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Table 1 List of hydrogen bond pairs and associated prevalence

From: Molecular dynamics study of enhanced Man5B enzymatic activity

Donor Acceptor Prevalence Donor Acceptor Prevalence
BGLC (-1) HIS205-S 48.55% TRP291-S BMAN (1) 85.10%
TRP291-S BGLC (1) 48.50% BMAN (-1) HIS205-S 78.34%
HIS205-S BGLC (-1) 32.46% TRP210-S BMAN (-1) 71.92%
GLU137-S BGLC (-1) 28.84% TYR198-S BMAN (-1) 44.41%
GLU137-S BGLC (-2) 23.13% GLU137-S BMAN (-2) 43.60%
BGLC (-3) GLY177-B 21.70% GLN199-S BMAN (-3) 25.46%
GLN199-S BGLC (-3) 20.99% ASN292-S BMAN (1) 24.08%
BGLC (-1) TYR198-S 18.85% ASN140-S BMAN (-3) 16.99%
ASN92-S BGLC (1) 15.14% ASN92-S BMAN (-1) 16.61%
TRP210-S BGLC (-1) 14.61% BMAN (-3) GLY177-B 16.99%
ASN180-S BGLC (-3) 11.90% BMAN (-2) GLU137-S 14.80%
    ASN180-S BMAN (-3) 14.71%
    GLU137-S BMAN (-1) 9.85%
  1. List of hydrogen bond pairs and their associated prevalence averaged over the three molecular dynamics simulations carried out for the mannohexaose and cellohexaose substrates. Only hydrogen bonds with more than 10% of prevalence are listed, except in the case of GLU137-BMAN that is also shown as GLU137, the latter being one of the amino acids essential for enzymatic catalysis. Hydrogen bonds with amino acid side-chains are indicated by the letter S and with amino acids backbones by the letter B. The simulation for cellohexaose (BGLC) is represented on the left and for mannohexaose (BMAN) on the right. The number inside the parentheses after the carbohydrate name indicates the position of the sugar ring.
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