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Related entries of code: 4unq
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1mrnRCSB PDB    PDBbind214aa, >1MRN_1|Chain... *
1mrsRCSB PDB    PDBbind214aa, >1MRS_1|Chain... at 100%
1w2gRCSB PDB    PDBbind214aa, >1W2G_1|Chains... at 100%
1w2hRCSB PDB    PDBbind214aa, >1W2H_1|Chains... at 100%
4unnRCSB PDB    PDBbind214aa, >4UNN_1|Chains... at 99%
4unpRCSB PDB    PDBbind210aa, >4UNP_1|Chain... at 100%
4unrRCSB PDB    PDBbind210aa, >4UNR_1|Chains... at 100%
4unsRCSB PDB    PDBbind210aa, >4UNS_1|Chains... at 100%
5nq5RCSB PDB    PDBbind214aa, >5NQ5_1|Chain... at 100%
5nr7RCSB PDB    PDBbind214aa, >5NR7_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4unq
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameM. Tuberculosis Thymidylate Kinase (Mtb Tmk)
Ligand NameH6D
EC.Number E.C.2.7.4.9
Resolution 2.3(Å)
Affinity (Kd/Ki/IC50)IC50=0.24uM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 753-766
Ligand Properties
Formula C14H10F3N2O3S
Molecular Weight 343.301
Exact Mass 343.036
No. of atoms 33
No. of bonds 34
Polar Surface Area 107.98
LOGP Value 2.68      (Computed with XLOGP3)
2.75      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 2
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): P9WKE1  
Entrez Gene IDNCBI Entrez Gene ID: 888740  
ASDInformation of known allosteric effects of PDB entries

 
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