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CAS1_STRC2_1_324

Clavaminate synthase 1 [Clavaminate synthase family]

Composition of the binding site

Protein chains monomer
A1 (CAS1_STRC2):114, 132:134, 144, 146, 147, 202, 233, 235, 236, 297, 299114, 132:134, 144, 146, 147, 202, 233, 235, 236, 297, 299
Metals (Me):Fe

Full PDB list

1drt, 1dry, 1ds0, 1ds1, 1gvg (redundant Pocketome entry)

Pocket contact map

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PDB.ch
   
ligand
A1 Me
L
1
1
4
L
1
3
2
S
1
3
3
S
1
3
4
H
1
4
4
E
1
4
6
M
1
4
7
D
2
0
2
D
2
3
3
E
2
3
5
L
2
3
6
R
2
9
7
Y
2
9
9
[1]1drt.a pcv14 . . . . . . . . . . . . . Fe
[1]1dry.a aag15 . . . . . . . . . . . . . Fe
[1]1ds1.a none . . . . . . . . . . . . . Fe
[1]1gvg.a pcx16 . . . . . . . . . . . . . Fe

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 Me
L
1
1
4
L
1
3
2
S
1
3
3
S
1
3
4
H
1
4
4
E
1
4
6
M
1
4
7
D
2
0
2
D
2
3
3
E
2
3
5
L
2
3
6
R
2
9
7
Y
2
9
9
[1]1drt.a . . . . . . . . . . . . . Fe
[1]1dry.a . . . . . . . . . . . . . Fe
[1]1ds1.a . . . . . . . . . . . . . Fe
[1]1gvg.a . . . . . . . . . . . . . Fe

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
1drt.a:pcv
1dry.a:aag
1ds1.a is apo
1gvg.a:pcx
[1] 1drt.a
0.1
0.1 - 0.2
[1] 1dry.a 0.2
0.1
- 0.2
[1] 1ds1.a 0.2 0.1
-
0.4
[1] 1gvg.a 0.2 0 -
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
1drt.a
1dry.a
1ds1.a
1gvg.a
[1] 1drt.a
0
.03 .03 .04
[1] 1dry.a .03
0
.03 .02
[1] 1ds1.a .03 .03
0
.05
[1] 1gvg.a .04 .02 .05
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.4 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
1drt.a
1dry.a
1ds1.a
1gvg.a
[1] 1drt.a
0
0.2 0.2 0.4
[1] 1dry.a 0.2
0
0.2 0.3
[1] 1ds1.a 0.2 0.2
0
0.5
[1] 1gvg.a 0.4 0.3 0.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.2 Å)

Pockets (x) vs pockets (y) colored by RMSD of all site residue atoms

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
1drt.a
1dry.a
1ds1.a
1gvg.a
[1] 1drt.a
0
0.5 0.5 0.6
[1] 1dry.a 0.5
0
0.3 0.4
[1] 1ds1.a 0.5 0.3
0
0.5
[1] 1gvg.a 0.6 0.4 0.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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