Browse entries in the PDBbind-CN Database

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Related entries of code: 4xjs
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2pgjRCSB PDB    PDBbind262aa, >2PGJ_1|Chains... *
2pglRCSB PDB    PDBbind262aa, >2PGL_1|Chains... at 99%
3u4hRCSB PDB    PDBbind262aa, >3U4H_1|Chains... at 100%
3u4iRCSB PDB    PDBbind262aa, >3U4I_1|Chains... at 100%
4tmfRCSB PDB    PDBbind257aa, >4TMF_1|Chains... at 99%
4xjtRCSB PDB    PDBbind262aa, >4XJT_1|Chain... at 96%
6edrRCSB PDB    PDBbind257aa, >6EDR_1|Chains... at 98%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID4xjs
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameHuman CD38
Ligand Name733
EC.Number E.C.3.2.2.6
Resolution 2.8(Å)
Affinity (Kd/Ki/IC50)IC50=76nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 7021-7056
Ligand Properties
Formula C18H13Cl3FN3O
Molecular Weight 412.673
Exact Mass 411.011
No. of atoms 39
No. of bonds 41
Polar Surface Area 68.01
LOGP Value 4.93      (Computed with XLOGP3)
6.13      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 3
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): P28907  
Entrez Gene IDNCBI Entrez Gene ID: 952  
ASDInformation of known allosteric effects of PDB entries

 
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