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. 2020 Mar 19;11(5):877–882. doi: 10.1021/acsmedchemlett.9b00651

Table 1. Identification of Conserved Water Sites in DNA Gyrase B.

entry MD Experiment production timea water model cluster and distance from referenceb
1 D, 10 SPC 0.2
2 D, 10 TIP3P 0.4
3 D, 10 TIP4P 0.8
4 D, 100 SPC 0.2
5 D, 1 SPC 0.2
6 Y, 10 TIP3P 0.6
a

D, Desmond; Y, Yasara; time in ns.

b

From the crystal (PDB id 4DUH) water molecule in the vicinity of Asp73 toward identified cluster center, in Å.