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Related entries of code: 3s45
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1hiiRCSB PDB    PDBbind99aa, >1HII_1|Chains... *
1hshRCSB PDB    PDBbind99aa, >1HSH_1|Chains... at 100%
1idaRCSB PDB    PDBbind99aa, >1IDA_1|Chains... at 100%
1idbRCSB PDB    PDBbind99aa, >1IDB_1|Chains... at 100%
1ivpRCSB PDB    PDBbind99aa, >1IVP_1|Chains... at 98%
1jldRCSB PDB    PDBbind99aa, >1JLD_1|Chains... at 100%
2mipRCSB PDB    PDBbind99aa, >2MIP_1|Chains... at 100%
5upjRCSB PDB    PDBbind99aa, >5UPJ_1|Chains... at 98%
6upjRCSB PDB    PDBbind99aa, >6UPJ_1|Chains... at 98%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1hpvRCSB PDB    PDBbind478
1t7jRCSB PDB    PDBbind478
3ekpRCSB PDB    PDBbind478
3ekvRCSB PDB    PDBbind478
3nu3RCSB PDB    PDBbind478
3nu4RCSB PDB    PDBbind478
3nu5RCSB PDB    PDBbind478
3nu6RCSB PDB    PDBbind478
3nu9RCSB PDB    PDBbind478
3nujRCSB PDB    PDBbind478
3nuoRCSB PDB    PDBbind478
3s43RCSB PDB    PDBbind478
3sm2RCSB PDB    PDBbind478
5kr0RCSB PDB    PDBbind478
Entry Information
PDB ID3s45
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Namewild-type HIV-2 protease
Ligand Name478
EC.Number E.C.3.4.23.47
Resolution 1.51(Å)
Affinity (Kd/Ki/IC50)Ki=3.24nM
Release Year2012
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Protein Sci. Vol. 21: pp. 339-350
Ligand Properties
Formula C25H35N3O6S
Molecular Weight 505.627
Exact Mass 505.225
No. of atoms 70
No. of bonds 72
Polar Surface Area 139.57
LOGP Value 2.89      (Computed with XLOGP3)
4.46      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 14
No. of Nitrogen and Oxygen Atoms: 9
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): Q9W9R3  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries
 
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