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Related entries of code: 4rlu
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
4rltRCSB PDB    PDBbind147aa, >4RLT_2|Chain... *
4rlwRCSB PDB    PDBbind147aa, >4RLW_2|Chain... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
6ajxRCSB PDB    PDBbindHCC
6ajvRCSB PDB    PDBbindHCC

Entry Information
PDB ID4rlu
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Name(3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis
Ligand NameHCC
EC.Number E.C.
Resolution 2.2(Å)
Affinity (Kd/Ki/IC50)Kd=15.2uM
Release Year2015
Protein/NA SequenceCheck fasta file
Primary Reference (2015) Protein Cell Vol. 6: pp. 504-517
Ligand Properties
Formula C15H12O4
Molecular Weight 256.253
Exact Mass 256.074
No. of atoms 31
No. of bonds 32
Polar Surface Area 77.76
LOGP Value 3.18      (Computed with XLOGP3)
2.70      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
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): P9WFK1  I6WYY7  
Entrez Gene IDNCBI Entrez Gene ID: 45424594  888032  45424595  888031  
ASDInformation of known allosteric effects of PDB entries

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