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CRAX_BACCE_241_471

Putative ADP-ribosyltransferase Certhrax

Composition of the binding site

Protein chains monomer
A1 (CRAX_BACCE):280:282, 284, 341, 342, 387:389, 398, 429, 431280:282, 284, 341, 342, 387:389, 398, 429, 431

Full PDB list

4fk7, 4fxq, 4gf1

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
T
2
8
0
G
2
8
1
Y
2
8
4
R
3
4
1
R
3
4
2
S
3
8
7
T
3
8
8
S
3
8
9
Y
3
9
8
Q
4
2
9
E
4
3
1
[1]4fk7.a p3416 . . . . . . . . . . .
[1]4fxq.a g9l26 . . . . . . . . . . .
[1]4gf1.a 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

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PDB.ch
A1
T
2
8
0
G
2
8
1
S
2
8
2
Y
2
8
4
R
3
4
1
R
3
4
2
S
3
8
7
T
3
8
8
S
3
8
9
Y
3
9
8
Q
4
2
9
E
4
3
1
[1]4fk7.a . . . . . . . . . . . .
[1]4fxq.a . . . . . . . . . . . .
[1]4gf1.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
4fk7.a:p34
4fxq.a:g9l
4gf1.a is apo
[1] 4fk7.a
0
0.9 -
[1] 4fxq.a 0.7
0
-
[1] 4gf1.a 0.1 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
4fk7.a
4fxq.a
4gf1.a
[1] 4fk7.a
0
.13 .08
[1] 4fxq.a .13
0
.05
[1] 4gf1.a .08 .05
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.0 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
4fk7.a
4fxq.a
4gf1.a
[1] 4fk7.a
0
1.2 1.5
[1] 4fxq.a 1.2
0
0.9
[1] 4gf1.a 1.5 0.9
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.9 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
4fk7.a
4fxq.a
4gf1.a
[1] 4fk7.a
0
3.0 2.9
[1] 4fxq.a 3.0
0
1.0
[1] 4gf1.a 2.9 1.0
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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