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FABI_BRANA_80_382

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

Composition of the binding site

Protein chains monomer
A1 (FABI_BRANA):98:100, 104, 105, 125, 161:164, 209:213, 216, 259:261, 271, 275, 279, 306:309, 311, 313, 314, 317, 319, 32098:100, 104, 105, 125, 161:164, 209:213, 216, 259:261, 271, 275, 279, 306:309, 311, 313, 314, 317, 319, 320

Full PDB list

1cwu, 1d7o, 1eno, 1enp (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
G
9
8
I
9
9
A
1
0
0
G
1
0
4
Y
1
0
5
W
1
2
5
L
1
6
1
D
1
6
2
A
1
6
3
V
1
6
4
S
2
0
9
L
2
1
0
A
2
1
1
N
2
1
2
G
2
1
3
V
2
1
6
L
2
5
9
T
2
6
0
Y
2
6
1
Y
2
7
1
M
2
7
5
K
2
7
9
A
3
0
6
G
3
0
7
P
3
0
8
L
3
0
9
S
3
1
1
A
3
1
3
A
3
1
4
I
3
1
7
F
3
1
9
I
3
2
0
[1]1cwu.a nad.tdb61 . . . . . . . . . . . . G . . . . . . . . . . . . . . . . . . .
[1]1cwu.b nad,tdb61 . . . . . . . . . . . . G . . . . . . . . . . . . . . . . . . .
[1]1d7o.a nad,tcl61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]1eno.a nad44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

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
G
9
8
I
9
9
A
1
0
0
G
1
0
4
Y
1
0
5
W
1
2
5
L
1
6
1
D
1
6
2
A
1
6
3
V
1
6
4
S
2
0
9
L
2
1
0
A
2
1
1
N
2
1
2
G
2
1
3
V
2
1
6
L
2
5
9
T
2
6
0
Y
2
6
1
Y
2
7
1
M
2
7
5
K
2
7
9
A
3
0
6
G
3
0
7
P
3
0
8
L
3
0
9
S
3
1
1
A
3
1
3
A
3
1
4
I
3
1
7
F
3
1
9
I
3
2
0
[1]1cwu.a . . . . . . . . . . . . G . . . . . . . . . . . . . . . . . . .
[1]1cwu.b . . . . . . . . . . . . G . . . . . . . . . . . . . . . . . . .
[1]1d7o.a . . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . .
[1]1eno.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
1cwu.a:nad.tdb
1cwu.b:nad,tdb
1d7o.a:nad,tcl
1eno.a:nad
[1] 1cwu.a
0.2
0.5 0.7 0.6
[1] 1cwu.b 0.3
0.3
0.5 0.8
[1] 1d7o.a 0.8 0.9
0.1
0.3
[1] 1eno.a 1.6 1.8 1.0
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
1cwu.a
1cwu.b
1d7o.a
1eno.a
[1] 1cwu.a
0
.02 .06 .08
[1] 1cwu.b .02
0
.06 .08
[1] 1d7o.a .06 .06
0
.03
[1] 1eno.a .08 .08 .03
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 2.5 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
1cwu.a
1cwu.b
1d7o.a
1eno.a
[1] 1cwu.a
0
0.3 4.8 4.8
[1] 1cwu.b 0.3
0
4.8 4.8
[1] 1d7o.a 4.8 4.8
0
0.2
[1] 1eno.a 4.8 4.8 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 2.5 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
1cwu.a
1cwu.b
1d7o.a
1eno.a
[1] 1cwu.a
0
0.5 4.5 4.5
[1] 1cwu.b 0.5
0
4.5 4.5
[1] 1d7o.a 4.5 4.5
0
0.5
[1] 1eno.a 4.5 4.5 0.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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