Structure of PDB 6hez Chain A Binding Site BS01

Receptor Information
>6hez Chain A (length=427) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGL
GRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAAL
PFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADG
EIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVT
ASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQL
PAKLRSEPLKFDANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLGFLQ
YQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGW
NICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRV
DEWISVRRKVDPLRVFASDMARRLELL
Ligand information
Ligand ID0SK
InChIInChI=1S/C17H18F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9,22,25H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyWTTODOLGMIMGNK-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1
OpenEye OEToolkits 1.7.6C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F
ACDLabs 12.01FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3)C)CC4)NO
CACTVS 3.370C[CH]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1
OpenEye OEToolkits 1.7.6CC1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F
FormulaC17 H18 F3 N3 O4 S
Name8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
ChEMBL
DrugBank
ZINCZINC000095920593
PDB chain6hez Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hez Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G117 G133 K134 L363 V365 K367 C387 K418
Binding residue
(residue number reindexed from 1)		G111 G127 K128 L329 V331 K333 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:6hez, PDBe:6hez, PDBj:6hez
PDBsum6hez
PubMed30194385
UniProtP9WJF1|DPRE1_MYCTU Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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