› 4ni0

X-ray diffraction
2.15Å resolution

Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound

Released:
DOI: 10.2210/pdb4ni0/pdb
PDB entry 4ni0 coloured by chain, front view.
PDB entry 4ni0 coloured by chain, side view.
PDB entry 4ni0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of a small molecule that increases hemoglobin oxygen affinity and reduces SS erythrocyte sickling.
Nakagawa A, Lui FE, Wassaf D, Yefidoff-Freedman R, Casalena D, Palmer MA, Meadows J, Mozzarelli A, Ronda L, Abdulmalik O, Bloch KD, Safo MK, Zapol WM
ACS Chem Biol 9 2318-25 (2014)
PMID: 25061917

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 Chain: A
Molecule details ›
Chain: A
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 Chain: B
Molecule details ›
Chain: B
Length: 146 amino acids
Theoretical weight: 15.89 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 CMO 2 x CMO
Ligand HEM 2 x HEM
Ligand 2P3 4 x 2P3
Ligand MBN 3 x MBN
Ligand PO4 3 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P4122
Unit cell:
a: 62.064Å b: 62.064Å c: 173.882Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.234 0.228 0.259

Quick links

Citations

7 review citations

Therapeutic strategies for sickle cell disease: towards a multi-agent approach.
Telen et al. (2019)
6 more

5 mentions without citation

Identification of a small molecule that increases hemoglobin oxygen affinity and reduces SS erythrocyte sickling.
Nakagawa et al. (2014)
4 more