CD.1

HYPOTHETICAL OXIDOREDUCTASE YIAK

PDB

The ligand-free form

1nxu_AB [Alignment: 1 2]

The ligand-bound form

1s20_AB[Alignment: 1 2]

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the structural change


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An image of the result of

the linear response theory


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Function

EC*1

CSA distance*2

1.1.1.130

1.2

*1 Enzyme commission number.
*2 The distance between the active site annotated in CSA23 and the ligand-binding sites.

Ligand

PDB*1

Full name

2xNAD,2xTLA

2x(NICOTINAMIDE-ADENINE-DINUCLEOTIDE),2x(L(+)-TARTARIC ACID)

*1 Ligand name designated by the PDB identifiers.

Segments

Component No.

Fixed*1

Moving*1

Motion type

Ligand binding

Coupled motion type

1

D1(89A-90A,99A-106A,121A-136A,138A-176A,196A-197A,205A-205A,218A-247A,265A-307A,331A-332A,1B-175B,220B-330B)

D2(3A-88A,91A-98A,107A-120A,137A-137A,248A-264A,308A-330A)

Domain

Coupled

Opening

2

D1

D3(176B-219B)

Domain

Coupled

Opening

*1 The location of the fixed and moving segments indicated by the residue number assigned in the ligand-bound form. The background color of characters indicates the corresponding segment in the structure. The colored segments not described in the Table are: 1) a part of component in which the motion is small (< 1.0 A), or, 2) a part of a protomer of homodimers, for which a corresponding part of the other protomer is shown in the Table.

Displacement and disorder

Component No.

RMSD*1

Displacement*2

Disorder-order transition*3

Disorder residue*4

Helix-Coil*5

1

1.1

2

1.1

*1 The root-mean-square displacement of a component of motion calculated for the domain motions.
*2 The mean displacement of a component of motion calculated for the local motions.
*3 Order-disorder transition: Whether the open form contains the disordered structure.
*4 The number of disordered residues.
*5 The number of residues exhibiting the alpha-helix to coil transition.

Linear response

Component No.

Correlation coefficient*1

1

0.47

2

0.23

*1 The correlation coefficient between the displacement vector predicted by the linear response theory and the one observed in the crystal structures.

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