Structure of PDB 4p8h Chain B Binding Site BS02

Receptor Information
>4p8h 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]
TTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGL
GRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAAL
PFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADG
EIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVT
ASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQL
PAKLRSEPLKFDPIGELWYRKSGTYRGKVQNLTQFGFLQYQFVIPTEAVD
EFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDG
LGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVD
PLRVFASDMARRLELL
Ligand information
Ligand IDO95
InChIInChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1
InChIKeyPDLYFURAMRBJFN-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O)N4CCCC4)C(F)(F)F
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1NO)sc(n2)C3=NC(CO3)C(=O)N4CCCC4)C(F)(F)F
CACTVS 3.385Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N4CCCC4
CACTVS 3.385Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[C@@H](CO3)C(=O)N4CCCC4
ACDLabs 12.01FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4
FormulaC17 H17 F3 N4 O3 S
Name{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
ChEMBL
DrugBank
ZINCZINC000263620879
PDB chain4p8h 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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PDB4p8h Non-mutagenic Nitrobenzothiazoles as Novel Anti-tubercular Agents: A Balance between Potency and Electron Affinity
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G117 G133 K134 W230 V365 K367 N385 C387
Binding residue
(residue number reindexed from 1)		G111 G127 K128 W224 V320 K322 N340 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
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Cellular Component
External links
PDB RCSB:4p8h, PDBe:4p8h, PDBj:4p8h
PDBsum4p8h
PubMed
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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