Structure of PDB 6m72 Chain A Binding Site BS01

Receptor Information
>6m72 Chain A (length=291) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTVRAAGAVLWRDASTVEVAVIHRPRYDDWSLPKGKLDQGETEPVAAARE
IHEETGHTAVLGRRLGRVTYPIPQGTKRVWYWAAKSTGGDFSPNDEVDKL
VWLPVDAAMDQLQYPDDRKVLRRFVKRPVDTKTVLVVRHGTAGRRSRYKG
DDRKRPLDKRGRAQAEALVAQLMAFGATTLYAADRVRCHQTIEPLAQELD
QLIHNEPLLTEEAYAADHKAARKRLLEIAGRPGNPVICTQGKVIPGLIEW
WCERAKVRPETTGNRKGSTWVLSLSDGELVGADYLSPPDEK
Ligand information
Ligand ID8GD
InChIInChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
InChIKeyLJMLTZSNWOCYNQ-VPENINKCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO[P@](=O)(O)OP(=O)(O)O)O
CACTVS 3.352NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)N1
CACTVS 3.352NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O3)C(=O)N1
OpenEye OEToolkits 1.7.0C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)O)O
FormulaC10 H15 N5 O11 P2
Name2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate);
8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate
ChEMBL
DrugBank
ZINCZINC000058638349
PDB chain6m72 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6m72 Plasticity, ligand conformation and enzyme action of Mycobacterium smegmatis MutT1.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R55 Y58 K65 K67 Y101 K108 Y145 D148
Binding residue
(residue number reindexed from 1)		R24 Y27 K34 K36 Y70 K77 Y114 D117
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.1.58: 8-oxo-dGDP phosphatase.
3.6.1.61: diadenosine hexaphosphate hydrolase (ATP-forming).
3.6.1.69: 8-oxo-(d)GTP phosphatase.
Gene Ontology
Molecular Function
GO:0008413 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
GO:0016787 hydrolase 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:6m72, PDBe:6m72, PDBj:6m72
PDBsum6m72
PubMed33021500
UniProtA0QUZ2|MUTT1_MYCS2 8-oxo-(d)GTP phosphatase (Gene Name=mutT1)

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