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ECHA6_MYCTU_2_243

Probable enoyl-CoA hydratase echA6 [Enoyl-CoA hydratase/isomerase family]

Composition of the binding site

Protein chains monomer
A1 (ECHA6_MYCTU):19:21, 23, 55, 58:62, 72, 73, 75, 76, 79, 80, 83, 96, 98:100, 103, 107, 122, 126, 128, 130, 131, 133, 205, 208, 212, 213, 216, 220, 23219:21, 23, 55, 58:62, 72, 73, 75, 76, 79, 80, 83, 96, 98:100, 103, 107, 122, 126, 128, 130, 131, 133, 205, 208, 212, 213, 216, 220, 232

Full PDB list

3he2, 5dtp, 5dtw, 5du4, 5du6, 5du8, 5duc, 5duf

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
E
1
9
R
2
0
R
2
1
A
2
3
A
5
8
G
5
9
A
6
0
D
6
1
L
6
2
L
7
5
I
7
6
H
7
9
K
8
0
D
8
3
G
9
9
A
1
0
0
Q
1
0
3
Q
1
0
7
P
1
2
2
Y
1
2
6
L
1
2
8
D
1
3
1
W
1
3
3
I
2
0
5
A
2
0
8
K
2
1
3
F
2
1
6
W
2
2
0
[1]3he2.a pge10 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5dtp.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5dtw.a 5f969 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5du4.a 5ff33 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5du6.c g5929 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5du8.c 5fk32 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5duc.c g5134 . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5duf.a g7a24 . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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

[download in TSV format]
   
PDB.ch
A1
E
1
9
R
2
0
R
2
1
A
2
3
A
5
5
A
5
8
G
5
9
A
6
0
D
6
1
L
6
2
P
7
2
D
7
3
L
7
5
I
7
6
H
7
9
K
8
0
D
8
3
P
9
6
I
9
8
G
9
9
A
1
0
0
Q
1
0
3
Q
1
0
7
P
1
2
2
Y
1
2
6
L
1
2
8
L
1
3
0
D
1
3
1
W
1
3
3
I
2
0
5
A
2
0
8
H
2
1
2
K
2
1
3
F
2
1
6
W
2
2
0
R
2
3
2
[1]3he2.a . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5dtp.a . . * . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . -
[1]5dtw.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5du4.a . . * . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5du6.c . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5du8.c . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5duc.c . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5duf.a . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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
3he2.a:pge
5dtp.a is apo
5dtw.a:5f9
5du4.a:5ff
5du6.c:g59
5du8.c:5fk
5duc.c:g51
5duf.a:g7a
[1] 3he2.a
0.1
- 3.1 0.6 0.4 0.4 0.8 0.6
[1] 5dtp.a 0
-
3.1 0 0 0 0 0
[1] 5dtw.a 0.1 -
0
0 0 0 0.1 0
[1] 5du4.a 0 - 3.5
0
0 0 0 0
[1] 5du6.c 0 - 3.3 0
0
0 0 0
[1] 5du8.c 0 - 2.9 0 0
0
0 0
[1] 5duc.c 0 - 2.7 0 0 0
0
0
[1] 5duf.a 0 - 3.6 0 0 0 0
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
3he2.a
5dtp.a
5dtw.a
5du4.a
5du6.c
5du8.c
5duc.c
5duf.a
[1] 3he2.a
0
.03 .10 .04 .04 .05 .06 .05
[1] 5dtp.a .03
0
.08 .01 .02 .04 .05 .02
[1] 5dtw.a .10 .08
0
.09 .09 .08 .07 .10
[1] 5du4.a .04 .01 .09
0
.02 .04 .05 .02
[1] 5du6.c .04 .02 .09 .02
0
.02 .03 .01
[1] 5du8.c .05 .04 .08 .04 .02
0
.01 .02
[1] 5duc.c .06 .05 .07 .05 .03 .01
0
.03
[1] 5duf.a .05 .02 .10 .02 .01 .02 .03
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.9 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
3he2.a
5dtp.a
5dtw.a
5du4.a
5du6.c
5du8.c
5duc.c
5duf.a
[1] 3he2.a
0
0.4 1.2 0.5 0.6 0.7 0.6 0.6
[1] 5dtp.a 0.4
0
1.2 0.3 0.3 0.5 0.6 0.3
[1] 5dtw.a 1.2 1.2
0
1.2 1.2 1.1 1.0 1.3
[1] 5du4.a 0.5 0.3 1.2
0
0.4 0.5 0.6 0.2
[1] 5du6.c 0.6 0.3 1.2 0.4
0
0.4 0.6 0.5
[1] 5du8.c 0.7 0.5 1.1 0.5 0.4
0
0.5 0.6
[1] 5duc.c 0.6 0.6 1.0 0.6 0.6 0.5
0
0.7
[1] 5duf.a 0.6 0.3 1.3 0.2 0.5 0.6 0.7
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.5 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
3he2.a
5dtp.a
5dtw.a
5du4.a
5du6.c
5du8.c
5duc.c
5duf.a
[1] 3he2.a
0
0.7 1.7 1.0 0.9 0.9 1.2 0.8
[1] 5dtp.a 0.7
0
1.7 0.8 0.6 0.7 1.1 0.6
[1] 5dtw.a 1.7 1.7
0
1.7 1.6 1.5 1.7 1.6
[1] 5du4.a 1.0 0.8 1.7
0
0.7 0.7 1.1 0.7
[1] 5du6.c 0.9 0.6 1.6 0.7
0
0.6 0.9 0.6
[1] 5du8.c 0.9 0.7 1.5 0.7 0.6
0
0.9 0.7
[1] 5duc.c 1.2 1.1 1.7 1.1 0.9 0.9
0
1.2
[1] 5duf.a 0.8 0.6 1.6 0.7 0.6 0.7 1.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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