Receptor
PDB id Resolution Class Description Source Keywords
4DUX 2.3 Å EC: 3.2.1.23 E. COLI (LACZ) BETA-GALACTOSIDASE (N460S) IN COMPLEX WITH L- ESCHERICHIA COLI BI-FUNCTIONAL ENZYME ALLOLACTOSE SYNTHESIS TIM BARREL (ALPBARREL) JELLY-ROLL BARREL IMMUNOGLOBULIN BETA SUPERSANDWBETA-GALACTOSIDASE GLYCOSIDASE HYDROLASE
Ref.: STRUCTURAL EXPLANATION FOR ALLOLACTOSE (LAC OPERON SYNTHESIS BY LACZ BETA-GALACTOSIDASE AND THE EVOLUT RELATIONSHIP BETWEEN ALLOLACTOSE SYNTHESIS AND THE REPRESSOR. J.BIOL.CHEM. V. 288 12993 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS D:8004;
C:8007;
A:8002;
C:8008;
A:8009;
C:8005;
A:8003;
C:8001;
C:8015;
C:8013;
D:8006;
C:8014;
B:8006;
B:8014;
D:8012;
D:8018;
D:8015;
A:8014;
D:8014;
D:8009;
C:8004;
D:8002;
A:8006;
D:8005;
D:8017;
A:8016;
A:8004;
B:8005;
B:8008;
B:8003;
A:8011;
D:8013;
D:8008;
D:8010;
A:8013;
C:8006;
A:8007;
B:8001;
A:8012;
B:8002;
C:8009;
B:8007;
B:8011;
A:8001;
C:8012;
B:8010;
C:8011;
A:8005;
B:8009;
B:8012;
D:8011;
A:8018;
C:8003;
B:8004;
A:8017;
A:8008;
D:8007;
C:8010;
C:8002;
D:8003;
A:8010;
D:8001;
A:8015;
D:8016;
B:8013;
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;
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;
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;
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;
none;
submit data
78.133 C2 H6 O S CS(=O...
NA D:3101;
D:3103;
A:3102;
B:3101;
B:3104;
A:3103;
C:3102;
B:3102;
B:3103;
C:3101;
C:3104;
D:3102;
C:3103;
A:3101;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
MG A:3002;
B:3001;
A:3001;
B:3002;
C:3002;
D:3002;
D:3001;
C:3001;
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...
0MK D:2002;
B:2003;
B:2002;
D:2001;
C:2002;
C:2001;
B:2001;
A:2001;
A:2002;
Valid;
Invalid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
150.13 C5 H10 O5 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VDB 2.05 Å EC: 3.2.1.23 E. COLI (LACZ) BETA-GALACTOSIDASE (N460T) IN COMPLEX WITH GALACTONOLACTONE ESCHERICHIA COLI TRANSITION STATE STABILIZATION SUBSTRATE BINDING 2-STAGE BTIM BARREL (ALPHA/BETA BARREL) JELLY-ROLL BARREL IMMUNOGLBETA SUPERSANDWICH GLYCOSIDASE HYDROLASE
Ref.: SUBSTITUTION FOR ASN460 CRIPPLES {BETA}-GALACTOSIDA (ESCHERICHIA COLI) BY INCREASING SUBSTRATE AFFINITY DECREASING TRANSITION STATE STABILITY. ARCH.BIOCHEM.BIOPHYS. V. 521 51 2012
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
3 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
4 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
6 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
7 1JYN - BGC GAL n/a n/a
8 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
9 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
10 3VDB Ki = 3.03 mM 149 C6 H10 O6 C([C@@H]1[....
11 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
12 1JZ8 - TAR C4 H6 O6 [C@H]([C@@....
13 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
14 4DUW - BGC GAL n/a n/a
15 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
17 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
18 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
19 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
20 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
21 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
22 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
3 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
4 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
6 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
7 1JYN - BGC GAL n/a n/a
8 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
9 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
10 3VDB Ki = 3.03 mM 149 C6 H10 O6 C([C@@H]1[....
11 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
12 1JZ8 - TAR C4 H6 O6 [C@H]([C@@....
13 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
14 4DUW - BGC GAL n/a n/a
15 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
17 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
18 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
19 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
20 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
21 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
22 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
3 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
4 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
6 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
7 1JYN - BGC GAL n/a n/a
8 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
9 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
10 3VDB Ki = 3.03 mM 149 C6 H10 O6 C([C@@H]1[....
11 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
12 1JZ8 - TAR C4 H6 O6 [C@H]([C@@....
13 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
14 4DUW - BGC GAL n/a n/a
15 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
17 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
18 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
19 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
20 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
21 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
22 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0MK; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 ARA 1 1
2 XYS 1 1
3 ARB 1 1
4 XYP 1 1
5 RIP 1 1
6 LXC 1 1
7 HSY 1 1
8 0MK 1 1
9 XYS XYP 0.414634 0.84375
10 BXP 0.414634 0.84375
11 XYP XYS 0.414634 0.84375
12 FU4 0.4 0.896552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VDB; Ligand: 149; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VDB; Ligand: 149; 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: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VDB; Ligand: 149; 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: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VDB; Ligand: 149; 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: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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