Skip to main content

Table 1 Energy parameters for the model complexes UDP-GlcUA/K4CP, UDP-GlcUA/(R313Q)-K4CP, UDP-GalNAc/K4CP and UDP-GalNAc/(R313Q)-K4CP.

From: Isolation of an Escherichia coli K4 kfoC mutant over-producing capsular chondroitin

Complex

Conf. of Arg268a

Energy (kcal/mol)

  

LPEb

LEb

ΔEc

R268d

X313d

D311d

S334d

K4CP/UDP-GlcUA e

ext. a

-102.8

-64.1

-5.4

-12.7

-2.5

2.2

-0.8

 

benta

-99.3

-64.0

 

-8.7

-2.5

2.0

-2.0

(R313Q)/UDP-GlcUA e

ext.

-100.6

-63.8

+1.3

-12.6

0.14

2.0

-1.4

 

bent

-96.5

-63.9

 

-8.0

0.21

1.8

-1.9

K4CP/UDP-GalNAc (R313Q)/UDP-GalNAc

bent

-100.6

-71.5

n.a.f

-4.3

-0.64

0.55

-0.72

 

bent

-99.4

-71.5

n.a.f

-3.7

~0

0.59

-0.72

  1. a Conformation of Arg-268: extended (ext.), χ1 = 61°, χ2 = -165°, χ3 = 176°, χ4 = -163°; bent, χ1 = 55°, χ2 = 175°, χ3 = 168°, χ4 = -86°.
  2. b LPE and LE are, respectively, the ligand/protein interaction energy and the ligand internal energy (including torsional energy and van der Waals and electrostatic interactions among ligand atoms).
  3. c Difference between the total energy of the complex with Arg-268 in the extended conformation and the total energy of the complex with Arg-268 in the bent conformation.
  4. d Contributions of single residues to LPE.
  5. e The energy parameters of the most stable form of each complex are shown in bold.
  6. f n.a., not applicable.