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: 1ctr
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1qiwRCSB PDB    PDBbind148aa, >1qiw_B... at 100%
1xa5RCSB PDB    PDBbind148aa, >1xa5_A... at 100%
2vayRCSB PDB    PDBbind146aa, >2vay_A... at 100%
2w73RCSB PDB    PDBbind17aa, >2w73_O... at 100%
3if7RCSB PDB    PDBbind148aa, >3if7_A... at 100%
4q5uRCSB PDB    PDBbind149aa, >4q5u_A... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID1ctr
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namehuman calmodulin (CaM)
Ligand NameTFP
EC.Number E.C.-.-.-.-
Resolution 2.45(Å)
Affinity (Kd/Ki/IC50)Kd=1uM
Release Year1994
Protein/NA SequenceCheck fasta file
Primary Reference(2008) J. Med. Chem., Vol.51, pp.3081-3093
Ligand Properties
Formula C21H20F3N3S
Molecular Weight 403.464
Exact Mass 403.133
No. of atoms 48
No. of bonds 51
Polar Surface Area 38.4
LOGP Value 5.25      (Computed with XLOGP3)
6.17      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 0
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 3
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): P62158  
Entrez Gene IDNCBI Entrez Gene ID: 801  805  808  
ASDInformation of known allosteric effects of PDB entries

 
This site has been visited times since Nov 2007.


Address: LingLing Road 345, Shanghai, 200032, China      ICP NO: Shanghai-05005485-2
Group Leader: wangrx@mail.sioc.ac.cn      Tel: +86-21-54925128      Webmaster: liuhai@mail.sioc.ac.cn
Copyright ©2007-2013    Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences