Structure of PDB 4ws5 Chain A Binding Site BS01

Receptor Information
>4ws5 Chain A (length=224) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAF
TFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTA
DLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAI
RALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFG
SRPFSRANELLVGMGAEPIDWRLP
Ligand information
Ligand ID5NU
InChIInChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChIKeyTUARVSWVPPVUGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
ACDLabs 12.01O=C1C([N+]([O-])=O)=CNC(=O)N1
CACTVS 3.370[O-][N+](=O)C1=CNC(=O)NC1=O
FormulaC4 H3 N3 O4
Name5-nitrouracil
ChEMBLCHEMBL323780
DrugBank
ZINCZINC000000967347
PDB chain4ws5 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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PDB4ws5 Structural plasticity in Mycobacterium tuberculosis uracil-DNA glycosylase (MtUng) and its functional implications.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G66 D68 Y70 S80 F81 S93 N127 H191
Binding residue
(residue number reindexed from 1)		G63 D65 Y67 S77 F78 S90 N124 H188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D68 Y70 F81 H191
Catalytic site (residue number reindexed from 1) D65 Y67 F78 H188
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:4ws5, PDBe:4ws5, PDBj:4ws5
PDBsum4ws5
PubMed26143923
UniProtP9WFQ9|UNG_MYCTU Uracil-DNA glycosylase (Gene Name=ung)

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