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: 4wp7
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4wpnRCSB PDB    PDBbind501aa, >4WPN_1|Chain... at 99%
5l2mRCSB PDB    PDBbind501aa, >5L2M_1|Chain... at 99%
5l2nRCSB PDB    PDBbind501aa, >5L2N_1|Chain... at 99%
5l2oRCSB PDB    PDBbind501aa, >5L2O_1|Chains... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4wp7
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameRetinal dehydrogenase 1, human ALDH1A1
Ligand Name3SR
EC.Number E.C.1.2.1.36
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)IC50=0.80uM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 1964-1975
Ligand Properties
Formula C22H31N6O4
Molecular Weight 443.519
Exact Mass 443.241
No. of atoms 63
No. of bonds 66
Polar Surface Area 99.71
LOGP Value 1.39      (Computed with XLOGP3)
1.12      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 7
No. of Nitrogen and Oxygen Atoms: 10
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): P00352  
Entrez Gene IDNCBI Entrez Gene ID: 216  
ASDInformation of known allosteric effects of PDB entries

 
This site has been visited times since Nov 2007.


Copyright ©2007-2024    涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃    缃戠珯澶囨鍙凤細娌狪CP澶2021015625鍙-3    娌叕缃戝畨澶囷細姝e湪鐢宠涓


Technical Support锛堟妧鏈敮鎸侊級: yingsaisi@foxmail.com