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TitleCovalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Journal, issue, pagesBiochemistry, Vol. 53, Page 6628-6640, Year 2014
Publish dateApr 22, 2014 (structure data deposition date)
AuthorsCavalier, M.C. / Pierce, A.D. / Wilder, P.T. / Alasady, M.J. / Hartman, K.G. / Neau, D.B. / Foley, T.L. / Jadhav, A. / Maloney, D.J. / Simeonov, A. ...Cavalier, M.C. / Pierce, A.D. / Wilder, P.T. / Alasady, M.J. / Hartman, K.G. / Neau, D.B. / Foley, T.L. / Jadhav, A. / Maloney, D.J. / Simeonov, A. / Toth, E.A. / Weber, D.J.
External linksBiochemistry / PubMed:25268459
MethodsX-ray diffraction
Resolution1.08 - 2.178 Å
Structure data

PDB-4pdz:
Crystal Structure of Calcium-loaded S100B bound to SBi4172
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-4pe0:
Crystal Structure of Calcium-loaded S100B bound to SBi4434
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-4pe1:
Crystal Structure of Calcium-loaded S100B bound to SC124
Method: X-RAY DIFFRACTION / Resolution: 1.576 Å

PDB-4pe4:
Crystal Structure of Calcium-loaded S100B bound to SC1475
Method: X-RAY DIFFRACTION / Resolution: 2.178 Å

PDB-4pe7:
Crystal Structure of Calcium-loaded S100B bound to SC1982
Method: X-RAY DIFFRACTION / Resolution: 1.652 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-CTI:
1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium / inhibitor, alkaloid*YM

ChemComp-HOH:
WATER

ChemComp-NQS:
2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione

ChemComp-DCD:
DIETHYLCARBAMODITHIOIC ACID

ChemComp-REV:
2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol

ChemComp-ODN:
(1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one

Source
  • bos taurus (cattle)
KeywordsMETAL BINDING PROTEIN/INHIBITOR / Malignant Melanoma / Calcium Binding / Covalent Inhibitor / Complex / METAL BINDING PROTEIN-INHIBITOR complex

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