Structure of PDB 6ut6 Chain E Binding Site BS01
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 D 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)
D300 K301 R348 R349
Binding residue
(residue number reindexed from 1)
D136 K137 R184 R185
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
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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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