Structure of PDB 4pfd Chain B Binding Site BS02

Receptor Information
>4pfd Chain B (length=410) 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
PAKLRSEPLKFKSGTYRGKVQNLTQFYHAGFLQYQFVIPTEAVDEFKKII
GVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVS
ELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFA
SDMARRLELL
Ligand information
Ligand ID2R2
InChIInChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
InChIKeyAOMUWGOWJLARPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CCN(CC3)CCOC)C(F)(F)F
CACTVS 3.385COCCN1CCN(CC1)C(=O)c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2
ACDLabs 12.01FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)C(=O)N3CCN(CCOC)CC3
FormulaC17 H19 F3 N4 O4 S
Name[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
ChEMBLCHEMBL3741545
DrugBank
ZINCZINC000263620243
PDB chain4pfd 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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PDB4pfd Crystal structure of M. tuberculosis in complex with a cBT
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G117 H132 K134 S228 Y314 V365 N385 C387 D389 K418
Binding residue
(residue number reindexed from 1)		G111 H126 K128 S222 Y277 V314 N334 C336 D338 K367
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:4pfd, PDBe:4pfd, PDBj:4pfd
PDBsum4pfd
PubMed
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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