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Table 2 Percent occupancy of each hydrogen bond formed between the pyranose ring at each binding site and the surrounding protein residue over the 250-ns simulation

From: Cellulose-specific Type B carbohydrate binding modules: understanding oligomeric and non-crystalline substrate recognition mechanisms

 

CfCBM4–1

CfCBM4–2

Donor

Acceptor

Occupancy (%)

Donor

Acceptor

Occupancy (%)

Sandwich platform

ARG75-Side

BGC1-Side

26.86

ARG81-Side

BGC1-Side

43.83

BGC3-Side

ASN81-Side

25.70

BGC2-Side

GLN128-Side

40.02

BGC4-Side

ALA18-Main

25.14

HSE132-Side

BGC2-Side

26.11

BGC2-Side

TYR43-Main

16.61

BGC4-Side

LEU24-Main

7.83

BGC2-Side

GLN124-Side

15.37

BGC4-Side

SER23-Side

6.96

GLN128-Side

BGC1-Side

6.54

BGC3-Side

SER23-Side

5.24

GLY82-Main

BGC2-Side

5.11

ASN56-Side

BGC3-Side

3.98

GLN124-Side

BGC3-Side

2.23

SER23-Side

BGC3-Side

3.27

BGC4-Side

ASN50-Side

1.90

SER23-Side

BGC4-Side

2.86

ASN50-Side

BGC3-Side

1.57

GLN128-Side

BGC2-Side

1.47

BGC2-Side

ASN81-Main

1.43

–

–

–

BGC3-Side

GLN124-Side

1.11

–

–

–

GLN124-Side

BGC2-Side

1.04

   
 

CcCBM17-RE

CjCBM28-NRE

Donor

Acceptor

Occupancy (%)

Donor

Acceptor

Occupancy (%)

Twisted platform

BGC3-Side

ASP54-Side

63.20

ARG83-Side

BGC3-Side

65.98

BGC4-Side

GLN129-Side

59.43

ARG178-Side

BGC1-Side

54.69

ARG92-Side

BGC2-Side

37.35

BGC4-Side

GLN131-Side

45.93

BGC2-Side

ASP54-Side

27.80

BGC5-Side

ASP76-Side

26.08

GLN129-Side

BGC3-Side

20.06

BGC2-Side

GLY127-Main

23.77

ASN185-Side

BGC4-Side

15.67

GLY77-Main

BGC5-Side

7.54

ASN137-Side

BGC1-Side

14.64

BGC5-Side

ASP135-Side

3.14

ASN52-Side

BGC3-Side

9.25

BGC4-Side

ASP76-Side

2.68

THR184-Side

BGC5-Side

2.64

GLN131-Side

BGC4-Side

1.67

ARG92-Side

BGC1-Side

2.15

TRP129-Side

BGC4-Side

1.57

BGC5-Side

THR184-Main

1.54

TRP78-Main

BGC5-Side

1.12

BGC1-Side

ASN137-Side

1.08

–

–

–

  1. Data are shown in decreasing order of occupancy. Pairs with occupancy lower than 1% are not shown. BGC is an acronym for β-d-glucose. A hydrogen bond was defined as two polar atoms having a donor–acceptor distance of < 3.0 Å and a 20° cutoff angle