Structure of PDB 6ut7 Chain I Binding Site BS01

Receptor Information
>6ut7 Chain I (length=392) Species: 187878 (Thermococcus gammatolerans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIKEDYFRVDMLLNKKGQVILYGPPGTGKTWIARKYVVEETNEKTPGNKW
EFITFHQSYSYEEFIEGFRPRTDNEEKIRYVVEDGIFKKIALRALVKGLF
ELEDATIGKDKIHRLYILLTKKEPLSPTEYEEYLRLKRYLWELVGGLPKD
KLKNLTPKFYLIIDEINRGNISKIFGELITLLEKDKRLGGENQLIVRLPY
SGEPFAVPPNLYIIGTMNTADRSIALLDVALRRRFAFIEVEPRPEFLEKE
NLKKIREKKLKTEDRKRLNEKLNELFSKLGNDNYFLKTLLEKINVRITVV
KDRDHRIGHSYFLNVETVEDLHHVWYYEVLPLLMEYFYNDWETIKWVLNE
KGKEHGNVFFEKLRLTGPNGEEAYQLKVLEGDAFIGALKRII
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 chain6ut7 Chain I 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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PDB6ut7 Structural asymmetry governs the assembly and GTPase activity of McrBC restriction complexes
Resolution4.26 Å
Binding residue
(original residue number in PDB)		T219 G220 K221 T222 W223 E357 K450 H501 S502 L505
Binding residue
(residue number reindexed from 1)		T27 G28 K29 T30 W31 E165 K258 H309 S310 L313
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:6ut7, PDBe:6ut7, PDBj:6ut7
PDBsum6ut7
PubMed33219217
UniProtC5A3Z3

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