New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM

Fadel, F.; Zhao, Y.; Cachau, R.; Cousido-Siah, A.; Ruiz, F.X.; Harlos, K.; Howard, E.; Mitschler, A.; Podjarny, A.

doi:10.1107/S139900471500783X

Acta Crystallographica Section D
Acta Crystallographica
Section D BIOLOGICAL CRYSTALLOGRAPHY

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Figure 5
Stereoviews of the interactions of chitobiose in the binding and active sites. (a, b) Different residues of the binding and active sites involved in the interaction with chitobiose shown as sticks. (c) Enlargement of the position of Asp138-confB, Glu140-confB, Asp213 and the water molecule w300 in the presence of chitobiose. Hydrogen-bond distances are indicated. (d) CHIT1 and chitobiose in surface representation with the aromatic residues Trp99, Trp218 and Tyr190 in subsites +1, +2 and +3 represented as sticks and coloured green.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 71| Part 7| June 2015| Pages 1455-1470

doi:10.1107/S139900471500783X

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