Structure of PDB 6sqy Chain A Binding Site BS02

Receptor Information
>6sqy Chain A (length=114) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAEL
FQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVIS
KMDTNRQRYPVHLS
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 chain6sqy Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sqy The First Structure of an Active Mammalian dCTPase and its Complexes With Substrate Analogs and Products.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H38 W47 H51 D98 Y102
Binding residue
(residue number reindexed from 1)		H18 W27 H31 D78 Y82
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.1.12: dCTP diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0032556 pyrimidine deoxyribonucleotide binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0047429 nucleoside triphosphate diphosphatase activity
GO:0047840 dCTP diphosphatase activity
Biological Process
GO:0006253 dCTP catabolic process
GO:0009143 nucleoside triphosphate catabolic process
GO:0042262 DNA protection
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6sqy, PDBe:6sqy, PDBj:6sqy
PDBsum6sqy
PubMed31954130
UniProtQ9QY93|DCTP1_MOUSE dCTP pyrophosphatase 1 (Gene Name=Dctpp1)

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