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CRA1_HOMGA_1_181

Crustacyanin-A1 subunit [Calycin superfamily. Lipocalin family]

Composition of the binding site

Protein chains monomer
A1 (CRA1_HOMGA):3, 4, 6, 7, 45, 46, 54, 79, 95, 97, 101, 103, 105, 120, 122, 124:126, 128, 132, 134, 1363, 4, 6, 7, 45, 46, 54, 79, 95, 97, 101, 103, 105, 120, 122, 124:126, 128, 132, 134, 136

Full PDB list

1gka, 1h91, 1s2p, 1s44, 4alo (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
I
3
P
4
F
6
V
7
Y
4
5
Q
4
6
N
5
4
I
9
5
Y
9
7
A
1
0
3
S
1
2
0
I
1
2
2
Y
1
2
4
F
1
2
6
Y
1
2
8
F
1
3
2
F
1
3
4
F
1
3
6
[1]1gka.a axt44 . . . . . . . . . . . . . . . . . .
[1]1h91.b none . . . . . . . . . . . . . . . . . .
[1]1s2p.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
I
3
P
4
F
6
V
7
Y
4
5
Q
4
6
N
5
4
R
7
9
I
9
5
Y
9
7
F
1
0
1
A
1
0
3
L
1
0
5
S
1
2
0
I
1
2
2
Y
1
2
4
N
1
2
5
F
1
2
6
Y
1
2
8
F
1
3
2
F
1
3
4
F
1
3
6
[1]1gka.a . . . . . . . . . . . . . . . . . . . . . .
[1]1h91.b . . . . . . . . . . . . . . . . * . . . . .
[1]1s2p.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
1gka.a:axt
1h91.b is apo
1s2p.a is apo
[1] 1gka.a
0.1
- -
[1] 1h91.b 2.5
-
-
[1] 1s2p.a 3.1 -
-
[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
1gka.a
1h91.b
1s2p.a
[1] 1gka.a
0
.11 .14
[1] 1h91.b .11
0
.06
[1] 1s2p.a .14 .06
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
1gka.a
1h91.b
1s2p.a
[1] 1gka.a
0
3.3 3.1
[1] 1h91.b 3.3
0
0.5
[1] 1s2p.a 3.1 0.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.5 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
1gka.a
1h91.b
1s2p.a
[1] 1gka.a
0
3.8 3.7
[1] 1h91.b 3.8
0
1.2
[1] 1s2p.a 3.7 1.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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