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Structure paper

TitleTunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 113, Page E6080-E6088, Year 2016
Publish dateFeb 19, 2016 (structure data deposition date)
AuthorsMaciag, J.J. / Mackenzie, S.H. / Tucker, M.B. / Schipper, J.L. / Swartz, P. / Clark, A.C.
External linksProc. Natl. Acad. Sci. USA / PubMed:27681633
MethodsX-ray diffraction
Resolution1.38 - 2.7 Å
Structure data

PDB-5i9b:
Caspase 3 V266A
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-5i9t:
Caspase 3 V266C
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5iab:
Caspase 3 V266D
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-5iae:
Caspase 3 V266F
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5iag:
Caspase 3 V266Q
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5iaj:
Caspase 3 V266L
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5iak:
Caspase 3 V266S
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5ian:
Caspase 3 V266N
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5iar:
Caspase 3 V266W
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-5ias:
Caspase 3 V266Y
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-5ibc:
Caspase 3 V266I
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-5ibp:
Caspase 3 V266M
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5ibr:
Caspase 3 V266K
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-DTT:
2,3-DIHYDROXY-1,4-DITHIOBUTANE

ChemComp-CL:
Unknown entry

ChemComp-AZI:
AZIDE ION

Source
  • homo sapiens (human)
  • unidentified (others)
KeywordsHydrolase/Hydrolase Inhibitor / Allostery / saturation mutagenesis / conformational selection / native ensemble / protein solvation / protein structure / protein dynamics / Hydrolase-Hydrolase Inhibitor complex

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