Structure of PDB 7u67 Chain B Binding Site BS01

Receptor Information
>7u67 Chain B (length=476) Species: 511145 (Escherichia coli str. K-12 substr. MG1655) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIDFRKKINWHRRYRSPQGVKTEHEILRIFESDRGRIINSPAIRRLQQKT
QVFPAVRTRLTHSMEVQQVGRYIAKEILSRLKELKLLEAYGLDELTGPFE
SIVEMSCLMHDIGNPPFGHFGEAAINDWFRQRLHPEDAESQPLDRCSVAA
LRLREEPLNELRRKIRQDLCHFEGNAQGIRLVHTLMRMNLTWAQVGGILK
YTRPAWWRGETPETHHYLMKKPGYYLSEEAYIARLRKELNLALYSRFPLT
WIMEAADDISYCVADLEDAVEKRIFTVEQLYHHLHEAWGFSLVVENAWEK
STEDQFFMYLRVNTLNKLVPYAAQRFIDNLPAIFAGTFNHALLASECSDL
LKLYKNVAVKHVFSHPDVERLELQGYRVISGLLEIYRPLLSLSLSDFTEL
VEKERVKRFPIESRLFHKLSTRHRLAYVEAVSKLPSDSPEFPLWEYYYRC
RLLQDYISGMTDLYAWDEYRRLMAVE
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 chain7u67 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7u67 Mechanism by which T7 bacteriophage protein Gp1.2 inhibits Escherichia coli dGTPase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q53 K232 Y272 F391
Binding residue
(residue number reindexed from 1)		Q51 K221 Y261 F363
Annotation score3
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7u67, PDBe:7u67, PDBj:7u67
PDBsum7u67
PubMed36067314
UniProtP15723|DGTP_ECOLI Deoxyguanosinetriphosphate triphosphohydrolase (Gene Name=dgt)

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