Receptor
PDB id Resolution Class Description Source Keywords
4RJJ 2.34 Å EC: 4.1.3.18 ACETOLACTATE SYNTHASE FROM BACILLUS SUBTILIS BOUND TO THDP - FORM II BACILLUS SUBTILIS LYASE THDP
Ref.: DETAILED STRUCTURE-FUNCTION CORRELATIONS OF BACILLU SUBTILIS ACETOLACTATE SYNTHASE. CHEMBIOCHEM V. 16 110 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PG4 D:603;
B:603;
E:604;
A:603;
E:607;
B:605;
A:604;
F:603;
H:603;
D:607;
A:606;
C:603;
C:605;
B:606;
H:604;
E:603;
A:605;
D:606;
D:604;
C:606;
G:605;
H:605;
F:604;
E:606;
E:605;
F:605;
G:606;
D:605;
G:603;
C:604;
G:604;
B:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
TPP A:601;
H:601;
F:601;
E:601;
B:601;
D:601;
C:601;
G:601;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
MG C:602;
E:602;
D:602;
H:602;
F:602;
G:602;
A:602;
B:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
ACT D:608;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RJK 2.5 Å EC: 4.1.3.18 ACETOLACTATE SYNTHASE FROM BACILLUS SUBTILIS BOUND TO LTHDP FORM II BACILLUS SUBTILIS LYASE THDP
Ref.: DETAILED STRUCTURE-FUNCTION CORRELATIONS OF BACILLU SUBTILIS ACETOLACTATE SYNTHASE. CHEMBIOCHEM V. 16 110 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4RJK - PYR C3 H4 O3 CC(=O)C(=O....
2 4RJJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4RJK - PYR C3 H4 O3 CC(=O)C(=O....
2 4RJJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RJK - PYR C3 H4 O3 CC(=O)C(=O....
2 4RJJ - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 1OZF - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 1OZG - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
5 1OZH - HE3 C14 H22 N4 O8 P2 S Cc1ncc2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 NDQ 0.769231 0.909091
6 TMV 0.769231 0.958333
7 2TP 0.725 0.932432
8 VNP 0.721519 0.958904
9 VIB 0.621622 0.75
10 PYI 0.581395 0.887324
11 HTL 0.566667 0.958904
12 TDW 0.566667 0.972222
13 AUJ 0.55914 0.921053
14 N1T 0.556818 0.985714
15 FTP 0.551724 0.835616
16 THV 0.548387 0.958904
17 TPW 0.546512 0.9
18 WWF 0.542553 0.933333
19 TD6 0.540816 0.921053
20 THY 0.536842 0.945946
21 TOG 0.536082 0.921053
22 TDL 0.53125 0.897436
23 THW 0.530612 0.958904
24 TD9 0.53 0.921053
25 TD8 0.53 0.921053
26 TDK 0.525773 0.921053
27 D7K 0.490566 0.909091
28 R1T 0.489362 0.887324
29 S1T 0.489362 0.887324
30 TPU 0.483146 0.842105
31 5SR 0.479167 0.945205
32 T6F 0.476636 0.897436
33 T5X 0.476636 0.897436
34 1U0 0.474227 0.84
35 8PA 0.459459 0.945946
36 8EO 0.457447 0.92
37 8FL 0.457447 0.894737
38 TZD 0.451613 0.883117
39 O2T 0.45098 0.909091
40 TDM 0.443299 0.894737
41 8EL 0.442105 0.894737
42 G8G 0.44086 0.805195
43 TDN 0.415842 0.871795
44 THD 0.411765 0.839506
45 8N9 0.411765 0.839506
46 MP5 0.407895 0.676056
47 TD7 0.40566 0.85
48 DPX 0.4 0.734177
Similar Ligands (3D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 8EF 0.9955
2 TP9 0.9752
3 HTD 0.9623
4 HE3 0.9027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RJK; Ligand: TDL; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 4rjk.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2NXW TPP 39.115
2 2NXW TPP 39.115
3 4D5G FAD 40.1051
4 4D5G TPP 40.1051
5 4D5G FAD 40.1051
6 4D5G TPP 40.1051
7 1UPA TPP 46.9459
8 2IHT TPP 46.9459
9 2IHT TPP 46.9459
10 1UPA TPP 46.9459
11 2IHT TPP 46.9459
12 1UPA TPP 46.9459
13 1UPA TPP 46.9459
14 2IHT TPP 46.9459
15 2IHU TP9 47.8185
16 2IHU TP9 47.8185
17 2IHU TP9 47.8185
18 2IHU TP9 47.8185
19 1T9D FAD 48.5114
20 1T9D P25 48.5114
21 1T9D 1MM 48.5114
22 1T9D PYD 48.5114
23 1T9D PYD 48.5114
24 1T9D P25 48.5114
25 1T9D FAD 48.5114
26 1T9D 1MM 48.5114
27 5WKC AUJ 48.5114
28 5WKC TP9 48.5114
29 5WKC TP9 48.5114
30 5WKC TP9 48.5114
Pocket No.: 2; Query (leader) PDB : 4RJK; Ligand: TDL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4rjk.bio3) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4rjk.bio3) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4rjk.bio3) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 36
This union binding pocket(no: 5) in the query (biounit: 4rjk.bio3) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2NXW TPP 39.115
2 2NXW TPP 39.115
3 4D5G FAD 40.1051
4 4D5G TPP 40.1051
5 4D5G TPP 40.1051
6 4D5G FAD 40.1051
7 2UZ1 TPP 43.7828
8 3IAE D7K 43.7828
9 2UZ1 TPP 43.7828
10 2UZ1 TPP 43.7828
11 2UZ1 TPP 43.7828
12 3IAE D7K 43.7828
13 1UPA TPP 46.9459
14 2IHT TPP 46.9459
15 2IHT TPP 46.9459
16 1UPA TPP 46.9459
17 2IHT TPP 46.9459
18 1UPA TPP 46.9459
19 1UPA TPP 46.9459
20 2IHT TPP 46.9459
21 2IHU TP9 47.8185
22 2IHU TP9 47.8185
23 2IHU TP9 47.8185
24 2IHU TP9 47.8185
25 5WKC TP9 48.5114
26 5WKC AUJ 48.5114
27 5WKC TP9 48.5114
28 5WKC TP9 48.5114
29 1T9D P25 48.5114
30 1T9D 1MM 48.5114
31 1T9D FAD 48.5114
32 1T9D PYD 48.5114
33 1T9D 1MM 48.5114
34 1T9D PYD 48.5114
35 1T9D P25 48.5114
36 1T9D FAD 48.5114
Pocket No.: 6; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4rjk.bio3) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4rjk.bio3) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4rjk.bio3) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4rjk.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4rjk.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33
This union binding pocket(no: 11) in the query (biounit: 4rjk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G FAD 40.1051
2 4D5G TPP 40.1051
3 4D5G TPP 40.1051
4 4D5G FAD 40.1051
5 2UZ1 TPP 43.7828
6 2UZ1 TPP 43.7828
7 2UZ1 TPP 43.7828
8 2UZ1 TPP 43.7828
9 1YBH P22 44.6585
10 1UPA TPP 46.9459
11 1UPA TPP 46.9459
12 2IHT TPP 46.9459
13 2IHT TPP 46.9459
14 2IHT TPP 46.9459
15 1UPA TPP 46.9459
16 1UPA TPP 46.9459
17 2IHT TPP 46.9459
18 5WKC TP9 48.5114
19 5WKC TP9 48.5114
20 5WKC TP9 48.5114
21 1T9D P22 48.5114
22 1T9D P22 48.5114
23 5WKC AUJ 48.5114
24 1T9D P25 48.5114
25 1T9D PYD 48.5114
26 1T9D FAD 48.5114
27 1T9D 1MM 48.5114
28 1T9D P25 48.5114
29 1T9D FAD 48.5114
30 1T9D 1MM 48.5114
31 1T9D PYD 48.5114
32 1T9D PYD 48.5114
33 1T9D PYD 48.5114
Pocket No.: 12; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33
This union binding pocket(no: 12) in the query (biounit: 4rjk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G FAD 40.1051
2 4D5G TPP 40.1051
3 4D5G FAD 40.1051
4 4D5G TPP 40.1051
5 2UZ1 TPP 43.7828
6 2UZ1 TPP 43.7828
7 2UZ1 TPP 43.7828
8 2UZ1 TPP 43.7828
9 1YBH P22 44.6585
10 1UPA TPP 46.9459
11 1UPA TPP 46.9459
12 2IHT TPP 46.9459
13 2IHT TPP 46.9459
14 1UPA TPP 46.9459
15 2IHT TPP 46.9459
16 1UPA TPP 46.9459
17 2IHT TPP 46.9459
18 5WKC TP9 48.5114
19 5WKC TP9 48.5114
20 5WKC TP9 48.5114
21 1T9D P22 48.5114
22 1T9D P22 48.5114
23 5WKC AUJ 48.5114
24 1T9D PYD 48.5114
25 1T9D FAD 48.5114
26 1T9D 1MM 48.5114
27 1T9D P25 48.5114
28 1T9D PYD 48.5114
29 1T9D PYD 48.5114
30 1T9D FAD 48.5114
31 1T9D 1MM 48.5114
32 1T9D P25 48.5114
33 1T9D PYD 48.5114
Pocket No.: 13; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33
This union binding pocket(no: 13) in the query (biounit: 4rjk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G FAD 40.1051
2 4D5G TPP 40.1051
3 4D5G FAD 40.1051
4 4D5G TPP 40.1051
5 2UZ1 TPP 43.7828
6 2UZ1 TPP 43.7828
7 2UZ1 TPP 43.7828
8 2UZ1 TPP 43.7828
9 1YBH P22 44.6585
10 1UPA TPP 46.9459
11 1UPA TPP 46.9459
12 2IHT TPP 46.9459
13 2IHT TPP 46.9459
14 1UPA TPP 46.9459
15 2IHT TPP 46.9459
16 1UPA TPP 46.9459
17 2IHT TPP 46.9459
18 5WKC TP9 48.5114
19 5WKC TP9 48.5114
20 5WKC TP9 48.5114
21 1T9D P22 48.5114
22 1T9D 1MM 48.5114
23 1T9D P25 48.5114
24 1T9D FAD 48.5114
25 1T9D PYD 48.5114
26 1T9D P25 48.5114
27 1T9D FAD 48.5114
28 1T9D PYD 48.5114
29 1T9D 1MM 48.5114
30 1T9D P22 48.5114
31 5WKC AUJ 48.5114
32 1T9D PYD 48.5114
33 1T9D PYD 48.5114
Pocket No.: 14; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33
This union binding pocket(no: 14) in the query (biounit: 4rjk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G FAD 40.1051
2 4D5G TPP 40.1051
3 4D5G FAD 40.1051
4 4D5G TPP 40.1051
5 2UZ1 TPP 43.7828
6 2UZ1 TPP 43.7828
7 2UZ1 TPP 43.7828
8 2UZ1 TPP 43.7828
9 1YBH P22 44.6585
10 1UPA TPP 46.9459
11 1UPA TPP 46.9459
12 2IHT TPP 46.9459
13 2IHT TPP 46.9459
14 1UPA TPP 46.9459
15 2IHT TPP 46.9459
16 1UPA TPP 46.9459
17 2IHT TPP 46.9459
18 5WKC TP9 48.5114
19 5WKC TP9 48.5114
20 5WKC TP9 48.5114
21 1T9D P22 48.5114
22 1T9D P22 48.5114
23 5WKC AUJ 48.5114
24 1T9D PYD 48.5114
25 1T9D PYD 48.5114
26 1T9D P25 48.5114
27 1T9D 1MM 48.5114
28 1T9D FAD 48.5114
29 1T9D PYD 48.5114
30 1T9D PYD 48.5114
31 1T9D FAD 48.5114
32 1T9D 1MM 48.5114
33 1T9D P25 48.5114
Pocket No.: 15; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33
This union binding pocket(no: 15) in the query (biounit: 4rjk.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G FAD 40.1051
2 4D5G TPP 40.1051
3 4D5G TPP 40.1051
4 4D5G FAD 40.1051
5 2UZ1 TPP 43.7828
6 2UZ1 TPP 43.7828
7 2UZ1 TPP 43.7828
8 2UZ1 TPP 43.7828
9 1YBH P22 44.6585
10 1UPA TPP 46.9459
11 1UPA TPP 46.9459
12 2IHT TPP 46.9459
13 2IHT TPP 46.9459
14 2IHT TPP 46.9459
15 1UPA TPP 46.9459
16 1UPA TPP 46.9459
17 2IHT TPP 46.9459
18 5WKC TP9 48.5114
19 5WKC TP9 48.5114
20 5WKC TP9 48.5114
21 1T9D P22 48.5114
22 1T9D P22 48.5114
23 5WKC AUJ 48.5114
24 1T9D PYD 48.5114
25 1T9D FAD 48.5114
26 1T9D P25 48.5114
27 1T9D PYD 48.5114
28 1T9D 1MM 48.5114
29 1T9D 1MM 48.5114
30 1T9D PYD 48.5114
31 1T9D FAD 48.5114
32 1T9D P25 48.5114
33 1T9D PYD 48.5114
Pocket No.: 16; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 4rjk.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 4rjk.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 4rjk.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: 33
This union binding pocket(no: 19) in the query (biounit: 4rjk.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4D5G FAD 40.1051
2 4D5G TPP 40.1051
3 4D5G TPP 40.1051
4 4D5G FAD 40.1051
5 2UZ1 TPP 43.7828
6 2UZ1 TPP 43.7828
7 2UZ1 TPP 43.7828
8 2UZ1 TPP 43.7828
9 1YBH P22 44.6585
10 1UPA TPP 46.9459
11 1UPA TPP 46.9459
12 2IHT TPP 46.9459
13 2IHT TPP 46.9459
14 1UPA TPP 46.9459
15 2IHT TPP 46.9459
16 1UPA TPP 46.9459
17 2IHT TPP 46.9459
18 5WKC TP9 48.5114
19 5WKC TP9 48.5114
20 5WKC TP9 48.5114
21 1T9D P22 48.5114
22 1T9D P22 48.5114
23 5WKC AUJ 48.5114
24 1T9D FAD 48.5114
25 1T9D PYD 48.5114
26 1T9D P25 48.5114
27 1T9D 1MM 48.5114
28 1T9D P25 48.5114
29 1T9D FAD 48.5114
30 1T9D PYD 48.5114
31 1T9D 1MM 48.5114
32 1T9D PYD 48.5114
33 1T9D PYD 48.5114
Pocket No.: 20; Query (leader) PDB : 4RJK; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 4rjk.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 4rjk.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 4RJK; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 4rjk.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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