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Related entries of code: 4iti
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4ithRCSB PDB    PDBbind294aa, >4ITH_1|Chains... at 100%
4itjRCSB PDB    PDBbind294aa, >4ITJ_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 ID4iti
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameReceptor-interacting serine/threonine-protein kinase 1 (C34A, C127A, C233A, C240A mutation)
Ligand Name1HW
EC.Number E.C.2.7.11.1
Resolution 2.86(Å)
Affinity (Kd/Ki/IC50)IC50=439.5nM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Structure Vol. 21: pp. 493-499
Ligand Properties
Formula C21H18F4N2O4
Molecular Weight 438.372
Exact Mass 438.120
No. of atoms 49
No. of bonds 52
Polar Surface Area 71.36
LOGP Value 3.73      (Computed with XLOGP3)
2.95      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 6
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): Q13546  
Entrez Gene IDNCBI Entrez Gene ID: 8737  
ASDInformation of known allosteric effects of PDB entries
 
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