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CMAS2_MYCTU_1_302

Cyclopropane mycolic acid synthase 2 [CFA/CMAS family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (CMAS2_MYCTU):R: S-adenosyl-L-methionine binding (41)
24, 145, 148, 149, 184, 207, 211, 215, 218, 220, 247, 254, 280, 284, 287, 288, 293
24, 41, 145, 148, 149, 184, 207, 211, 215, 218, 220, 247, 254, 280, 284, 287, 288, 293

Full PDB list

1kpi, 3hem

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
Y
2
4
Y
4
1
G
1
4
5
E
1
4
8
H
1
4
9
I
1
8
4
I
2
0
7
L
2
1
1
F
2
1
5
G
2
1
8
L
2
2
0
Y
2
4
7
W
2
5
4
Y
2
8
0
C
2
8
4
L
2
8
7
F
2
8
8
T
2
9
3
[1]1kpi.a 10a23 . . . . . . . . . . . . . . . . . .
[1]3hem.a d2217 . . . . . . . . . . . . . . . . . .

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
2
4
Y
4
1
G
1
4
5
E
1
4
8
H
1
4
9
I
1
8
4
I
2
0
7
L
2
1
1
F
2
1
5
G
2
1
8
L
2
2
0
Y
2
4
7
W
2
5
4
Y
2
8
0
C
2
8
4
L
2
8
7
F
2
8
8
T
2
9
3
[1]1kpi.a . . . . . . . . . . . . . . . . . .
[1]3hem.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
1kpi.a:10a
3hem.a:d22
[1] 1kpi.a
0
0
[1] 3hem.a 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
1kpi.a
3hem.a
[1] 1kpi.a
0
0
[1] 3hem.a 0
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.1 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
1kpi.a
3hem.a
[1] 1kpi.a
0
0.2
[1] 3hem.a 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.1 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
1kpi.a
3hem.a
[1] 1kpi.a
0
0.2
[1] 3hem.a 0.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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