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Design and optimization of new piperidines as renin inhibitors

X-ray diffraction
2.17Å resolution
PDB entry 3oad coloured by chain, front view.
PDB entry 3oad coloured by chain, side view.
PDB entry 3oad coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
hetero dimer (preferred)
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Renin
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Multimeric state: hetero dimer
Accessible surface area: 14678.81 Å2
Buried surface area: 4076.74 Å2
Dissociation area: 1,937.67 Å2
Dissociation energy (ΔGdiss): 26.14 kcal/mol
Dissociation entropy (TΔSdiss): 12.19 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-133566
Assembly 2
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Assembly Name: Renin
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Multimeric state: hetero dimer
Accessible surface area: 15110.26 Å2
Buried surface area: 3954.25 Å2
Dissociation area: 1,909.56 Å2
Dissociation energy (ΔGdiss): 26.11 kcal/mol
Dissociation entropy (TΔSdiss): 12.22 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-133566

Macromolecules

Renin
Chains: A, C
Length: 166 amino acids
Theoretical weight: 18.23 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P00797 (Residues: 67-232; Coverage: 43%)
Gene name: REN
Pfam: Eukaryotic aspartyl protease
InterPro:
CATH: Acid Proteases
Renin in PDB entry 3oad, assembly 1, front view.
Renin in PDB entry 3oad, assembly 1, side view.
Renin in PDB entry 3oad, assembly 1, top view.
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Renin
Chains: B, D
Length: 176 amino acids
Theoretical weight: 19.43 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P00797 (Residues: 237-406; Coverage: 44%)
Gene name: REN
Pfam: Eukaryotic aspartyl protease
InterPro:
CATH: Acid Proteases
Renin in PDB entry 3oad, assembly 1, front view.
Renin in PDB entry 3oad, assembly 1, side view.
Renin in PDB entry 3oad, assembly 1, top view.
Molecule details ›

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