Browse entries in the PDBbind-CN Database

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Related entries of code: 4whs
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1ykpRCSB PDB    PDBbind200aa, >1YKP_1|Chains... *
3pcbRCSB PDB    PDBbind200aa, >3PCB_1|Chains... at 100%
3pccRCSB PDB    PDBbind200aa, >3PCC_1|Chains... at 100%
3pceRCSB PDB    PDBbind200aa, >3PCE_1|Chains... at 100%
3pcfRCSB PDB    PDBbind200aa, >3PCF_1|Chains... at 100%
3pcgRCSB PDB    PDBbind200aa, >3PCG_1|Chains... at 100%
3pchRCSB PDB    PDBbind200aa, >3PCH_1|Chains... at 100%
3pcjRCSB PDB    PDBbind200aa, >3PCJ_1|Chains... at 100%
3pckRCSB PDB    PDBbind200aa, >3PCK_1|Chains... at 100%
3pcnRCSB PDB    PDBbind200aa, >3PCN_1|Chains... at 100%
4whqRCSB PDB    PDBbind200aa, >4WHQ_1|Chains... at 100%
4whrRCSB PDB    PDBbind200aa, >4WHR_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4whqRCSB PDB    PDBbind3N8
4whrRCSB PDB    PDBbind3N8
Entry Information
PDB ID4whs
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameProtocatechuate 3,4-dioxygenase alpha chain 3,4-PCD
Ligand Name3N8
EC.Number E.C.1.13.11.3
Resolution 1.35(Å)
Affinity (Kd/Ki/IC50)Kd=75uM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Proc.Natl.Acad.Sci.USA Vol. 112: pp. 388-393
Ligand Properties
Formula C6H5FO2
Molecular Weight 128.101
Exact Mass 128.027
No. of atoms 14
No. of bonds 14
Polar Surface Area 40.46
LOGP Value 1.31      (Computed with XLOGP3)
1.24      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 2
No. of Rings: 1
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): P00436  P00437  
Entrez Gene IDNCBI Entrez Gene ID: 45522229  
ASDInformation of known allosteric effects of PDB entries
 
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