Browse entries in the PDBbind-CN Database

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Related entries of code: 4itj
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4ithRCSB PDB    PDBbind294aa, >4ITH_1|Chains... at 100%
4itiRCSB PDB    PDBbind294aa, >4ITI_1|Chains... at 100%
5hx6RCSB PDB    PDBbind303aa, >5HX6_1|Chains... *
5tx5RCSB PDB    PDBbind303aa, >5TX5_1|Chains... at 100%
6c3eRCSB PDB    PDBbind297aa, >6C3E_1|Chains... at 98%
6c4dRCSB PDB    PDBbind297aa, >6C4D_1|Chains... at 98%
6rlnRCSB PDB    PDBbind303aa, >6RLN_1|Chains... at 100%
6r5fRCSB PDB    PDBbind303aa, >6R5F_1|Chains... at 100%
6ocqRCSB PDB    PDBbind303aa, >6OCQ_1|Chains... at 100%
6nyhRCSB PDB    PDBbind296aa, >6NYH_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 ID4itj
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameReceptor-interacting serine/threonine-protein kinase 1 (C34A, C127A, C233A, C240A mutation)
Ligand Name1HX
EC.Number E.C.2.7.11.1
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)IC50=377.2nM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Structure Vol. 21: pp. 493-499
Ligand Properties
Formula C15H13ClFN3O
Molecular Weight 305.735
Exact Mass 305.073
No. of atoms 34
No. of bonds 35
Polar Surface Area 57.82
LOGP Value 2.95      (Computed with XLOGP3)
3.57      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 4
No. of Rings: 2
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): Q13546  
Entrez Gene IDNCBI Entrez Gene ID: 8737  
ASDInformation of known allosteric effects of PDB entries
 
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