Structure of PDB 6oix Chain B Binding Site BS01

Receptor Information
>6oix Chain B (length=471) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIDFRKKINWHRRYRSPQGVKTEHEILRIFESDRGRIINSPAIRRLQQKT
QVFPLEAAVRTRLTHSMEVQQVGRYIAKEILSRLKELKLLEAYGLDELTG
PFESIVEMSCLMHDIGNPPFGHFGEAAINDWFRQRLHPEDAESQPLTDDR
CSVAALRLLNELRRKIRQDLCHFEGNAQGIRLVHTLMRMNLTWAQVGGIL
KYTRPAWWRGETPETHHYLMKKPGYYLSEEAYIARLRKELNLALYSRFPL
TWIMEAADDISYCVADLEDAVEKRIFTVEQLYHHLHFSLVVENAWEKSST
EDQFFMYLRVNTLNKLVPYAAQRFIDNLPAIFAGTFNHALLESDLLKLYK
NVAVKHVFSHPDVERLELQGYRVISGLLEIYRPLLSLSLSDFTELVEKER
VKRFPIESRLFHKLSTRHRLAYVEAVSKLPSDSPEFPLWEYYYRCRLLQD
YISGMTDLYAWDEYRRLMAVE
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 B 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)		V54 H117 H126 K231 Y272 D276 F391
Binding residue
(residue number reindexed from 1)		V52 H113 H122 K221 Y262 D266 F358
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H69 H117 D118 D268 R442
Catalytic site (residue number reindexed from 1) H65 H113 D114 D258 R409
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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