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Related entries of code: 4yve
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2esmRCSB PDB    PDBbind415aa, >2ESM_1|Chains... at 98%
2etkRCSB PDB    PDBbind415aa, >2ETK_1|Chains... at 98%
2etrRCSB PDB    PDBbind415aa, >2ETR_1|Chains... at 98%
3d9vRCSB PDB    PDBbind415aa, >3D9V_1|Chains... at 98%
3nczRCSB PDB    PDBbind415aa, >3NCZ_1|Chains... at 98%
3ndmRCSB PDB    PDBbind415aa, >3NDM_1|Chains... at 98%
3tv7RCSB PDB    PDBbind410aa, >3TV7_1|Chains... at 100%
3twjRCSB PDB    PDBbind410aa, >3TWJ_1|Chains... at 100%
3v8sRCSB PDB    PDBbind410aa, >3V8S_1|Chains... at 100%
4w7pRCSB PDB    PDBbind411aa, >4W7P_1|Chains... at 98%
4yvcRCSB PDB    PDBbind415aa, >4YVC_1|Chains... at 98%
5bmlRCSB PDB    PDBbind415aa, >5BML_1|Chains... at 98%
5hvuRCSB PDB    PDBbind415aa, >5HVU_1|Chains... at 98%
5kksRCSB PDB    PDBbind415aa, >5KKS_1|Chains... at 98%
5kktRCSB PDB    PDBbind415aa, >5KKT_1|Chains... at 98%
5uzjRCSB PDB    PDBbind415aa, >5UZJ_1|Chains... at 98%
6e9wRCSB PDB    PDBbind443aa, >6E9W_1|Chains... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4yve
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameRho-associated protein kinase 1, ROCK 1
Ligand Name4KK
EC.Number E.C.2.7.11.1
Resolution 3.4(Å)
Affinity (Kd/Ki/IC50)Ki=100nM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) J.Med.Chem. Vol. 58: pp. 5028-5037
Ligand Properties
Formula C17H15N3O2S
Molecular Weight 325.385
Exact Mass 325.088
No. of atoms 38
No. of bonds 40
Polar Surface Area 92.35
LOGP Value 2.62      (Computed with XLOGP3)
3.47      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 3
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 5
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): Q13464  
Entrez Gene IDNCBI Entrez Gene ID: 6093  
ASDInformation of known allosteric effects of PDB entries
 
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