 |
PDBsum entry 1cwl
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Isomerase/immunosuppressant
|
PDB id
|
|
|
|
1cwl
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
 |
Contents |
 |
|
|
|
|
|
|
|
|
|
|
* Residue conservation analysis
|
|
|
|
|
References listed in PDB file
|
|
|
Key reference
|
|
|
Title
|
|
X-Ray structures and analysis of 11 cyclosporin derivatives complexed with cyclophilin a.
|
|
|
Authors
|
|
J.Kallen,
V.Mikol,
P.Taylor,
M.D.Walkinshaw.
|
|
|
Ref.
|
|
J Mol Biol, 1998,
283,
435-449.
[DOI no: ]
|
|
|
PubMed id
|
|
|
|
|
Note In the PDB file this reference is
annotated as "TO BE PUBLISHED".
The citation details given above were identified by an automated
search of PubMed on title and author
names, giving a
percentage match of
82%.
|
|
|
|
Abstract
|
|
|
Eight new X-ray structures of different cyclophilin A/cyclosporin-derivative
complexes are presented. These structures, combined with the existing three
published cyclosporin complexes, provide a useful structural database for the
analysis of protein-ligand interactions. The effect of small chemical
differences on protein-ligand hydrogen-bonding, van der Waals interactions and
water structure is presented.
|
|
|
|
|
|
|
|
Figure 1.
Figure 1. Residue labelling scheme for CsA-analogues
(see also Table 1). Atom labelling is according to the
IUPAC convention. CN is the methyl carbon atom of
the N-methylated amino acids. MLE for MeLeu; MVA
for MeVal; BMT for MeBmt; ABU for Abu; SAR for Sar;
VAL for Val; ALA for Ala; DAL for D-Ala. All amino
acid residues with the exception of D-Ala8 (and Sar3)
are in the L-configuration.
|
|
Figure 5.
Figure 5. Stereo picture of CsA/CypA with the most conserved water molecules. CsA is coloured magenta, CypA
is coloured cyan and the 11 water molecules which occur in 10 or 11 of the 11 structures discussed in this paper are
shown as labelled yellow spheres. The label corresponds to the number in Table 5 and also to the label of the water
molecule in the deposited PDB file. The position of the sphere is the average position of the water molecules from
the different structures which all refine to within 0.2 Å of each other.
|
|
|
|
|
|
The above figures are
reprinted
by permission from Elsevier:
J Mol Biol
(1998,
283,
435-449)
copyright 1998.
|
|
|
|
|
|
|
