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Related entries of code: 2qk8
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3fl8RCSB PDB    PDBbind166aa, >3FL8_1|Chains... *
3fl9RCSB PDB    PDBbind166aa, >3FL9_1|Chains... at 100%
4elbRCSB PDB    PDBbind166aa, >4ELB_1|Chains... at 100%
4eleRCSB PDB    PDBbind166aa, >4ELE_1|Chains... at 100%
4elfRCSB PDB    PDBbind166aa, >4ELF_1|Chains... at 100%
4elgRCSB PDB    PDBbind166aa, >4ELG_1|Chains... at 100%
4elhRCSB PDB    PDBbind166aa, >4ELH_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1ao8RCSB PDB    PDBbindMTX
1dhiRCSB PDB    PDBbindMTX
1dhjRCSB PDB    PDBbindMTX
2drcRCSB PDB    PDBbindMTX
3eigRCSB PDB    PDBbindMTX
3qxtRCSB PDB    PDBbindMTX
3qxvRCSB PDB    PDBbindMTX
4kn0RCSB PDB    PDBbindMTX
5j7wRCSB PDB    PDBbindMTX
Entry Information
PDB ID2qk8
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameBacillus anthracis dihydrofolate reductase
Ligand NameMTX
EC.Number E.C.1.5.1.3
Resolution 2.4(Å)
Affinity (Kd/Ki/IC50)IC50=12.2nM
Release Year2007
Protein/NA SequenceCheck fasta file
Primary Reference J.Med.Chem. 50: 4374-4381; Antimicrobial Agents and Chemotherapy, 48: 4643-4649
Ligand Properties
Formula C20H22N8O5
Molecular Weight 454.439
Exact Mass 454.171
No. of atoms 55
No. of bonds 57
Polar Surface Area 210.54
LOGP Value 1.87      (Computed with XLOGP3)
1.82      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 9
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 13
No. of Rings: 3
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): Q81R22  
Entrez Gene IDNCBI Entrez Gene ID: 45022130  61737481  
ASDInformation of known allosteric effects of PDB entries
 
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