› 5e83

X-ray diffraction
1.8Å resolution

CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT440, CO-CRYSTALLIZATION EXPERIMENT

Released:
DOI: 10.2210/pdb5e83/pdb
PDB entry 5e83 coloured by chain, front view.
PDB entry 5e83 coloured by chain, side view.
PDB entry 5e83 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
GBT440 increases haemoglobin oxygen affinity, reduces sickling and prolongs RBC half-life in a murine model of sickle cell disease.
Oksenberg D, Dufu K, Patel MP, Chuang C, Li Z, Xu Q, Silva-Garcia A, Zhou C, Hutchaleelaha A, Patskovska L, Patskovsky Y, Almo SC, Sinha U, Metcalf BW, Archer DR
Br J Haematol 175 141-53 (2016)
PMID: 27378309

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-159519 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Hemoglobin subunit alpha Chains: A, C
Molecule details ›
Chains: A, C
Length: 141 amino acids
Theoretical weight: 15.15 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P69905 (Residues: 2-142; Coverage: 99%)
Gene names: HBA1, HBA2
Sequence domains: Globin
Structure domains: Globins
Hemoglobin subunit beta Chains: B, D
Molecule details ›
Chains: B, D
Length: 146 amino acids
Theoretical weight: 15.86 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P68871 (Residues: 2-147; Coverage: 99%)
Gene name: HBB
Sequence domains: Globin
Structure domains: Globins

Ligands and Environments

5 bound ligands:
Ligand HEM 4 x HEM
Ligand CMO 4 x CMO
Ligand 5L7 1 x 5L7
Ligand GOL 3 x GOL
Ligand UNL 1 x UNL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P212121
Unit cell:
a: 58.777Å b: 59.104Å c: 170.26Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.177 0.208

Quick links

Citations

29 review citations

Drugging the 'undruggable' cancer targets.
Dang et al. (2017)
28 more

4 mentions without citation

An update on the discovery and development of reversible covalent inhibitors.
Faridoon et al. (2023)
3 more