Related entries of code: 2it4
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1azmRCSB PDB    PDBbind260aa, >1azm_A... *
2foyRCSB PDB    PDBbind260aa, >2foy_B... at 100%
2nmxRCSB PDB    PDBbind260aa, >2nmx_B... at 100%
2nn1RCSB PDB    PDBbind260aa, >2nn1_B... at 100%
2nn7RCSB PDB    PDBbind260aa, >2nn7_B... at 100%
3lxeRCSB PDB    PDBbind260aa, >3lxe_B... at 100%
4wr7RCSB PDB    PDBbind260aa, >4wr7_B... at 99%
4wupRCSB PDB    PDBbind260aa, >4wup_B... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1nkiRCSB PDB    PDBbindPPF
2rk8RCSB PDB    PDBbindPPF
3t01RCSB PDB    PDBbindPPF

Entry Information
PDB ID2it4
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCarbonic anhydrase 1
Ligand NamePPF
EC.Number E.C.4.2.1.1
Resolution 2(Å)
Affinity (Kd/Ki/IC50)Ki=24.1mM
Release Year2007
Protein/NA SequenceCheck fasta file
Primary ReferenceBioorg. Med. Chem. Lett. 2007, 17, 2210-2215.
Ligand Properties
Formula CH4O5P
Molecular Weight 127.013
Exact Mass 126.980
No. of atoms 11
No. of bonds 10
Polar Surface Area 111.58
LOGP Value -1.26      (Computed with XLOGP3)
-0.60      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 0
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 0
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 0
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
ASDInformation of known allosteric effects of PDB entries

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
 
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