Structure of PDB 5zrg Chain A Binding Site BS01

Receptor Information
>5zrg 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 IDDCM
InChIInChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyNCMVOABPESMRCP-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
FormulaC9 H14 N3 O7 P
Name2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL374699
DrugBankDB03798
ZINCZINC000003861759
PDB chain5zrg 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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PDB5zrg Structural insights into the specificity and catalytic mechanism of mycobacterial nucleotide pool sanitizing enzyme MutT2.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		R22 E33 L79 D116
Binding residue
(residue number reindexed from 1)		R20 E31 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
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Biological Process
External links
PDB RCSB:5zrg, PDBe:5zrg, PDBj:5zrg
PDBsum5zrg
PubMed30312643
UniProtA0R2K6

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