Structure of PDB 5oep Chain A Binding Site BS02

Receptor Information
>5oep Chain A (length=426) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGL
GRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAAL
PFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADG
EIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVT
ASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQL
PAKLRSEPLKFDANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPGFLQY
QFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWN
ICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVD
EWISVRRKVDPLRVFASDMARRLELL
Ligand information
Ligand ID9T2
InChIInChI=1S/C16H12FN3O4S2/c1-2-24-16(23)20-12(21)8-7-11(17)26-14(8)19-13(22)15-18-9-5-3-4-6-10(9)25-15/h3-7H,2H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyQMDPRTOSNLYXIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)NC(=O)c1cc(sc1NC(=O)c2nc3ccccc3s2)F
CACTVS 3.385CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c2sc3ccccc3n2
FormulaC16 H12 F N3 O4 S2
Nameethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate
ChEMBLCHEMBL5201246
DrugBank
ZINC
PDB chain5oep 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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PDB5oep Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y60 G117 H132 S228 W230 Y314 Q334 V365 K367 K418
Binding residue
(residue number reindexed from 1)		Y54 G111 H126 S222 W224 Y293 Q299 V330 K332 K383
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:5oep, PDBe:5oep, PDBj:5oep
PDBsum5oep
PubMed28815830
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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