Structure of PDB 6ut3 Chain D Binding Site BS02

Receptor Information
>6ut3 Chain D (length=381) Species: 593117 (Thermococcus gammatolerans EJ3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRVDMLLNKKGQVILYGPPGTGKTWIARKYVVEETNEKTPGNKWEFITFH
QSYSYEEFIEGFRPRTIRYVVEDGIFKKIALRALVKGLFELEDATIGKDK
IHRLYILLTKKEPLSPTEYEEYLRLKRYLWELVGGLPKDKLKNLTPKFYL
IIDEINRGNISKIFGELITLLEKDKRLGGENQLIVRLPYSGEPFAVPPNL
YIIGTMNTADRSIALLDVALRRRFAFIEVEPRPEFLEKENLKKIREKKLK
TEDRKRLNEKLNELFSKLGNDNYFLKTLLEKINVRITVVKDRDHRIGHSY
FLNVETVEDLHHVWYYEVLPLLMEYFYNDWETIKWVLNEKGKEHGNVFFE
KLRLTGPNGEEAYQLKVLEGDAFIGALKRII
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 chain6ut3 Chain D Residue 700 [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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PDB6ut3 Structural asymmetry governs the assembly and GTPase activity of McrBC restriction complexes.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		T219 G220 K221 T222 W223 H501 L505
Binding residue
(residue number reindexed from 1)		T21 G22 K23 T24 W25 H298 L302
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:6ut3, PDBe:6ut3, PDBj:6ut3
PDBsum6ut3
PubMed33219217
UniProtC5A3Z3

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