Structure of PDB 6ehh Chain A Binding Site BS01

Receptor Information
>6ehh Chain A (length=154) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STSRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGAKR
ELLEESGLSVDTLHKVGHISFEFVGSPELMDVHIFSADHVHGTPTESEEM
RPQWFQLDQIPFADMWPDDSYWFPLLLQKKKFCGHFKFQDQDTILSYSLR
EVDS
Ligand information
Ligand ID2GE
InChIInChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19)
InChIKeyPNMYJIOQIAEYQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(NC2CC2)cc(n1)c3cccc(Cl)c3Cl
ACDLabs 12.01Clc3c(Cl)c(c1nc(nc(c1)NC2CC2)N)ccc3
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)Cl)c2cc(nc(n2)N)NC3CC3
FormulaC13 H12 Cl2 N4
NameN~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine
ChEMBLCHEMBL3782004
DrugBank
ZINCZINC000098208168
PDB chain6ehh 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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PDB6ehh Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L9 F27 N33 F72 F74 M81 W117 D119 D120 F139
Binding residue
(residue number reindexed from 1)		L8 F26 N32 F71 F73 M80 W116 D118 D119 F138
Annotation score1
Binding affinityMOAD: ic50=32nM
PDBbind-CN: -logKd/Ki=7.49,IC50=32nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
3.6.1.56: 2-hydroxy-dATP diphosphatase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0008413 8-oxo-7,8-dihydroguanosine triphosphate pyrophosphatase activity
GO:0008828 dATP diphosphatase activity
GO:0016787 hydrolase activity
GO:0016818 hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
GO:0030515 snoRNA binding
GO:0035539 8-oxo-7,8-dihydrodeoxyguanosine triphosphate pyrophosphatase activity
GO:0046872 metal ion binding
GO:0047693 ATP diphosphatase activity
GO:0106377 2-hydroxy-ATP hydrolase activity
GO:0106378 2-hydroxy-dATP hydrolase activity
GO:0106431 N6-methyl-(d)ATP hydrolase activity
GO:0106433 O6-methyl-dGTP hydrolase activity
GO:0140933 5'-(N(7)-methylguanosine 5'-triphospho)-[mRNA] hydrolase activity
Biological Process
GO:0006152 purine nucleoside catabolic process
GO:0008584 male gonad development
GO:0042262 DNA protection
GO:0046686 response to cadmium ion
Cellular Component
GO:0001669 acrosomal vesicle
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0016020 membrane
GO:0031410 cytoplasmic vesicle
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ehh, PDBe:6ehh, PDBj:6ehh
PDBsum6ehh
PubMed29281266
UniProtP53368|8ODP_MOUSE Oxidized purine nucleoside triphosphate hydrolase (Gene Name=Nudt1)

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