Browse entries in the PDBbind-CN Database

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Related entries of code: 4pop
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3rlbRCSB PDB    PDBbind192aa, >3RLB_1|Chains... *
4povRCSB PDB    PDBbind192aa, >4POV_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
4povRCSB PDB    PDBbind2VY

Entry Information
PDB ID4pop
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameThiamine transporter ThiT
Ligand Name2VY
EC.Number E.C.-.-.-.-
Resolution 2.2(Å)
Affinity (Kd/Ki/IC50)Kd=7.44nM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Chembiochem Vol. 16: pp. 819-826
Ligand Properties
Formula C12H15N3OS
Molecular Weight 249.332
Exact Mass 249.094
No. of atoms 32
No. of bonds 33
Polar Surface Area 100.27
LOGP Value 1.37      (Computed with XLOGP3)
2.40      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 4
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): A2RI47  
Entrez Gene IDNCBI Entrez Gene ID: 61108638  
ASDInformation of known allosteric effects of PDB entries

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