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Related entries of code: 5ckr
Entries with 90% protein sequence similarity cutoff in PDBbind
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No similar entries are found!
Complexes with the same small molecule ligand
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No complexes with the same small molecule ligand are found!

Entry Information
PDB ID5ckr
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameMraY from Aquifex aeolicus (MraYAA)
Ligand Name57M
EC.Number E.C.2.7.8.13
Resolution 2.95(Å)
Affinity (Kd/Ki/IC50)Kd=17.2nM
Release Year2016
Protein/NA SequenceCheck fasta file
Primary Reference (2016) Nature Vol. 533: pp. 557-560
Ligand Properties
Formula C37H64N11O16
Molecular Weight 918.968
Exact Mass 918.453
No. of atoms 128
No. of bonds 131
Polar Surface Area 433.67
LOGP Value -6.77      (Computed with XLOGP3)
-6.02      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 11
No. of Hydrogen Bond Acceptors: 13
No. of Rotatable Bonds: 28
No. of Nitrogen and Oxygen Atoms: 27
No. of Rings: 4
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
UniProtKB ACUniProt accession number (AC): O66465  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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