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CHIA1_ASPFM_28_337

Endochitinase A1 [Glycosyl hydrolase 18 family. Chitinase class III subfamily]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (CHIA1_ASPFM):R: Inhibitor binding (172, 174)
R: Inhibitor binding (230, 232)
34, 37, 60, 76, 123:125, 233, 280, 310, 312
34, 37, 60, 76, 123:125, 172, 174, 230, 232, 233, 280, 310, 312

Full PDB list

2xtk, 2xuc, 2xvn, 2xvp, 4tx6

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
Y
3
4
Q
3
7
F
6
0
N
7
6
G
1
2
3
A
1
2
4
Y
1
2
5
D
1
7
2
E
1
7
4
Q
2
3
0
Y
2
3
2
M
3
1
0
W
3
1
2
[1]2xtk.b azm13 . . . . . . . . . . . . .
[1]2xuc.b xrg,xrg18 . . . . . . . . . . . . .
[1]2xuc.c xrg9 . . . . . . . . . . . . .
[1]2xvn.a kls14 . . . . . . . . . . . . .
[1]2xvp.a none . . . . . . . . . . . . .
[1]4tx6.a 38b19 . . . . . . . . . . . . .

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
3
4
Q
3
7
F
6
0
N
7
6
G
1
2
3
A
1
2
4
Y
1
2
5
D
1
7
2
E
1
7
4
Q
2
3
0
Y
2
3
2
N
2
3
3
A
2
8
0
M
3
1
0
W
3
1
2
[1]2xtk.b . . . . . . . . . . . . . . .
[1]2xuc.b . . . . . . . . . . . . . . .
[1]2xuc.c . . . . . . . . . . . . . . .
[1]2xvn.a . . . . . . . . . . . . . . .
[1]2xvp.a . . . . . . . . . . . . . . .
[1]4tx6.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
2xtk.b:azm
2xuc.b:xrg
2xuc.c:xrg
2xvn.a:kls
2xvp.a is apo
4tx6.a:38b
[1] 2xtk.b
0
0.3 0 0 - 0.9
[1] 2xuc.b 0.2
0
0.1 0 - 0.1
[1] 2xuc.c 1.1 1.0
0.9
0.8 - 0.8
[1] 2xvn.a 0.3 0.1 0.2
0.1
- 0.3
[1] 2xvp.a 0.2 0.2 0.2 0.1
-
0.1
[1] 4tx6.a 0.2 0.3 0.2 0.1 -
0.1
[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
2xtk.b
2xuc.b
2xuc.c
2xvn.a
2xvp.a
4tx6.a
[1] 2xtk.b
0
.09 .15 .09 .08 .07
[1] 2xuc.b .09
0
.07 .02 .02 .03
[1] 2xuc.c .15 .07
0
.06 .07 .09
[1] 2xvn.a .09 .02 .06
0
.03 .04
[1] 2xvp.a .08 .02 .07 .03
0
.01
[1] 4tx6.a .07 .03 .09 .04 .01
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.5 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
2xtk.b
2xuc.b
2xuc.c
2xvn.a
2xvp.a
4tx6.a
[1] 2xtk.b
0
0.3 0.4 0.3 0.2 0.2
[1] 2xuc.b 0.3
0
0.4 0.2 0.3 0.3
[1] 2xuc.c 0.4 0.4
0
0.4 0.4 0.4
[1] 2xvn.a 0.3 0.2 0.4
0
0.3 0.3
[1] 2xvp.a 0.2 0.3 0.4 0.3
0
0.2
[1] 4tx6.a 0.2 0.3 0.4 0.3 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
2xtk.b
2xuc.b
2xuc.c
2xvn.a
2xvp.a
4tx6.a
[1] 2xtk.b
0
1.5 1.5 1.4 1.4 1.4
[1] 2xuc.b 1.5
0
0.6 0.5 0.5 0.5
[1] 2xuc.c 1.5 0.6
0
0.5 0.5 0.6
[1] 2xvn.a 1.4 0.5 0.5
0
0.4 0.5
[1] 2xvp.a 1.4 0.5 0.5 0.4
0
0.2
[1] 4tx6.a 1.4 0.5 0.6 0.5 0.2
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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