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CFI1_MEDSA_1_222

Chalcone--flavonone isomerase 1 [Chalcone isomerase family]

Composition of the binding site

Protein chains monomer
A1 (CFI1_MEDSA):36:38, 47, 48, 50, 101, 105, 106, 108:110, 113, 190, 191, 19736:38, 47, 48, 50, 101, 105, 106, 108:110, 113, 190, 191, 197

Full PDB list

1eyp, 1eyq, 1fm7, 1fm8, 1jep, 1jx0, 1jx1 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
R
3
6
G
3
7
L
3
8
F
4
7
T
4
8
I
5
0
L
1
0
1
E
1
0
5
Y
1
0
6
R
1
0
8
K
1
0
9
V
1
1
0
N
1
1
3
T
1
9
0
M
1
9
1
[1]1eyq.a nar20 . . . . . . . . . . . . . . .
[1]1fm7.a dfv19 . . . . . . . . . . . . . . .
[1]1fm8.a ddc18 . . . . . . . . . . . . . . .
[1]1fm8.b none . . . . . . . . . . . . . . .
[1]1jep.a dfl18 . . . . . . . . . . . . . . .
[1]1jx0.a dfv19 . . . . . . . . F . . . . . .
[1]1jx0.b none . - - . . . . . F . . . . . .
[1]1jx1.c dfv19 . . . . A . . . . . . . . . .
[1]1jx1.d none . . . . A . . . . . . . . . .

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
R
3
6
G
3
7
L
3
8
F
4
7
T
4
8
I
5
0
L
1
0
1
E
1
0
5
Y
1
0
6
R
1
0
8
K
1
0
9
V
1
1
0
N
1
1
3
T
1
9
0
M
1
9
1
V
1
9
7
[1]1eyq.a . . . . . . . . . . . . . . . .
[1]1fm7.a . . . . . . . . . . . . . . . .
[1]1fm8.a . . . . . . . . . . . . . . . .
[1]1fm8.b . . . . . . . . . . . . . . . .
[1]1jep.a . . . . . . . . . . . . . . . .
[1]1jx0.a . . . . . . . . F . . . . . . .
[1]1jx0.b * - - . . . . . F . . . . . . .
[1]1jx1.c . . . . A . . . . . . . . . . .
[1]1jx1.d . . . . 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
1eyq.a:nar
1fm7.a:dfv
1fm8.a:ddc
1fm8.b is apo
1jep.a:dfl
1jx0.a:dfv
1jx0.b is apo
1jx1.c:dfv
1jx1.d is apo
[1] 1eyq.a
0
0.2 0.1 - 0 0 - 0.8 -
[1] 1fm7.a 0.2
0
0 - 0 0 - 0.9 -
[1] 1fm8.a 0.2 0
0
- 0.1 0 - 1.0 -
[1] 1fm8.b 0.1 0 0.1
-
0 0.1 - 0.2 -
[1] 1jep.a 0.2 0.2 0.1 -
0
0.1 - 0.8 -
[1] 1jx0.a 0.2 0.3 0.3 - 0.9
0
- 0.7 -
[1] 1jx0.b 0.4 0.4 0.4 - 1.1 0.4
-
0.9 -
[1] 1jx1.c 0 0 0.1 - 0 0.1 -
0
-
[1] 1jx1.d 0.2 0.2 0.1 - 0.1 0.2 - 0.3
-
[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
1eyq.a
1fm7.a
1fm8.a
1fm8.b
1jep.a
1jx0.a
1jx0.b
1jx1.c
1jx1.d
[1] 1eyq.a
0
.04 .02 .05 .02 .09 .11 .06 .04
[1] 1fm7.a .04
0
.01 .05 .03 .08 .11 .06 .05
[1] 1fm8.a .02 .01
0
.06 .02 .08 .11 .08 .05
[1] 1fm8.b .05 .05 .06
0
.04 .11 .12 .01 .03
[1] 1jep.a .02 .03 .02 .04
0
.08 .11 .06 .04
[1] 1jx0.a .09 .08 .08 .11 .08
0
.04 .13 .11
[1] 1jx0.b .11 .11 .11 .12 .11 .04
0
.13 .12
[1] 1jx1.c .06 .06 .08 .01 .06 .13 .13
0
.03
[1] 1jx1.d .04 .05 .05 .03 .04 .11 .12 .03
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.3 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
1eyq.a
1fm7.a
1fm8.a
1fm8.b
1jep.a
1jx0.a
1jx0.b
1jx1.c
1jx1.d
[1] 1eyq.a
0
0.2 0.2 0.6 0.1 0.4 0.8 0.5 0.9
[1] 1fm7.a 0.2
0
0.1 0.5 0.1 0.4 0.7 0.5 0.9
[1] 1fm8.a 0.2 0.1
0
0.5 0.1 0.4 0.7 0.5 0.9
[1] 1fm8.b 0.6 0.5 0.5
0
0.5 0.6 0.7 0.4 0.9
[1] 1jep.a 0.1 0.1 0.1 0.5
0
0.4 0.7 0.4 0.9
[1] 1jx0.a 0.4 0.4 0.4 0.6 0.4
0
0.9 0.7 1.0
[1] 1jx0.b 0.8 0.7 0.7 0.7 0.7 0.9
0
0.6 0.6
[1] 1jx1.c 0.5 0.5 0.5 0.4 0.4 0.7 0.6
0
0.9
[1] 1jx1.d 0.9 0.9 0.9 0.9 0.9 1.0 0.6 0.9
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
1eyq.a
1fm7.a
1fm8.a
1fm8.b
1jep.a
1jx0.a
1jx0.b
1jx1.c
1jx1.d
[1] 1eyq.a
0
1.2 0.9 1.3 0.3 0.9 1.7 1.4 1.4
[1] 1fm7.a 1.2
0
0.9 0.9 1.2 1.3 1.4 0.9 1.2
[1] 1fm8.a 0.9 0.9
0
1.3 0.9 1.3 1.4 1.4 1.1
[1] 1fm8.b 1.3 0.9 1.3
0
1.4 1.4 1.5 0.9 1.3
[1] 1jep.a 0.3 1.2 0.9 1.4
0
0.9 1.7 1.3 1.4
[1] 1jx0.a 0.9 1.3 1.3 1.4 0.9
0
1.7 1.4 1.7
[1] 1jx0.b 1.7 1.4 1.4 1.5 1.7 1.7
0
1.6 1.2
[1] 1jx1.c 1.4 0.9 1.4 0.9 1.3 1.4 1.6
0
1.5
[1] 1jx1.d 1.4 1.2 1.1 1.3 1.4 1.7 1.2 1.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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