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FABI_PSEAE_1_265

Enoyl-[acyl-carrier-protein] reductase [NADH] FabI [Short-chain dehydrogenases/reductases (SDR) family. FabI subfamily]

Composition of the binding site

Protein chains monomer
A1 (FABI_PSEAE):94:97, 102, 149, 159, 162, 166, 194, 199, 200, 203, 206, 20994:97, 102, 149, 159, 162, 166, 194, 199, 200, 203, 206, 209
Cofactors (cF):nad

Full PDB list

4nqz, 4nr0

Pocket contact map

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PDB.ch
   
ligand
A1 cF
G
9
5
F
9
6
A
9
7
L
1
0
2
Y
1
4
9
Y
1
5
9
P
1
9
4
A
1
9
9
A
2
0
0
I
2
0
3
F
2
0
6
M
2
0
9
[1]4nqz.a none . . . . . . . - - - - .
[1]4nr0.d tcl17 . . . . . . . . . . . . nad

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 cF
V
9
4
G
9
5
F
9
6
A
9
7
L
1
0
2
Y
1
4
9
Y
1
5
9
M
1
6
2
K
1
6
6
P
1
9
4
A
1
9
9
A
2
0
0
I
2
0
3
F
2
0
6
M
2
0
9
[1]4nqz.a . . . . . . . . . . - - - - .
[1]4nr0.d . . . . . . . . . . . . . . . nad

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
4nqz.a is apo
4nr0.d:tcl
[1] 4nqz.a
-
0.9
[1] 4nr0.d -
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
4nqz.a
4nr0.d
[1] 4nqz.a
0
.06
[1] 4nr0.d .06
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.9 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
4nqz.a
4nr0.d
[1] 4nqz.a
0
1.5
[1] 4nr0.d 1.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.7 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
4nqz.a
4nr0.d
[1] 4nqz.a
0
1.8
[1] 4nr0.d 1.8
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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