Structure of PDB 6ut5 Chain D Binding Site BS02

Receptor Information
>6ut5 Chain D (length=395) Species: 187878 (Thermococcus gammatolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHNIKEDYFRVDMLLNKKGQVILYGPPGTGKTWIARKYVVEETNEKTPGN
KWEFITFHQSYSYEEFIEGFRPRTDNEEKIRYVVEDGIFKKIALRALVKG
LFELEDATIGKDKIHRLYILLTKKEPLSPTEYEEYLRLKRYLWELVGGLP
KDKLKNLTPKFYLIIDEINRGNISKIFGELITLLEKDKRLGGENQLIVRL
PYSGEPFAVPPNLYIIGTMNTADRSIALLDVALRRRFAFIEVEPRPEFLE
KENLKKIREKKLKTEDRKRLNEKLNELFSKLGNDNYFLKTLLEKINVRIT
VVKDRDHRIGHSYFLNVETVEDLHHVWYYEVLPLLMEYFYNDWETIKWVL
NEKGKEHGNVFFEKLRLTGPNGEEAYQLKVLEGDAFIGALKRIIS
Ligand information
Ligand IDGSP
InChIInChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
ACDLabs 10.04S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O13 P3 S
Name5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBLCHEMBL1204628
DrugBankDB01864
ZINCZINC000008217391
PDB chain6ut5 Chain D Residue 701 [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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PDB6ut5 Structural asymmetry governs the assembly and GTPase activity of McrBC restriction complexes
Resolution2.44 Å
Binding residue
(original residue number in PDB)		N193 P217 G218 G220 K221 T222 W223 F438 S502 L505
Binding residue
(residue number reindexed from 1)		N3 P27 G28 G30 K31 T32 W33 F248 S312 L315
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004519 endonuclease activity
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6ut5, PDBe:6ut5, PDBj:6ut5
PDBsum6ut5
PubMed33219217
UniProtC5A3Z3

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