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Related entries of code: 4bah
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4bakRCSB PDB    PDBbind12aa, >4BAK:D|PDBID|CHAIN|... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1k1pRCSB PDB    PDBbindMEL
1k22RCSB PDB    PDBbindMEL

Entry Information
PDB ID4bah
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameTHROMBIN
Ligand NameMEL
EC.Number E.C.3.4.21.5
Resolution 1.94(Å)
Affinity (Kd/Ki/IC50)Ki=2.01nM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) Biochemistry Vol. 52: pp. 613
Ligand Properties
Formula C22H33N5O4
Molecular Weight 431.529
Exact Mass 431.253
No. of atoms 64
No. of bonds 66
Polar Surface Area 154.93
LOGP Value 1.52      (Computed with XLOGP3)
-1.01      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 11
No. of Nitrogen and Oxygen Atoms: 9
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): P01050  P00734  
Entrez Gene IDNCBI Entrez Gene ID: 2147  
ASDInformation of known allosteric effects of PDB entries

 
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