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DRTS_TRYBB_1_240

Bifunctional dihydrofolate reductase-thymidylate synthase

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (DRTS_TRYBB):D: DHFR (32:34, 46, 47, 54, 55, 58, 86, 89:91, 94, 97, 160, 166, 184)32:34, 46, 47, 54, 55, 58, 86, 89:91, 94, 97, 160, 166, 184
Cofactors (cF):ndp

Full PDB list

3qfx, 3rg9

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
V
3
2
V
3
3
A
3
4
T
4
6
I
4
7
D
5
4
M
5
5
F
5
8
T
8
6
S
8
9
L
9
0
P
9
1
F
9
4
L
9
7
I
1
6
0
Y
1
6
6
T
1
8
4
[1]3qfx.a cp617 . . . . . . . . . . . . . . . . . ndp
[1]3rg9.a wra24 . . . . . . . . . . . . . . . . . ndp

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Site contact map

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PDB.ch
A1 cF
V
3
2
V
3
3
A
3
4
T
4
6
I
4
7
D
5
4
M
5
5
F
5
8
T
8
6
S
8
9
L
9
0
P
9
1
F
9
4
L
9
7
I
1
6
0
Y
1
6
6
T
1
8
4
[1]3qfx.a . . . . . . . . . . . . . . . . . ndp
[1]3rg9.a . . . . . . . . . . . . . . . . . ndp

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X X X X X  clash
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Pocket-ligand steric compatibility

Ligands (x) vs pockets (y) colored by number of steric clashes

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pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
3qfx.a:cp6
3rg9.a:wra
[1] 3qfx.a
0.1
0.1
[1] 3rg9.a 0.7
0
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

Pockets (x) vs pockets (y) colored by ligand clash profile difference

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pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
3qfx.a
3rg9.a
[1] 3qfx.a
0
.04
[1] 3rg9.a .04
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.4 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone atoms

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
3qfx.a
3rg9.a
[1] 3qfx.a
0
0.3
[1] 3rg9.a 0.3
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.2 Å)

Pockets (x) vs pockets (y) colored by RMSD of all site residue atoms

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
3qfx.a
3rg9.a
[1] 3qfx.a
0
0.9
[1] 3rg9.a 0.9
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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