Structure of PDB 4wpl Chain A Binding Site BS01

Receptor Information
>4wpl Chain A (length=229) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSN
VLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIF
DEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAV
TECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSAS
RGFFGSRPFSRANELLVGMGAEPIDWRLP
Ligand information
Ligand IDURA
InChIInChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKeyISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC=CC(=O)N1
ACDLabs 10.04O=C1C=CNC(=O)N1
OpenEye OEToolkits 1.5.0C1=CNC(=O)NC1=O
FormulaC4 H4 N2 O2
NameURACIL
ChEMBLCHEMBL566
DrugBankDB03419
ZINCZINC000000895045
PDB chain4wpl 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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PDB4wpl Structural plasticity in Mycobacterium tuberculosis uracil-DNA glycosylase (MtUng) and its functional implications.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		G66 Q67 D68 Y70 S80 F81 N127 H191
Binding residue
(residue number reindexed from 1)		G68 Q69 D70 Y72 S82 F83 N129 H193
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D68 Y70 F81 H191
Catalytic site (residue number reindexed from 1) D70 Y72 F83 H193
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:4wpl, PDBe:4wpl, PDBj:4wpl
PDBsum4wpl
PubMed26143923
UniProtP9WFQ9|UNG_MYCTU Uracil-DNA glycosylase (Gene Name=ung)

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