
RVFASDMARRLELL
Ligand information
Ligand ID0T4
InChIInChI=1S/C16H15F3N2O2/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21-23/h2-10,21,23H,1H3,(H,20,22)/t10-/m1/s1
InChIKeyNCRAJPMYWKMEMC-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@@H](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2ccccc2
CACTVS 3.370C[CH](NC(=O)c1cc(NO)cc(c1)C(F)(F)F)c2ccccc2
OpenEye OEToolkits 1.7.6CC(c1ccccc1)NC(=O)c2cc(cc(c2)NO)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(cc(NO)c1)C(=O)NC(c2ccccc2)C
FormulaC16 H15 F3 N2 O2
Name3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000079965594
PDB chain4ff6 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ff6 Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G133 Q336 C387
Binding residue
(residue number reindexed from 1)		G125 Q289 C340
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.98.3: decaprenylphospho-beta-D-ribofuranose 2-dehydrogenase.
Gene Ontology
Molecular Function
GO:0003885 D-arabinono-1,4-lactone oxidase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0035884 arabinan biosynthetic process
GO:0045227 capsule polysaccharide biosynthetic process
GO:0046677 response to antibiotic
GO:0070592 cell wall polysaccharide biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ff6, PDBe:4ff6, PDBj:4ff6
PDBsum4ff6
PubMed22733761
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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