Structure of PDB 4ncr Chain B Binding Site BS01

Receptor Information
>4ncr Chain B (length=413) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLG
RSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALP
FGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGE
IRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTA
SLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLP
AKLRSEPLKFDAPWYRKSGTYRGKVQNLTQFYGFLQYQFVIPTEAVDEFK
KIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGK
FVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLR
VFASDMARRLELL
Ligand information
Ligand ID26J
InChIInChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2
InChIKeyXXSIMQFFRSHXQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cc(c2c1C(=O)N=C(S2)N3CCN(CC3)CC4CCCCC4)NO)C(F)(F)F
ACDLabs 12.01FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
FormulaC20 H25 F3 N4 O2 S
Name2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
ChEMBL
DrugBank
ZINCZINC000098208095
PDB chain4ncr Chain B Residue 501 [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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PDB4ncr Towards a new combination therapy for tuberculosis with next generation benzothiazinones.
Resolution1.881 Å
Binding residue
(original residue number in PDB)		G117 G133 K134 V365 K367 C387 K418
Binding residue
(residue number reindexed from 1)		G110 G126 K127 V317 K319 C339 K370
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ncr, PDBe:4ncr, PDBj:4ncr
PDBsum4ncr
PubMed24500695
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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