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Structure paper

Title"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Journal, issue, pagesStructure, Vol. 26, Page 383-390.e3, Year 2018
Publish dateOct 19, 2017 (structure data deposition date)
AuthorsKovalevsky, A. / Aggarwal, M. / Velazquez, H. / Cuneo, M.J. / Blakeley, M.P. / Weiss, K.L. / Smith, J.C. / Fisher, S.Z. / McKenna, R.
External linksStructure / PubMed:29429876
MethodsX-ray diffraction / neutron diffraction
Resolution1.8 - 2 Å
Structure data

PDB-6bbs:
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 2 Å

PDB-6bc9:
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.8 Å

PDB-6bcc:
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-BZ1:
(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE / medication, inhibitor*YM

ChemComp-DOD:
DEUTERATED WATER

ChemComp-ETS:
(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE / medication*YM

ChemComp-EZL:
6-ethoxy-1,3-benzothiazole-2-sulfonamide / medication, inhibitor*YM

Source
  • homo sapiens (human)
Keywordslyase/lyase inhibitor / drug binding / protonation state / LYASE / lyase-lyase inhibitor complex / hydrogen bonding

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