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ACAC_YEAST_1477_2229_inhibitor

Acetyl-CoA carboxylase

Composition of the binding site

Protein chains homodimer [domain annotation]
A1 (ACAC_YEAST):R: Carboxyltransferase (1920, 1923, 1925, 1954:1959, 1996:1998, 2024:2026, 2028, 2029, 2032, 2033)
D: CoA carboxyltransferase C-terminal (1920, 1923, 1925, 1954:1959, 1996:1998, 2024:2026, 2028, 2029, 2032, 2033)
1920, 1923, 1925, 1954:1959, 1996:1998, 2024:2026, 2028, 2029, 2032, 2033
A2 (ACAC_YEAST):R: Carboxyltransferase (1756, 1757, 1760:1762, 1764:1766)
D: CoA carboxyltransferase N-terminal (1756, 1757, 1760:1762, 1764:1766)
733:736, 1756, 1757, 1760:1762, 1764:1766

Full PDB list

1od2, 1od4, 1uyr, 1uys, 1uyt, 1uyv, 1w2x, 3h0j, 3h0q, 3h0s, 3k8x, 3pgq, 3tv5, 3tvu, 3tvw, 3tz3, 4wyo, 4wz8, 5csk, 5csl, 5ctb, 5ctc, 5cte (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2
P
1
9
2
0
V
1
9
2
3
H
1
9
2
5
R
1
9
5
4
G
1
9
5
5
F
1
9
5
6
S
1
9
5
7
G
1
9
5
8
G
1
9
5
9
G
1
9
9
7
G
1
9
9
8
V
2
0
2
4
L
2
0
2
5
E
2
0
2
6
Q
2
0
2
8
G
2
0
2
9
G
2
0
3
2
I
2
0
3
3
K
7
3
5
L
1
7
5
6
T
1
7
5
7
P
1
7
6
0
A
1
7
6
1
I
1
7
6
2
K
1
7
6
4
M
1
7
6
5
L
1
7
6
6
[1]1od2.a none . . . . . . . . . . . . . . . . . . - . . . . . . * .
[1]1w2x.b rcp36 . . . . . . . . . . . . . . . . . . - . . . . . . . .
[1]3h0j.a b3634 . . . . . . . . . . . . . . . . . . - . . . . . . . .
[1]3h0q.a b3736 . . . . . . . . . . . . . . . . . . - . . . . . . . .
[1]3h0s.a b3828 . . . . . . . . . . . . . . . . . . - . . . . . . . .
[1]3pgq.a none . . . . . . . . . . . . . . . . . . - . . . . . . . .
[1]3tv5.c rcp36 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]3tvu.a b3736 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]3tvw.a 07h30 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]3tz3.a none A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]3tz3.b b3634 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]4wyo.c 3w230 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]4wz8.c 3w729 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]5csl.b bti15 . . . . . . . . . . . . . . . . . . * . . . . . . . .
[1]5ctb.a 57j30 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]5ctc.a 57k28 A . F . . . . . . . . . . . E . E . - . . S . L . V .
[1]5cte.b 57l31 A . F . . . . . . . . . . . E . E . - . . S . L . V .

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 A2
P
1
9
2
0
V
1
9
2
3
H
1
9
2
5
R
1
9
5
4
G
1
9
5
5
F
1
9
5
6
S
1
9
5
7
G
1
9
5
8
G
1
9
5
9
R
1
9
9
6
G
1
9
9
7
G
1
9
9
8
V
2
0
2
4
L
2
0
2
5
E
2
0
2
6
Q
2
0
2
8
G
2
0
2
9
G
2
0
3
2
I
2
0
3
3
V
7
3
3
M
7
3
4
K
7
3
5
M
7
3
6
L
1
7
5
6
T
1
7
5
7
P
1
7
6
0
A
1
7
6
1
I
1
7
6
2
K
1
7
6
4
M
1
7
6
5
L
1
7
6
6
[1]1od2.a . . . . . . . . . . . . . . . . . . . - - - - . . . . . . mse .
[1]1w2x.b . . . . . . . . . . . . . . . . . . . - - - - . . . . . . . .
[1]3h0j.a . . . . . . . . . . . . . . . . . . . - - - - . . . . . . . .
[1]3h0q.a . . . . . . . . . . . . . . . . . . . - - - - . . . . . . . .
[1]3h0s.a . . . . . . . . . . . . . . . . . . . - - - - . . . . . . . .
[1]3pgq.a . . . . . . . . . . . . . . . . . . . - - - - . . . . . . . .
[1]3tv5.c A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]3tvu.a A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]3tvw.a A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]3tz3.a A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]3tz3.b A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]4wyo.c A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]4wz8.c A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]5csl.b . . . . . . . . . . . . . . . . . . . . . * . . . . . . . * .
[1]5ctb.a A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]5ctc.a A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .
[1]5cte.b A . F . . . . . . . . . . . . E . E . - - - - . . S . L . V .

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
1od2.a is apo
1w2x.b:rcp
3h0j.a:b36
3h0q.a:b37
3h0s.a:b38
3pgq.a is apo
3tv5.c:rcp
3tvu.a:b37
3tvw.a:07h
3tz3.a is apo
3tz3.b:b36
4wyo.c:3w2
4wz8.c:3w7
5csl.b:bti
5ctb.a:57j
5ctc.a:57k
5cte.b:57l
[1] 1od2.a
-
1.1 0.7 0.8 0.7 - 0.8 1.0 0.4 - 0.7 0.8 0.8 0.4 0.8 0.6 0.9
[1] 1w2x.b -
0
0.2 0.3 0 - 0.2 0 0 - 0.2 0.1 0.2 0.5 0 0.1 0
[1] 3h0j.a - 0.1
0
0.1 0 - 0.1 0.2 0 - 0 0.1 0.1 0.3 0.1 0.1 0.1
[1] 3h0q.a - 0.1 0.1
0
0.1 - 0.1 0.2 0 - 0 0.1 0.1 0.2 0.1 0.1 0.1
[1] 3h0s.a - 0.1 0.2 0.2
0
- 0.2 0 0 - 0.1 0.1 0.1 0.2 0 0.1 0.1
[1] 3pgq.a - 0.6 0.5 0.9 0.3
-
0.6 0.5 0.3 - 0.4 0.2 0.5 0.1 0.4 0.4 0.6
[1] 3tv5.c - 0.2 0.2 0.4 0.1 -
0
0 0 - 0.2 0.2 0.1 0.1 0.1 0 0.3
[1] 3tvu.a - 0.6 0.3 0.3 0.2 - 0.2
0
0 - 0 0.1 0.1 0.3 0 0 0.2
[1] 3tvw.a - 1.7 1.4 1.3 0.2 - 1.1 0.6
0
- 0.9 0.2 0.1 0.2 0.1 0.1 0.3
[1] 3tz3.a - 0.4 0.5 0.7 0.1 - 0.2 0 0.1
-
0 0.1 0.1 0.3 0 0 0.3
[1] 3tz3.b - 0.3 0.4 0.5 0.1 - 0.2 0 0.1 -
0
0.1 0.1 0.3 0 0 0.2
[1] 4wyo.c - 1.4 0.7 1.1 0 - 1.0 0.4 1.1 - 0.5
0
0.1 0.2 0 0.3 0.4
[1] 4wz8.c - 1.6 0.6 1.1 0.2 - 0.7 0.6 0.9 - 0.4 0.1
0
0.2 0 0.1 0.2
[1] 5csl.b - 2.7 3.8 4.3 4.1 - 3.5 5.4 3.7 - 5.5 5.7 4.2
0.7
5.4 3.9 4.6
[1] 5ctb.a - 1.0 0.5 0.8 0.1 - 0.2 0.3 0.6 - 0.2 0.1 0 0.1
0
0 0.2
[1] 5ctc.a - 0.4 0.2 0.6 0.1 - 0.1 0 0 - 0.2 0 0.1 0.1 0
0
0.1
[1] 5cte.b - 0.7 0.2 0.5 0 - 0.1 0.1 0.5 - 0.2 0 0.1 0.2 0 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
1od2.a
1w2x.b
3h0j.a
3h0q.a
3h0s.a
3pgq.a
3tv5.c
3tvu.a
3tvw.a
3tz3.a
3tz3.b
4wyo.c
4wz8.c
5csl.b
5ctb.a
5ctc.a
5cte.b
[1] 1od2.a
0
.06 .07 .05 .06 .06 .07 .09 .10 .09 .09 .09 .10 .21 .10 .07 .09
[1] 1w2x.b .06
0
.02 .03 .03 .07 .04 .05 .07 .06 .05 .07 .07 .24 .06 .04 .05
[1] 3h0j.a .07 .02
0
.02 .03 .06 .04 .03 .08 .05 .04 .08 .08 .25 .05 .05 .05
[1] 3h0q.a .05 .03 .02
0
.02 .05 .03 .05 .06 .05 .04 .07 .07 .24 .05 .05 .05
[1] 3h0s.a .06 .03 .03 .02
0
.05 .02 .05 .06 .05 .05 .06 .07 .23 .05 .04 .04
[1] 3pgq.a .06 .07 .06 .05 .05
0
.05 .06 .07 .06 .06 .09 .10 .21 .06 .05 .07
[1] 3tv5.c .07 .04 .04 .03 .02 .05
0
.04 .06 .04 .04 .06 .06 .23 .04 .01 .04
[1] 3tvu.a .09 .05 .03 .05 .05 .06 .04
0
.07 .01 0 .08 .08 .25 .03 .03 .05
[1] 3tvw.a .10 .07 .08 .06 .06 .07 .06 .07
0
.07 .07 .10 .10 .24 .07 .06 .08
[1] 3tz3.a .09 .06 .05 .05 .05 .06 .04 .01 .07
0
.01 .09 .08 .25 .04 .04 .06
[1] 3tz3.b .09 .05 .04 .04 .05 .06 .04 0 .07 .01
0
.09 .08 .25 .03 .04 .05
[1] 4wyo.c .09 .07 .08 .07 .06 .09 .06 .08 .10 .09 .09
0
.02 .27 .05 .06 .05
[1] 4wz8.c .10 .07 .08 .07 .07 .10 .06 .08 .10 .08 .08 .02
0
.26 .05 .05 .05
[1] 5csl.b .21 .24 .25 .24 .23 .21 .23 .25 .24 .25 .25 .27 .26
0
.26 .24 .25
[1] 5ctb.a .10 .06 .05 .05 .05 .06 .04 .03 .07 .04 .03 .05 .05 .26
0
.03 .03
[1] 5ctc.a .07 .04 .05 .05 .04 .05 .01 .03 .06 .04 .04 .06 .05 .24 .03
0
.04
[1] 5cte.b .09 .05 .05 .05 .04 .07 .04 .05 .08 .06 .05 .05 .05 .25 .03 .04
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.0 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone 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
1od2.a
1w2x.b
3h0j.a
3h0q.a
3h0s.a
3pgq.a
3tv5.c
3tvu.a
3tvw.a
3tz3.a
3tz3.b
4wyo.c
4wz8.c
5csl.b
5ctb.a
5ctc.a
5cte.b
[1] 1od2.a
0
0.6 0.5 0.6 0.5 0.6 0.5 0.7 0.7 0.6 0.6 0.8 0.9 1.1 0.6 0.6 0.5
[1] 1w2x.b 0.6
0
0.5 0.9 0.4 0.6 0.5 0.8 0.8 0.7 0.7 0.9 1.0 1.0 0.8 0.7 0.5
[1] 3h0j.a 0.5 0.5
0
0.7 0.4 0.6 0.4 0.7 0.7 0.6 0.6 0.8 0.9 1.1 0.6 0.6 0.5
[1] 3h0q.a 0.6 0.9 0.7
0
0.7 0.8 0.8 0.7 0.5 0.7 0.7 0.8 0.8 1.2 0.5 0.6 0.6
[1] 3h0s.a 0.5 0.4 0.4 0.7
0
0.6 0.4 0.7 0.6 0.6 0.6 0.7 0.8 0.9 0.6 0.5 0.5
[1] 3pgq.a 0.6 0.6 0.6 0.8 0.6
0
0.5 0.9 0.8 0.7 0.7 1.0 1.1 1.1 0.8 0.8 0.7
[1] 3tv5.c 0.5 0.5 0.4 0.8 0.4 0.5
0
0.7 0.7 0.6 0.6 0.8 0.9 1.1 0.6 0.6 0.5
[1] 3tvu.a 0.7 0.8 0.7 0.7 0.7 0.9 0.7
0
0.4 0.3 0.3 0.5 0.5 1.0 0.3 0.3 0.6
[1] 3tvw.a 0.7 0.8 0.7 0.5 0.6 0.8 0.7 0.4
0
0.5 0.5 0.4 0.4 1.0 0.2 0.2 0.5
[1] 3tz3.a 0.6 0.7 0.6 0.7 0.6 0.7 0.6 0.3 0.5
0
0.1 0.6 0.7 0.9 0.4 0.4 0.5
[1] 3tz3.b 0.6 0.7 0.6 0.7 0.6 0.7 0.6 0.3 0.5 0.1
0
0.6 0.7 1.0 0.4 0.4 0.5
[1] 4wyo.c 0.8 0.9 0.8 0.8 0.7 1.0 0.8 0.5 0.4 0.6 0.6
0
0.2 1.1 0.5 0.4 0.6
[1] 4wz8.c 0.9 1.0 0.9 0.8 0.8 1.1 0.9 0.5 0.4 0.7 0.7 0.2
0
1.1 0.5 0.4 0.7
[1] 5csl.b 1.1 1.0 1.1 1.2 0.9 1.1 1.1 1.0 1.0 0.9 1.0 1.1 1.1
0
1.0 1.0 1.1
[1] 5ctb.a 0.6 0.8 0.6 0.5 0.6 0.8 0.6 0.3 0.2 0.4 0.4 0.5 0.5 1.0
0
0.2 0.5
[1] 5ctc.a 0.6 0.7 0.6 0.6 0.5 0.8 0.6 0.3 0.2 0.4 0.4 0.4 0.4 1.0 0.2
0
0.4
[1] 5cte.b 0.5 0.5 0.5 0.6 0.5 0.7 0.5 0.6 0.5 0.5 0.5 0.6 0.7 1.1 0.5 0.4
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.6 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
1od2.a
1w2x.b
3h0j.a
3h0q.a
3h0s.a
3pgq.a
3tv5.c
3tvu.a
3tvw.a
3tz3.a
3tz3.b
4wyo.c
4wz8.c
5csl.b
5ctb.a
5ctc.a
5cte.b
[1] 1od2.a
0
1.2 0.9 0.9 1.0 1.1 1.2 0.9 1.1 1.0 1.0 1.0 1.0 1.3 1.1 0.8 1.1
[1] 1w2x.b 1.2
0
1.2 1.4 1.3 1.2 1.0 1.3 1.2 1.2 1.3 1.3 1.3 1.6 1.2 1.1 1.1
[1] 3h0j.a 0.9 1.2
0
0.8 0.5 1.0 1.0 0.9 1.1 0.8 0.8 1.0 1.1 1.3 0.9 0.8 0.8
[1] 3h0q.a 0.9 1.4 0.8
0
0.9 1.1 1.2 0.9 0.9 0.9 0.9 1.0 1.1 1.4 0.8 0.9 0.9
[1] 3h0s.a 1.0 1.3 0.5 0.9
0
1.1 0.9 0.9 1.0 0.8 0.8 1.0 1.1 1.2 0.9 0.9 0.8
[1] 3pgq.a 1.1 1.2 1.0 1.1 1.1
0
1.2 1.3 1.3 1.2 1.2 1.4 1.4 1.4 1.2 1.3 1.2
[1] 3tv5.c 1.2 1.0 1.0 1.2 0.9 1.2
0
1.3 1.0 0.9 0.9 1.3 1.4 1.4 1.1 1.2 0.8
[1] 3tvu.a 0.9 1.3 0.9 0.9 0.9 1.3 1.3
0
0.9 0.9 0.9 0.9 0.8 1.2 0.8 0.7 1.2
[1] 3tvw.a 1.1 1.2 1.1 0.9 1.0 1.3 1.0 0.9
0
0.8 0.8 1.1 1.0 1.3 0.8 0.9 1.0
[1] 3tz3.a 1.0 1.2 0.8 0.9 0.8 1.2 0.9 0.9 0.8
0
0.1 1.1 1.2 1.1 0.9 0.8 0.9
[1] 3tz3.b 1.0 1.3 0.8 0.9 0.8 1.2 0.9 0.9 0.8 0.1
0
1.1 1.2 1.2 0.9 0.8 0.9
[1] 4wyo.c 1.0 1.3 1.0 1.0 1.0 1.4 1.3 0.9 1.1 1.1 1.1
0
0.6 1.2 0.9 0.8 1.0
[1] 4wz8.c 1.0 1.3 1.1 1.1 1.1 1.4 1.4 0.8 1.0 1.2 1.2 0.6
0
1.3 0.9 0.9 1.2
[1] 5csl.b 1.3 1.6 1.3 1.4 1.2 1.4 1.4 1.2 1.3 1.1 1.2 1.2 1.3
0
1.2 1.2 1.3
[1] 5ctb.a 1.1 1.2 0.9 0.8 0.9 1.2 1.1 0.8 0.8 0.9 0.9 0.9 0.9 1.2
0
0.9 1.0
[1] 5ctc.a 0.8 1.1 0.8 0.9 0.9 1.3 1.2 0.7 0.9 0.8 0.8 0.8 0.9 1.2 0.9
0
1.1
[1] 5cte.b 1.1 1.1 0.8 0.9 0.8 1.2 0.8 1.2 1.0 0.9 0.9 1.0 1.2 1.3 1.0 1.1
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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