Structure of PDB 4pfa Chain A Binding Site BS02

Receptor Information
>4pfa Chain A (length=427) 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
AKLRSEPLKFDAPNKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPAGFLQ
YQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGW
NICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRV
DEWISVRRKVDPLRVFASDMARRLELL
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 A 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)		Q334 Q336 V365 C387 K418
Binding residue
(residue number reindexed from 1)		Q300 Q302 V331 C353 K384
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
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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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