Browse entries in the PDBbind-CN Database

Display Options: Structure:  

Goto PDB code:

3D presentation of molecule is powered by 3Dmol, which supports all modern browsers and mobile devices via WebGL.

Hold mouse button: left to rotate,middle to shift,right to zoom

Related entries of code: 4l1a
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3so9RCSB PDB    PDBbind99aa, >3SO9:B|PDBID|CHAIN|... at 100%
3spkRCSB PDB    PDBbind99aa, >3SPK:B|PDBID|CHAIN|... at 100%
4gyeRCSB PDB    PDBbind99aa, >4GYE:B|PDBID|CHAIN|... at 100%
4gzfRCSB PDB    PDBbind99aa, >4GZF:B|PDBID|CHAIN|... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1muiRCSB PDB    PDBbindAB1
2o4sRCSB PDB    PDBbindAB1
2q5kRCSB PDB    PDBbindAB1
2qhcRCSB PDB    PDBbindAB1
2rkfRCSB PDB    PDBbindAB1
2rkgRCSB PDB    PDBbindAB1
3ogqRCSB PDB    PDBbindAB1
6dj1RCSB PDB    PDBbindAB1
6dj2RCSB PDB    PDBbindAB1

Entry Information
PDB ID4l1a
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namemulti-drug resistant (MDR) 769 HIV-1 protease
Ligand NameAB1
EC.Number E.C.-.-.-.-
Resolution 1.9(Å)
Affinity (Kd/Ki/IC50)IC50=5.39nM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Biochem.Biophys.Res.Commun. Vol. 437: pp. 199-204
Ligand Properties
Formula C37H48N4O5
Molecular Weight 628.801
Exact Mass 628.362
No. of atoms 94
No. of bonds 97
Polar Surface Area 120
LOGP Value 5.92      (Computed with XLOGP3)
5.38      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 18
No. of Nitrogen and Oxygen Atoms: 9
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

This site has been visited times since Nov 2007.

Address: 826 Zhangheng Road, Shanghai 201203, People's Republic of China      ICP NO: Shanghai-05005485-2
Group Leader:      Tel: +86-21-54925128      Webmaster:
Copyright ©2007-2020    Department of Medicinal Chemistry, School of Pharmacy, Fudan University, P.R. China