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CMAS1_MYCTU_1_287

Cyclopropane mycolic acid synthase 1 [CFA/CMAS family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (CMAS1_MYCTU):R: S-adenosyl-L-methionine binding (33)
16, 137:142, 169, 188, 191, 192, 195:197, 200:205, 232, 236, 239, 265, 269, 273, 278
16, 33, 137:142, 169, 188, 191, 192, 195:197, 200:205, 232, 236, 239, 265, 269, 273, 278

Full PDB list

1kp9, 1kpg, 1kph

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
Y
1
6
Y
3
3
G
1
3
7
E
1
4
0
H
1
4
1
I
1
6
9
F
1
8
8
F
1
9
1
L
1
9
2
I
1
9
5
V
1
9
6
F
2
0
0
G
2
0
3
R
2
0
4
L
2
0
5
Y
2
3
2
W
2
3
9
Y
2
6
5
C
2
6
9
F
2
7
3
I
2
7
8
[1]1kpg.d 16a20 . . . . . . . . . . . . . . . . . . . . .
[1]1kph.b 10a23 . . . . . . . . . . . . . . . . . . . . .
[2]1kp9.b none - . . . . . . . . . . . . . . . . . . . .

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
Y
1
6
Y
3
3
G
1
3
7
A
1
3
8
F
1
3
9
E
1
4
0
H
1
4
1
F
1
4
2
I
1
6
9
F
1
8
8
F
1
9
1
L
1
9
2
I
1
9
5
V
1
9
6
T
1
9
7
F
2
0
0
P
2
0
1
G
2
0
2
G
2
0
3
R
2
0
4
L
2
0
5
Y
2
3
2
L
2
3
6
W
2
3
9
Y
2
6
5
C
2
6
9
F
2
7
3
I
2
7
8
[1]1kpg.d . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]1kph.b . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[2]1kp9.b - . . * * . . * . . . . . . . . * . * . . . . . . . . .

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
1kpg.d:16a
1kph.b:10a
1kp9.b is apo
[1] 1kpg.d
0
0.4 -
[1] 1kph.b 0.2
0
-
[2] 1kp9.b 12 17
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 clusters)

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
1kpg.d
1kph.b
1kp9.b
[1] 1kpg.d
0
.02 .63
[1] 1kph.b .02
0
.61
[2] 1kp9.b .63 .61
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.8 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
1kpg.d
1kph.b
1kp9.b
[1] 1kpg.d
0
0.4 6.0
[1] 1kph.b 0.4
0
6.2
[2] 1kp9.b 6.0 6.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.4 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
1kpg.d
1kph.b
1kp9.b
[1] 1kpg.d
0
0.8 6.7
[1] 1kph.b 0.8
0
6.9
[2] 1kp9.b 6.7 6.9
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

L C X E | Background Color: | Anaglyph Stereo:

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