Browse entries in the PDBbind-CN Database

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Related entries of code: 4u6r
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
3p23RCSB PDB    PDBbind432aa, >3P23_1|Chains... at 99%
4pl3RCSB PDB    PDBbind435aa, >4PL3_1|Chains... at 91%
4pl4RCSB PDB    PDBbind435aa, >4PL4_1|Chains... at 91%
4pl5RCSB PDB    PDBbind435aa, >4PL5_1|Chains... at 91%
4yz9RCSB PDB    PDBbind405aa, >4YZ9_1|Chains... at 99%
4yzcRCSB PDB    PDBbind405aa, >4YZC_1|Chains... at 99%
4z7hRCSB PDB    PDBbind416aa, >4Z7H_1|Chains... at 99%
6hx1RCSB PDB    PDBbind403aa, >6HX1_1|Chain... at 99%
6hv0RCSB PDB    PDBbind416aa, >6HV0_1|Chain... 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 ID4u6r
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameSerine/threonine-protein kinase/endoribonuclease IRE1
Ligand Name3E4
EC.Number E.C.2.7.11.1
Resolution 2.5(Å)
Affinity (Kd/Ki/IC50)IC50=14nM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Acs Med.Chem.Lett. Vol. 6: pp. 68-72
Ligand Properties
Formula C32H32ClN6O3S
Molecular Weight 616.153
Exact Mass 615.195
No. of atoms 75
No. of bonds 80
Polar Surface Area 142.12
LOGP Value 6.13      (Computed with XLOGP3)
7.44      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 5
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 6
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): O75460  
Entrez Gene IDNCBI Entrez Gene ID: 2081  
ASDInformation of known allosteric effects of PDB entries
 
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