Structure of PDB 4f4q Chain A Binding Site BS01

Receptor Information
>4f4q Chain A (length=412) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTTTKRLMGWGRTAPTVASVLSTSDPEVIVRAVTRAAEEGGRGVIARGLG
RSYGDNAQNGGGLVIDMPALNRIHSIDSGTRLVDVDAGVSLDQLMKAALP
HGLWVPVLPGTRQVTVGGAIGCDIHGKNHHSAGSFGNHVRSMELLTANGE
VRHLTPAGPDSDLFWATVGGNGLTGIILRATIEMTPTETAYFIADGDVTG
SLDETIAFHSDGSEANYTYSSAWFDAISKPPKLGRAAISRGSLAKLDQLP
SKLQKDPLKFWYRKSGTYRNKVQNLTQFYHPGFLQYQFVVPTEAVEEFKS
IIVDIQRSGHYSFLNVFKLFGPGNQAPLSFPIPGWNVCVDFPIKAGLHEF
VTELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRIDEWIRIRRSVDPDGV
FASDMARRLQLL
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 chain4f4q 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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PDB4f4q Structural Basis for Benzothiazinone-Mediated Killing of Mycobacterium tuberculosis.
Resolution2.619 Å
Binding residue
(original residue number in PDB)		G124 G140 K141 V372 K374 C394 K425
Binding residue
(residue number reindexed from 1)		G110 G126 K127 V316 K318 C338 K369
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.98.3: decaprenylphospho-beta-D-ribofuranose 2-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:0045227 capsule polysaccharide biosynthetic process
GO:0046677 response to antibiotic
GO:0071555 cell wall organization
Cellular Component
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:4f4q, PDBe:4f4q, PDBj:4f4q
PDBsum4f4q
PubMed22956199
UniProtA0R607|DPRE1_MYCS2 Decaprenylphosphoryl-beta-D-ribose oxidase (Gene Name=dprE1)

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