Structure of PDB 6ut6 Chain E Binding Site BS02
Receptor Information
>6ut6 Chain E (length=292) Species:
83333
(Escherichia coli K-12) [
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TESYCLEDALNDLFIPETTIETILKRLTIKKNIILQGPPGVGKTFVARRL
AYLLTGEKAPQRVNMVQFHQSYSYEDFIQGYRPNGVGFRRKDGIFYNFCQ
QAKEQPEKKYIFIIDEINRANLSKVFGEVMMLMEHDKRGENWSVPLTYSE
NDEERFYVPENVYIIGLMNTADRSLAVVDYALRRRFSFIDIEPGFDTPQF
RNFLLNKKAEPSFVESLCQKMNELNQEISKEATILGKGFRIGHSYFCCGL
EDGTSPDTQWLNEIVMTDIAPLLEEYFFDDPYKQQKWTNKLL
Ligand information
Ligand ID
GSP
InChI
InChI=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
InChIKey
XOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341
NC1=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 1.5.0
c1nc2c(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 3.341
NC1=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 10.04
S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
Formula
C10 H16 N5 O13 P3 S
Name
5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBL
CHEMBL1204628
DrugBank
DB01864
ZINC
ZINC000008217391
PDB chain
6ut6 Chain E Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
6ut6
Structural asymmetry governs the assembly and GTPase activity of McrBC restriction complexes
Resolution
3.28 Å
Binding residue
(original residue number in PDB)
D176 L177 F178 P203 G204 G206 K207 T208 F209 H407 S408
Binding residue
(residue number reindexed from 1)
D12 L13 F14 P39 G40 G42 K43 T44 F45 H243 S244
Annotation score
3
Enzymatic activity
Enzyme Commision number
3.1.21.-
Gene Ontology
Molecular Function
GO:0003677
DNA binding
GO:0003924
GTPase activity
GO:0004519
endonuclease activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0005525
GTP binding
GO:0010385
double-stranded methylated DNA binding
GO:0016887
ATP hydrolysis activity
GO:0042802
identical protein binding
GO:0044729
hemi-methylated DNA-binding
Biological Process
GO:0009307
DNA restriction-modification system
Cellular Component
GO:1905348
endonuclease complex
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:6ut6
,
PDBe:6ut6
,
PDBj:6ut6
PDBsum
6ut6
PubMed
33219217
UniProt
P15005
|MCRB_ECOLI Type IV methyl-directed restriction enzyme EcoKMcrB subunit (Gene Name=mcrB)
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