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Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds

X-ray diffraction
2.25Å resolution
PDB entry 1qxd coloured by chain, front view.
PDB entry 1qxd coloured by chain, side view.
PDB entry 1qxd coloured by chain, top view.
Source organism: Homo sapiens
Assemblies composition:
hetero tetramer (preferred)
hetero octamer
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Hemoglobin HbA complex
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Multimeric state: hetero tetramer
Accessible surface area: 22855.46 Å2
Buried surface area: 12287.25 Å2
Dissociation area: 1,562.92 Å2
Dissociation energy (ΔGdiss): 15.23 kcal/mol
Dissociation entropy (TΔSdiss): 13.7 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-159519
Complex Portal ID: CPX-2158
Assembly 2
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Assembly Name: Hemoglobin HbH complex and Hemoglobin subunit alpha
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Multimeric state: hetero octamer
Accessible surface area: 43696.95 Å2
Buried surface area: 26588.48 Å2
Dissociation area: 1,017.6 Å2
Dissociation energy (ΔGdiss): 12.54 kcal/mol
Dissociation entropy (TΔSdiss): 14.01 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-159526

Macromolecules

Hemoglobin subunit alpha
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
Pfam: Globin
InterPro:
CATH: Globins
SCOP: Globins
Hemoglobin subunit alpha in PDB entry 1qxd, assembly 1, front view.
Hemoglobin subunit alpha in PDB entry 1qxd, assembly 1, side view.
Hemoglobin subunit alpha in PDB entry 1qxd, assembly 1, top view.
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Hemoglobin subunit beta
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
Pfam: Globin
InterPro:
CATH: Globins
SCOP: Globins
Hemoglobin subunit beta in PDB entry 1qxd, assembly 1, front view.
Hemoglobin subunit beta in PDB entry 1qxd, assembly 1, side view.
Hemoglobin subunit beta in PDB entry 1qxd, assembly 1, top view.
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