Structure of PDB 4pfa Chain B Binding Site BS02

Receptor Information
>4pfa Chain B (length=416) 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
AKLRSEPLKFDGELWYRKSGTYRGKVQNLTQFYHPGFLQYQFVIPTEAVD
EFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDG
LGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVD
PLRVFASDMARRLELL
Ligand information
Ligand IDN77
InChIInChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)
InChIKeyGENRUIYZXCGKPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)CNC(=O)c2[n+](c3cc(cc(c3s2)NO)C(F)(F)F)[O-]
CACTVS 3.385ONc1cc(cc2c1sc(C(=O)NCc3cccnc3)[n+]2[O-])C(F)(F)F
ACDLabs 12.01FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO
FormulaC15 H11 F3 N4 O3 S
Name7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
ChEMBL
DrugBank
ZINCZINC000263620453
PDB chain4pfa 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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PDB4pfa Crystal structure of M. tuberculosis in complex with BTO
Resolution2.56 Å
Binding residue
(original residue number in PDB)		G117 G133 V365 C387
Binding residue
(residue number reindexed from 1)		G110 G126 V320 C342
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pfa, PDBe:4pfa, PDBj:4pfa
PDBsum4pfa
PubMed
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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