Structure of PDB 4ws8 Chain A Binding Site BS01

Receptor Information
>4ws8 Chain A (length=232) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGMASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPA
GSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLA
NIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGW
EAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPL
SASRGFFGSRPFSRANELLVGMGAEPIDWRLP
Ligand information
Ligand IDTUL
InChIInChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKeyZEMGGZBWXRYJHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C=CNC(=S)N1
CACTVS 3.385O=C1NC(=S)NC=C1
OpenEye OEToolkits 1.9.2C1=CNC(=S)NC1=O
FormulaC4 H4 N2 O S
Name2-thioxo-2,3-dihydropyrimidin-4(1H)-one
ChEMBLCHEMBL345768
DrugBank
ZINCZINC000005127810
PDB chain4ws8 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ws8 Structural plasticity in Mycobacterium tuberculosis uracil-DNA glycosylase (MtUng) and its functional implications.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G66 Q67 D68 Y70 F81 N127
Binding residue
(residue number reindexed from 1)		G71 Q72 D73 Y75 F86 N132
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D68 Y70 F81 H191
Catalytic site (residue number reindexed from 1) D73 Y75 F86 H196
Enzyme Commision number 3.2.2.27: uracil-DNA glycosylase.
Gene Ontology
Molecular Function
GO:0004844 uracil DNA N-glycosylase activity
GO:0016787 hydrolase activity
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
Biological Process
GO:0006281 DNA repair
GO:0006284 base-excision repair
GO:0097510 base-excision repair, AP site formation via deaminated base removal
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ws8, PDBe:4ws8, PDBj:4ws8
PDBsum4ws8
PubMed26143923
UniProtP9WFQ9|UNG_MYCTU Uracil-DNA glycosylase (Gene Name=ung)

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