Structure of PDB 5zri Chain A Binding Site BS01

Receptor Information
>5zri Chain A (length=126) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQIVVAGALISRGTLLVAQRDRPAELAGLWELPGGKVTPGESDADALARE
LREELGVDVAVGERLGADVALNDAMTLRAYRVTLRSGSPHPHDHRALRWV
GADEIDGLAWVPADRAWVPDLVAALS
Ligand information
Ligand ID9L3
InChIInChI=1S/C10H16N3O6P/c1-6-3-13(5-12-10(6)11)9-2-7(14)8(19-9)4-18-20(15,16)17/h3,5,7-9,11,14H,2,4H2,1H3,(H2,15,16,17)/p+1/t7-,8+,9+/m0/s1
InChIKeyRJJVNUWWHKQVPB-DJLDLDEBSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c[n+](cnc1N)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.6Cc1c[n+](cnc1N)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.6Cc1c[n+](cnc1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.385Cc1c[n+](cnc1N)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
FormulaC10 H17 N3 O6 P
Name[(2R,3S,5R)-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain5zri Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zri Structural insights into the specificity and catalytic mechanism of mycobacterial nucleotide pool sanitizing enzyme MutT2.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		R22 E33 L34 G36 L73 L79 D116
Binding residue
(residue number reindexed from 1)		R20 E31 L32 G34 L71 L77 D114
Annotation score2
Enzymatic activity
Enzyme Commision number 3.6.1.55: 8-oxo-dGTP diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008413 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0035539 8-oxo-7,8-dihydrodeoxyguanosine triphosphate pyrophosphatase activity
GO:0044715 8-oxo-dGDP phosphatase activity
GO:0044716 8-oxo-GDP phosphatase activity
GO:0046872 metal ion binding
Biological Process
GO:0006260 DNA replication
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5zri, PDBe:5zri, PDBj:5zri
PDBsum5zri
PubMed30312643
UniProtA0R2K6

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