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FABI_BACSU_1_258

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_BACSU):96:98, 103, 148, 157, 158, 161, 193, 198:200, 202, 205, 20896:98, 103, 148, 157, 158, 161, 193, 198:200, 202, 205, 208
Cofactors (cF):nad

Full PDB list

3oif, 3oig

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
A
9
6
F
9
7
A
9
8
L
1
0
3
Y
1
4
8
N
1
5
7
Y
1
5
8
M
1
6
1
P
1
9
3
S
1
9
8
A
1
9
9
K
2
0
0
I
2
0
2
[1]3oif.a tcl17 . . . . . . . . . . . . . nad
[1]3oif.c none . . . . . - . . . - - - -
[1]3oig.a imj29 . . . . . . . . . . . . . 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

[download in TSV format]
   
PDB.ch
A1 cF
A
9
6
F
9
7
A
9
8
L
1
0
3
Y
1
4
8
N
1
5
7
Y
1
5
8
M
1
6
1
P
1
9
3
S
1
9
8
A
1
9
9
K
2
0
0
I
2
0
2
F
2
0
5
I
2
0
8
[1]3oif.a . . . . . . . . . . . . * . . nad
[1]3oif.c . . . . . - . . . - - - - - -
[1]3oig.a . . . . . . . . . . . . . . . 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
3oif.a:tcl
3oif.c is apo
3oig.a:imj
[1] 3oif.a
0.2
- 1.5
[1] 3oif.c 0.3
-
0.2
[1] 3oig.a 0.2 -
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
3oif.a
3oif.c
3oig.a
[1] 3oif.a
0
.11 .09
[1] 3oif.c .11
0
.03
[1] 3oig.a .09 .03
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
3oif.a
3oif.c
3oig.a
[1] 3oif.a
0
0.4 1.0
[1] 3oif.c 0.4
0
0.4
[1] 3oig.a 1.0 0.4
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.4 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
3oif.a
3oif.c
3oig.a
[1] 3oif.a
0
0.4 1.1
[1] 3oif.c 0.4
0
0.5
[1] 3oig.a 1.1 0.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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