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MGLL_HUMAN_1_303

Monoglyceride lipase [AB hydrolase superfamily. Monoacylglycerol lipase family]

Composition of the binding site

Protein chains monomer
A1 (MGLL_HUMAN):50, 51, 53, 57, 121:123, 148, 150:152, 154:165, 175:177, 179, 181, 184, 185, 190, 191, 194, 205, 207, 210, 211, 213, 214, 217, 241, 242, 269, 270, 27350, 51, 53, 57, 121:123, 148, 150:152, 154:165, 175:177, 179, 181, 184, 185, 190, 191, 194, 205, 207, 210, 211, 213, 214, 217, 241, 242, 269, 270, 273

Full PDB list

3hju, 3jw8, 3jwe, 3pe6, 4uuq, 6ax1, 6bq0

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
G
5
0
A
5
1
E
5
3
H
1
2
1
S
1
2
2
M
1
2
3
L
1
4
8
L
1
5
0
A
1
5
1
N
1
5
2
S
1
5
5
A
1
5
6
K
1
6
0
V
1
6
1
A
1
6
4
L
1
7
6
G
1
7
7
I
1
7
9
S
1
8
1
L
1
8
4
S
1
8
5
E
1
9
0
V
1
9
1
Y
1
9
4
L
2
0
5
G
2
1
0
I
2
1
1
L
2
1
3
L
2
1
4
V
2
1
7
L
2
4
1
C
2
4
2
H
2
6
9
V
2
7
0
K
2
7
3
[1]3hju.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3jw8.a mrd,mrd,mrd24 . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3jw8.b mrd,mrd16 . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3jwe.a f4p23 . . . . * . . . . - - - - - - . . . . . . . . . . . . . . . . . . . .
[1]3jwe.b f4p,f4p51 . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4uuq.a 64d20 . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]6ax1.a c0s17 . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]6bq0.a e3a20 . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[2]3pe6.a zyh33 . . . . . . . . . . . . . . . S . . . . . . . . . . . . . . . . . . .

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
G
5
0
A
5
1
E
5
3
R
5
7
H
1
2
1
S
1
2
2
M
1
2
3
L
1
4
8
L
1
5
0
A
1
5
1
N
1
5
2
E
1
5
4
S
1
5
5
A
1
5
6
T
1
5
7
T
1
5
8
F
1
5
9
K
1
6
0
V
1
6
1
L
1
6
2
A
1
6
3
A
1
6
4
K
1
6
5
S
1
7
5
L
1
7
6
G
1
7
7
I
1
7
9
S
1
8
1
L
1
8
4
S
1
8
5
E
1
9
0
V
1
9
1
Y
1
9
4
L
2
0
5
V
2
0
7
G
2
1
0
I
2
1
1
L
2
1
3
L
2
1
4
V
2
1
7
L
2
4
1
C
2
4
2
H
2
6
9
V
2
7
0
K
2
7
3
[1]3hju.a . . . . . . . . . . * . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . .
[1]3jw8.a . . . . . . * . . . * . * . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . .
[1]3jw8.b . . . . . . * . . . * . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . .
[1]3jwe.a . . . . . * . . . . - - - - - - - - - - - - - . . . . . . . . . . . . . . . . . . . . . .
[1]3jwe.b . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4uuq.a . . . . . * . . . . * . * . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . .
[1]6ax1.a . . . . . * . . . . * . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . .
[1]6bq0.a . . . . . * . . . . . . . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . .
[2]3pe6.a . . . . . . . . . . . . * . . . * . . . . . . . S . . . . . . . . . . . . . . . * . . . .

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
3hju.a is apo
3jw8.a:mrd
3jw8.b:mrd
3jwe.a:f4p
3jwe.b:f4p
4uuq.a:64d
6ax1.a:c0s
6bq0.a:e3a
3pe6.a:zyh
[1] 3hju.a
-
0.1 0 0.5 6.2 0.5 0.5 0.6 1.1
[1] 3jw8.a -
0.1
0 0.6 6.6 0.4 0.5 0.5 1.1
[1] 3jw8.b - 0.1
0
0.5 5.6 0.5 0.5 0.7 0.9
[1] 3jwe.a - 0.1 0.1
0.8
1.0 0.6 0.7 0.8 0.8
[1] 3jwe.b - 0.1 0.1 0.8
0.8
0.8 0.7 0.8 0.6
[1] 4uuq.a - 0.4 0 0.9 7.3
0.6
0.8 0.5 1.4
[1] 6ax1.a - 0.1 0 0.7 4.8 0.7
0.6
0.4 1.4
[1] 6bq0.a - 0.2 0 0.9 3.2 0.7 0.9
0.6
1.0
[2] 3pe6.a - 8.4 0.8 1.7 11 2.9 0.8 1.2
0
[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
3hju.a
3jw8.a
3jw8.b
3jwe.a
3jwe.b
4uuq.a
6ax1.a
6bq0.a
3pe6.a
[1] 3hju.a
0
.12 .02 .14 .14 .15 .04 .09 .40
[1] 3jw8.a .12
0
.11 .15 .16 .07 .09 .13 .32
[1] 3jw8.b .02 .11
0
.13 .13 .14 .04 .08 .39
[1] 3jwe.a .14 .15 .13
0
.01 .17 .10 .07 .31
[1] 3jwe.b .14 .16 .13 .01
0
.17 .10 .07 .31
[1] 4uuq.a .15 .07 .14 .17 .17
0
.10 .13 .33
[1] 6ax1.a .04 .09 .04 .10 .10 .10
0
.07 .37
[1] 6bq0.a .09 .13 .08 .07 .07 .13 .07
0
.33
[2] 3pe6.a .40 .32 .39 .31 .31 .33 .37 .33
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.2 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
3hju.a
3jw8.a
3jw8.b
3jwe.a
3jwe.b
4uuq.a
6ax1.a
6bq0.a
3pe6.a
[1] 3hju.a
0
2.4 0.3 0.5 0.8 2.4 0.3 0.3 3.7
[1] 3jw8.a 2.4
0
2.5 0.8 2.3 0.5 2.4 2.4 2.7
[1] 3jw8.b 0.3 2.5
0
0.5 0.7 2.5 0.5 0.4 3.8
[1] 3jwe.a 0.5 0.8 0.5
0
0.3 0.8 0.4 0.4 1.1
[1] 3jwe.b 0.8 2.3 0.7 0.3
0
2.3 0.7 0.5 3.6
[1] 4uuq.a 2.4 0.5 2.5 0.8 2.3
0
2.4 2.4 2.7
[1] 6ax1.a 0.3 2.4 0.5 0.4 0.7 2.4
0
0.2 3.7
[1] 6bq0.a 0.3 2.4 0.4 0.4 0.5 2.4 0.2
0
3.7
[2] 3pe6.a 3.7 2.7 3.8 1.1 3.6 2.7 3.7 3.7
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.8 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
3hju.a
3jw8.a
3jw8.b
3jwe.a
3jwe.b
4uuq.a
6ax1.a
6bq0.a
3pe6.a
[1] 3hju.a
0
2.6 1.1 0.8 1.3 2.6 0.6 0.8 4.8
[1] 3jw8.a 2.6
0
2.7 1.0 2.5 0.7 2.6 2.5 4.0
[1] 3jw8.b 1.1 2.7
0
0.8 1.2 2.8 1.2 1.2 4.9
[1] 3jwe.a 0.8 1.0 0.8
0
0.3 1.1 0.8 0.7 1.4
[1] 3jwe.b 1.3 2.5 1.2 0.3
0
2.5 1.2 1.0 4.7
[1] 4uuq.a 2.6 0.7 2.8 1.1 2.5
0
2.6 2.5 3.9
[1] 6ax1.a 0.6 2.6 1.2 0.8 1.2 2.6
0
0.6 4.8
[1] 6bq0.a 0.8 2.5 1.2 0.7 1.0 2.5 0.6
0
4.7
[2] 3pe6.a 4.8 4.0 4.9 1.4 4.7 3.9 4.8 4.7
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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