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FABI_BACCR_1_256

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_BACCR):94:102, 119, 147, 148, 154:157, 160, 192, 197:201, 204, 20794:102, 119, 147, 148, 154:157, 160, 192, 197:201, 204, 207
Cofactors (cF):nad/ndp

Full PDB list

2qio, 3oje, 3ojf

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
A
9
5
F
9
6
A
9
7
R
9
9
L
1
0
2
Y
1
4
7
V
1
5
4
N
1
5
6
Y
1
5
7
M
1
6
0
P
1
9
2
S
1
9
7
A
1
9
8
K
1
9
9
V
2
0
1
F
2
0
4
I
2
0
7
[1]2qio.c tcl17 . . . . . . . . . . . . . . . . . nad
[1]3ojf.d imj29 . . . . . . . . . . . . . . . . . ndp
[2]3oje.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

[download in TSV format]
   
PDB.ch
A1 cF
I
9
4
A
9
5
F
9
6
A
9
7
N
9
8
R
9
9
D
1
0
0
D
1
0
1
L
1
0
2
N
1
1
9
Y
1
4
7
L
1
4
8
V
1
5
4
K
1
5
5
N
1
5
6
Y
1
5
7
M
1
6
0
P
1
9
2
S
1
9
7
A
1
9
8
K
1
9
9
G
2
0
0
V
2
0
1
F
2
0
4
I
2
0
7
[1]2qio.c . . . . . . . . . . . . . . . . . . . . . . * . . nad
[1]3ojf.d . . . . . . . . . . . . . . . . . . . . . . . . . ndp
[2]3oje.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
2qio.c:tcl
3ojf.d:imj
3oje.a is apo
[1] 2qio.c
0.1
1.3 -
[1] 3ojf.d 0.4
0.1
-
[2] 3oje.a 10 9.8
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 clusters)

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
2qio.c
3ojf.d
3oje.a
[1] 2qio.c
0
.06 .57
[1] 3ojf.d .06
0
.52
[2] 3oje.a .57 .52
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.5 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
2qio.c
3ojf.d
3oje.a
[1] 2qio.c
0
1.0 6.0
[1] 3ojf.d 1.0
0
6.0
[2] 3oje.a 6.0 6.0
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.0 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
2qio.c
3ojf.d
3oje.a
[1] 2qio.c
0
1.5 7.1
[1] 3ojf.d 1.5
0
7.4
[2] 3oje.a 7.1 7.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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