Browse entries in the PDBbind-CN Database

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Related entries of code: 4kqq
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4kqoRCSB PDB    PDBbind564aa, >4KQO_1|Chains... *
4kqrRCSB PDB    PDBbind564aa, >4KQR_1|Chains... at 100%
4l0lRCSB PDB    PDBbind537aa, >4L0L_1|Chain... at 98%
4oolRCSB PDB    PDBbind538aa, >4OOL_1|Chain... at 98%
6un1RCSB PDB    PDBbind533aa, >6UN1_1|Chain... at 99%
6un3RCSB PDB    PDBbind533aa, >6UN3_1|Chain... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4kqrRCSB PDB    PDBbindVPP

Entry Information
PDB ID4kqq
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NamePenicillin-binding protein 3
Ligand NameVPP
EC.Number E.C.-.-.-.-
Resolution 2.1(Å)
Affinity (Kd/Ki/IC50)IC50=126uM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Acs Chem.Biol. Vol. 8: pp. 2112-2116
Ligand Properties
Formula C23H30N5O8S
Molecular Weight 536.578
Exact Mass 536.182
No. of atoms 67
No. of bonds 69
Polar Surface Area 215.33
LOGP Value 0.48      (Computed with XLOGP3)
0.79      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 9
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): G3XD46  
Entrez Gene IDNCBI Entrez Gene ID: 881247  
ASDInformation of known allosteric effects of PDB entries

 
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