Browse entries in the PDBbind-CN Database

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Related entries of code: 3qa2
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3nc9RCSB PDB    PDBbind313aa, >3NC9_1|Chains... *
3q92RCSB PDB    PDBbind313aa, >3Q92_1|Chains... at 100%
3qaiRCSB PDB    PDBbind313aa, >3QAI_1|Chains... at 100%
3ro4RCSB PDB    PDBbind313aa, >3RO4_1|Chains... at 100%
5wbmRCSB PDB    PDBbind313aa, >5WBM_1|Chains... at 100%
5wboRCSB PDB    PDBbind313aa, >5WBO_1|Chains... at 100%
5wbpRCSB PDB    PDBbind313aa, >5WBP_1|Chains... at 100%
5wbqRCSB PDB    PDBbind313aa, >5WBQ_1|Chains... at 100%
5wbrRCSB PDB    PDBbind313aa, >5WBR_1|Chains... at 100%
5wbzRCSB PDB    PDBbind313aa, >5WBZ_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 ID3qa2
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameKetohexokinase
Ligand NameXNA
EC.Number E.C.2.7.1.3
Resolution 2.52(Å)
Affinity (Kd/Ki/IC50)IC50=210nM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2011) ACS MED.CHEM.LETT. Vol. 2: pp. 538-543
Ligand Properties
Formula C21H27N8
Molecular Weight 391.493
Exact Mass 391.236
No. of atoms 56
No. of bonds 60
Polar Surface Area 95.47
LOGP Value 3.01      (Computed with XLOGP3)
3.46      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 8
No. of Rings: 5
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): P50053  
Entrez Gene IDNCBI Entrez Gene ID: 3795  
ASDInformation of known allosteric effects of PDB entries

 
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