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Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4

X-ray diffraction
1.9Å resolution
PDB entry 3n86 coloured by chain, front view.
PDB entry 3n86 coloured by chain, side view.
PDB entry 3n86 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Assembly composition:
homo dodecamer (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: 3-dehydroquinate dehydratase
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Multimeric state: homo dodecamer
Accessible surface area: 53564.94 Å2
Buried surface area: 27290.8 Å2
Dissociation area: 7,873.36 Å2
Dissociation energy (ΔGdiss): 42.98 kcal/mol
Dissociation entropy (TΔSdiss): 68.37 kcal/mol
Symmetry number: 12
PDBe Complex ID: PDB-CPX-162016
Assembly 2
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Assembly Name: 3-dehydroquinate dehydratase
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Multimeric state: homo dodecamer
Accessible surface area: 54058.08 Å2
Buried surface area: 27246.84 Å2
Dissociation area: 7,819.06 Å2
Dissociation energy (ΔGdiss): 34.52 kcal/mol
Dissociation entropy (TΔSdiss): 68.39 kcal/mol
Symmetry number: 12
PDBe Complex ID: PDB-CPX-162016

Macromolecules

3-dehydroquinate dehydratase
Chains: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X
Length: 147 amino acids
Theoretical weight: 15.81 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WPX7 (Residues: 1-147; Coverage: 100%)
Gene names: MTCY159.19, Rv2537c, aroD, aroQ
Pfam: Dehydroquinase class II
InterPro:
CATH: Dehydroquinase, class II
3-dehydroquinate dehydratase in PDB entry 3n86, assembly 1, front view.
3-dehydroquinate dehydratase in PDB entry 3n86, assembly 1, side view.
3-dehydroquinate dehydratase in PDB entry 3n86, assembly 1, top view.
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