CL.32

MODULATOR OF DRUG ACTIVITY B

PDB

The ligand-free form

2amj_CD [Alignment: 1 2]

The ligand-bound form

2b3d_AB[Alignment: 1 2]

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Ligand

PDB*1

Full name

2xFAD

2x(FLAVIN-ADENINE DINUCLEOTIDE)

*1 Ligand name designated by the PDB identifiers.

Segments

Component No.

Fixed*1

Moving*1

Motion type

Ligand binding

Coupled motion type

1

D1(12A-22A,31A-108A,117A-204A,12B-22B,32B-107B,118B-204B)

L2(23B-31B)

Local

Coupled

Closure

2

D1

L3(109A-116A)

Local

Independent

3

D1

L4(108B-111B,114B-117B)

Local

Independent

*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

Yes

+9

2

Yes

+8

3

Yes

+8

*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.

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