› 6xe7

X-ray diffraction
2Å resolution

Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 2-((2-formyl-3-hydroxyphenoxy)methyl)nicotinate

Released:
DOI: 10.2210/pdb6xe7/pdb
PDB entry 6xe7 coloured by chain, front view.
PDB entry 6xe7 coloured by chain, side view.
PDB entry 6xe7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents.
Pagare PP, Ghatge MS, Chen Q, Musayev FN, Venitz J, Abdulmalik O, Zhang Y, Safo MK
J Med Chem 63 14724-14739 (2020)
PMID: 33205981

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
Hemoglobin subunit beta Chains: B, D
Molecule details ›
Chains: B, D
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

Ligands and Environments

3 bound ligands:
Ligand CMO 4 x CMO
Ligand HEM 4 x HEM
Ligand V2D 2 x V2D
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 62.637Å b: 82.764Å c: 104.769Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.199 0.251

Quick links

Citations

3 review citations

Modulating hemoglobin allostery for treatment of sickle cell disease: current progress and intellectual property.
Pagare et al. (2022)
2 more

2 mentions without citation

Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike.
Tong et al. (2021)
1 more