Structure of PDB 5oel Chain A Binding Site BS02

Receptor Information
>5oel Chain A (length=452) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARG
LGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAA
LPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTAD
GEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDV
TASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQ
LPAKLRSEPLKFDLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQN
LTQFCHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGH
YSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLE
FGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLE
LL
Ligand information
Ligand ID1W6
InChIInChI=1S/C16H13N3O4S2/c1-2-23-16(22)19-12(20)9-7-8-24-14(9)18-13(21)15-17-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyISNBJLXHBBZKSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
ACDLabs 12.01O=C(OCC)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2
CACTVS 3.385CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3ccccc3n2
FormulaC16 H13 N3 O4 S2
Nameethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophen-3-yl}carbonyl)carbamate
ChEMBLCHEMBL3262462
DrugBank
ZINCZINC000004275787
PDB chain5oel Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5oel Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y60 H132 K134 V365 K367 K418
Binding residue
(residue number reindexed from 1)		Y55 H127 K129 V356 K358 K409
Annotation score1
Binding affinityMOAD: Kd=5.4uM
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:5oel, PDBe:5oel, PDBj:5oel
PDBsum5oel
PubMed28815830
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

[Back to BioLiP]