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Table 1 Hydrogen bonds between DHNP, the catalytic water, and DHNA revealed by molecular dynamics simulation

From: Crystallographic and molecular dynamics simulation analysis of Escherichia coli dihydroneopterin aldolase

  occurrence distance EcDHNP:NPa
(%) (Å) (Å)
Leu72 - NH…O = C4 99.73 2.91 ± 0.14 2.94
WAT - OH… O = C4 82.2 2.94 ± 0.20 2.79
Glu73 - OE1…H - N3 100 2.79 ± 0.09 2.76
Glu73 - OE2…H - NC2 99.74 2.84 ± 0.13 2.73
Leu51′ - O…H - NC2 95.94 2.93 ± 0.15 2.85
Tyr53′ - NH…N1 16.04 3.33 ± 0.12 2.98
WAT - OH…N5 70.61 3.18 ± 0.19 3.31
Ser52′-OG…H - N8 88.82 3.03 ± 0.17 NAb
Glu21 - OE1…H - OC1′ 80.59 2.69 ± 0.24 2.64
Val17 - NH…OC1′ 80.15 2.98 ± 0.20 2.88
Lys98 - NZ… H - OC2′ 76.54 2.95 ± 0.16 2.75
Tyr53′ - OH…OC2′ 63.96 3.10 ± 0.19 2.61
Ala101 - O…H - OC3′ 7.33 3.00 ± 0.24 2.90
Lys98 - NZH…WAT 91.5 2.98 ± 0.17 2.87
  1. aThe corresponding hydrogen bonds in the crystal structure of EcDHNP:NP are listed for comparison. bNA, not applicable.
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