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Structure paper

TitleDesign of an allosterically modulated doxycycline and doxorubicin drug-binding protein.
Journal, issue, pagesProc. Natl. Acad. Sci. U.S.A., Vol. 115, Page 5744-5749, Year 2018
Publish dateJul 28, 2017 (structure data deposition date)
AuthorsSchmidt, K. / Gardill, B.R. / Kern, A. / Kirchweger, P. / Borsch, M. / Muller, Y.A.
External linksProc. Natl. Acad. Sci. U.S.A. / PubMed:29760101
MethodsX-ray diffraction
Resolution1.47 - 2.2 Å
Structure data

PDB-5om2:
Crystal structure of Alpha1-antichymotrypsin variant DBS-I1: a drug-binding serpin for doxycycline
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-5om3:
Crystal structure of Alpha1-antichymotrypsin variant DBS-I5: a MMP14-cleavable drug-binding serpin for doxycycline
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5om5:
Crystal structure of Alpha1-antichymotrypsin variant DBS-I-allo1: an allosterically triggered drug-binding serpin for doxycycline
Method: X-RAY DIFFRACTION / Resolution: 1.595 Å

PDB-5om6:
Crystal structure of Alpha1-antichymotrypsin variant DBS-I-allo2: a MMP9-cleavable drug-binding serpin for doxycycline
Method: X-RAY DIFFRACTION / Resolution: 1.849 Å

PDB-5om7:
Crystal structure of Alpha1-antichymotrypsin variant DBS-II: a drug-binding serpin for doxorubicin
Method: X-RAY DIFFRACTION / Resolution: 1.727 Å

PDB-5om8:
Crystal form 2 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding serpin for doxorubicin
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6ftp:
Crystal form 1 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding serpin for doxorubicin
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-DXT:
(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE / antibiotic*YM

ChemComp-HOH:
WATER

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-CL:
Unknown entry

ChemComp-CIT:
CITRIC ACID

ChemComp-DM2:
DOXORUBICIN / medication, chemotherapy*YM

ChemComp-NI:
NICKEL (II) ION

Source
  • homo sapiens (human)
KeywordsTRANSPORT PROTEIN / Serpin / alpha1-Antichymotrypsin / protein design / Doxycycline-binding protein / MMP14-cleavable RCL / allosterically triggered drug release / MMP9-cleavable RCL / Doxorubicin-binding protein

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