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Table 2 Occupancy of hydrogen bonds between interacting interface residues

From: How does heparin prevent the pH inactivation of cathepsin B? Allosteric mechanism elucidated by docking and molecular dynamics

Percentage of occupancy of hydrogen bonds between interface residues

Interaction

Type

apo catB (pH 5,5)

Apo catB (pH 8,0)

catB + hep (pH 5,5)

catB + hep (pH 8,0)

W30 – E171

MC-SC

87%

---

85%

---

W80 – E171

SC-SC

88%

37%

87%

68%

D81 – S150

SC-SC

48%

6%

62%

55%

R41 – P169

SC-MC

70%

42%

83%

91%

Q23 – S220

MC-MC

65%

5%

82%

29%

 

SC-SC

96%

---

90%

---

E36-S220

SC/SC

---

38%

---

72%

D22-H110

SC-SC

80%

6%

79%

67%

  1. Interactions are broken down into main-chain (MC) and sidechain (SC). Domain definitions were used following papain domain organization.