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Related entries of code: 3spk
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3so9RCSB PDB    PDBbind99aa, >3SO9:B|PDBID|CHAIN|... at 100%
4gyeRCSB PDB    PDBbind99aa, >4GYE:B|PDBID|CHAIN|... at 100%
4gzfRCSB PDB    PDBbind99aa, >4GZF:B|PDBID|CHAIN|... at 100%
4l1aRCSB PDB    PDBbind99aa, >4L1A:B|PDBID|CHAIN|... at 97%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1d4yRCSB PDB    PDBbindTPV
2o4lRCSB PDB    PDBbindTPV
2o4nRCSB PDB    PDBbindTPV
2o4pRCSB PDB    PDBbindTPV
6difRCSB PDB    PDBbindTPV
6dilRCSB PDB    PDBbindTPV

Entry Information
PDB ID3spk
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameMDR HIV-1 protease variant, MDR 769 82T
Ligand NameTPV
EC.Number E.C.3.4.23.16
Resolution 1.24(Å)
Affinity (Kd/Ki/IC50)IC50=3.02nM
Release Year2011
Protein/NA SequenceCheck fasta file
Primary Reference (2011) Biochem.Biophys.Res.Commun. Vol. 412: pp. 737-742
Ligand Properties
Formula C31H33F3N2O5S
Molecular Weight 602.664
Exact Mass 602.206
No. of atoms 75
No. of bonds 78
Polar Surface Area 110.81
LOGP Value 6.75      (Computed with XLOGP3)
7.85      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 11
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 4
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): Q000H7  
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

 
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