Structure of PDB 6oix Chain C Binding Site BS01

Receptor Information
>6oix Chain C (length=478) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIDFRKKINWHRRYRSPQGVKTEHEILRIFESDRGRIINSPAIRRLQQKT
QVFPLERNAVRTRLTHSMEVQQVGRYIAKEILSRLKELKLLEAYGLDELT
GPFESIVEMSCLMHDIGNPPFGHFGEAAINDWFRQRLHPEDAESPLTDDR
CSVAALRLRGEEPLNELRRKIRQDLCHFEGNAQGIRLVHTLMRMNLTWAQ
VGGILKYTRPAWWRGETPETHHYLMKKPGYYLSEEAYIARLRKELNLALY
SRFPLTWIMEAADDISYCVADLEDAVEKRIFTVEQLYHHLHEAWFSLVVE
NAWERSTEDQFFMYLRVNTLNKLVPYAAQRFIDNLPAIFAGTFNHALLCS
DLLKLYKNVAVKHVFSHPDVERLELQGYRVISGLLEIYRPLLSLSLSDFT
ELVEKERVKRFPIESRLFHKLSTRHRLAYVEAVSKLPSDSPEFPLWEYYY
RCRLLQDYISGMTDLYAWDEYRRLMAVE
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain6oix Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6oix The crystal structure of dGTPase reveals the molecular basis of dGTP selectivity.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		Q53 V54 H126 K211 Y212 K232 Y272 D276 F391 E400
Binding residue
(residue number reindexed from 1)		Q51 V52 H123 K206 Y207 K227 Y267 D271 F365 E374
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H69 H117 D118 D268 R442
Catalytic site (residue number reindexed from 1) H66 H114 D115 D263 R416
Enzyme Commision number 3.1.5.1: dGTPase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003697 single-stranded DNA binding
GO:0003924 GTPase activity
GO:0008832 dGTPase activity
GO:0016787 hydrolase activity
GO:0016793 triphosphoric monoester hydrolase activity
GO:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0050897 cobalt ion binding
Biological Process
GO:0006203 dGTP catabolic process
GO:0015949 nucleobase-containing small molecule interconversion
GO:0043099 pyrimidine deoxyribonucleoside salvage

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6oix, PDBe:6oix, PDBj:6oix
PDBsum6oix
PubMed31019074
UniProtP15723|DGTP_ECOLI Deoxyguanosinetriphosphate triphosphohydrolase (Gene Name=dgt)

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