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DRTS_TOXGO_1_610

Bifunctional dihydrofolate reductase-thymidylate synthase

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (DRTS_TOXGO):D: DHFR (8:10, 23, 25, 31:33, 35, 36, 86:88, 91, 94, 97, 151, 172)8:10, 23, 25, 31:33, 35, 36, 86:88, 91, 94, 97, 151, 172
Cofactors (cF):ndp

Full PDB list

4eil, 4ky4, 4kya, 5t0l (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
V
8
V
9
A
1
0
L
2
3
D
3
1
F
3
2
F
3
5
S
3
6
S
8
6
M
8
7
P
8
8
F
9
1
L
9
4
R
9
7
V
1
5
1
T
1
7
2
[1]4ky4.a 04j32 . . . . . . . . . . . . . . . . ndp
[1]4kya.b fol32 . . . . . . . . . . . . . . . . ndp
[1]5t0l.b 73x22 . . . . . . . . . . . . . . . . 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
8
V
9
A
1
0
L
2
3
W
2
5
D
3
1
F
3
2
K
3
3
F
3
5
S
3
6
S
8
6
M
8
7
P
8
8
F
9
1
L
9
4
R
9
7
V
1
5
1
T
1
7
2
[1]4ky4.a . . . . . . . . . . . . . . . . . . ndp
[1]4kya.b . . . . . . . . . . . . . . . . . . ndp
[1]5t0l.b . . . . . . . . . . . . . . . . . . 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
4ky4.a:04j
4kya.b:fol
5t0l.b:73x
[1] 4ky4.a
0.2
0.1 0.1
[1] 4kya.b 0.3
0
0.1
[1] 5t0l.b 0.2 0
0.1
[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
4ky4.a
4kya.b
5t0l.b
[1] 4ky4.a
0
.01 0
[1] 4kya.b .01
0
.01
[1] 5t0l.b 0 .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.3 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
4ky4.a
4kya.b
5t0l.b
[1] 4ky4.a
0
0.2 0.3
[1] 4kya.b 0.2
0
0.4
[1] 5t0l.b 0.3 0.4
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

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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
4ky4.a
4kya.b
5t0l.b
[1] 4ky4.a
0
0.3 1.0
[1] 4kya.b 0.3
0
1.0
[1] 5t0l.b 1.0 1.0
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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