Structure of PDB 6oiw Chain A Binding Site BS03

Receptor Information
>6oiw Chain A (length=504) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQIDFRKKINWHRRYRSPQGVKTEHEILRIFESDRGRIINSPAIRRLQQK
TQVFPLERNAAVRTRLTHSMEVQQVGRYIAKEILSRLKELKLLEAYGLDE
LTGPFESIVEMSCLMHDIGNPPFGHFGEAAINDWFRQRLHPEDAESQPLT
DDRCSVAALRLRDGEEPLNELRRKIRQDLCHFEGNAQGIRLVHTLMRMNL
TWAQVGGILKYTRPAWWRGETPETHHYLMKKPGYYLSEEAYIARLRKELN
LALYSRFPLTWIMEAADDISYCVADLEDAVEKRIFTVEQLYHHLHEAWGQ
HEKGSLFSLVVENAWEKSRSNSLSRSTEDQFFMYLRVNTLNKLVPYAAQR
FIDNLPAIFAGTFNHALLEDASECSDLLKLYKNVAVKHVFSHPDVERLEL
QGYRVISGLLEIYRPLLSLSLSDFTELVEKERVKRFPIESRLFHKLSTRH
RLAYVEAVSKLPSDSPEFPLWEYYYRCRLLQDYISGMTDLYAWDEYRRLM
AVEQ
Ligand information
Ligand IDT8T
InChIInChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1
InChIKeyIOCRYHATDKHWPM-KUFCIHQDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
CACTVS 3.385NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)N)CC3O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
FormulaC10 H16 N5 O12 P3 S
Name2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
ChEMBL
DrugBank
ZINC
PDB chain6oiw Chain A Residue 603 [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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PDB6oiw The crystal structure of dGTPase reveals the molecular basis of dGTP selectivity.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		Q53 K211 Y212 K232 Y272 D276 F391 E400
Binding residue
(residue number reindexed from 1)		Q52 K210 Y211 K231 Y271 D275 F390 E399
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H69 H117 D118 D268 R442
Catalytic site (residue number reindexed from 1) H68 H116 D117 D267 R441
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:6oiw, PDBe:6oiw, PDBj:6oiw
PDBsum6oiw
PubMed31019074
UniProtP15723|DGTP_ECOLI Deoxyguanosinetriphosphate triphosphohydrolase (Gene Name=dgt)

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