Receptor
PDB id Resolution Class Description Source Keywords
5JXZ 1.88 Å EC: 5.4.4.2 A LOW MAGNESIUM STRUCTURE OF THE ISOCHORISMATE SYNTHASE, ENT ESCHERICHIA COLI O157:H7 CHORISMATE ISOCHORISMATE ISOMERASE
Ref.: AN OPEN AND SHUT CASE: THE INTERACTION OF MAGNESIUM ENZYMES. J.AM.CHEM.SOC. V. 138 9277 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ISC B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
226.183 C10 H10 O6 C=C(C...
ISJ B:403;
A:403;
Valid;
Valid;
none;
none;
submit data
226.183 C10 H10 O6 C=C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JXZ 1.88 Å EC: 5.4.4.2 A LOW MAGNESIUM STRUCTURE OF THE ISOCHORISMATE SYNTHASE, ENT ESCHERICHIA COLI O157:H7 CHORISMATE ISOCHORISMATE ISOMERASE
Ref.: AN OPEN AND SHUT CASE: THE INTERACTION OF MAGNESIUM ENZYMES. J.AM.CHEM.SOC. V. 138 9277 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5JZD - ISC C10 H10 O6 C=C(C(=O)O....
2 3HWO - ISC C10 H10 O6 C=C(C(=O)O....
3 5JXZ - ISC C10 H10 O6 C=C(C(=O)O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5JZD - ISC C10 H10 O6 C=C(C(=O)O....
2 3HWO - ISC C10 H10 O6 C=C(C(=O)O....
3 5JXZ - ISC C10 H10 O6 C=C(C(=O)O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5JZD - ISC C10 H10 O6 C=C(C(=O)O....
2 3HWO - ISC C10 H10 O6 C=C(C(=O)O....
3 5JXZ - ISC C10 H10 O6 C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ISC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ISC 1 1
2 QLI 0.55102 0.714286
Ligand no: 2; Ligand: ISJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ISJ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JXZ; Ligand: ISJ; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 5jxz.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MUL BDP 0.01083 0.41629 1.79028
2 2Y91 98J 0.02202 0.40619 1.88679
3 3BJE URA 0.01206 0.41059 2.5788
4 4JCA CIT 0.005879 0.43305 2.99401
5 2J5B TYE 0.02482 0.40185 3.44828
6 3TUR DGL 0.0171 0.40763 3.48432
7 5NE2 DGL 0.008151 0.40135 3.59712
8 3G2Y GF4 0.01035 0.42583 3.80228
9 2EFX NFA 0.01155 0.40092 3.85675
10 1VMK GUN 0.02407 0.4 3.97112
11 1MJT ITU 0.007802 0.41982 7.78098
12 5MX4 HPA 0.01425 0.40815 8.15451
13 1JW0 GUA 0.01695 0.4054 13.2911
14 1FTH A3P 0.01954 0.40227 18.8525
15 3R75 BEZ 0.0000000001278 0.81319 23.2737
16 3R75 PYR 0.00002516 0.55234 23.2737
17 1I7Q BEZ 0.000000000005337 0.86535 25.3197
18 1I7Q PYR 0.0000002866 0.6598 25.3197
19 2FN1 SAL 0.00000000000707 0.85939 30.9463
20 2FN1 PYR 0.000001307 0.63107 30.9463
Pocket No.: 2; Query (leader) PDB : 5JXZ; Ligand: ISC; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 5jxz.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TPU TYD 0.01162 0.42134 None
2 1Q8A HCS 0.005804 0.43449 1.79028
3 5MUL BDP 0.01203 0.41592 1.79028
4 2Y91 98J 0.02376 0.40619 1.88679
5 4ISS TAR 0.01855 0.40603 2.30179
6 4UOX PLP 0.01155 0.40291 2.30179
7 3N9O OGA 0.01925 0.4031 2.55754
8 2J5B TYE 0.01882 0.40906 3.44828
9 3TUR DGL 0.01857 0.40763 3.48432
10 4RKC PMP 0.01083 0.40041 3.58056
11 5NE2 DGL 0.008822 0.40135 3.59712
12 3G2Y GF4 0.01122 0.42583 3.80228
13 3VV5 SLZ 0.01037 0.4092 3.84615
14 5IFK HPA 0.01841 0.4043 4.16667
15 4Z7X 3CX 0.01698 0.40892 4.20168
16 5N9X THR 0.0214 0.40167 5.37084
17 2X65 M1P 0.02241 0.40117 5.65476
18 3KP6 SAL 0.01179 0.41144 5.96026
19 1MJT ITU 0.01271 0.40104 7.78098
20 5MX4 HPA 0.01549 0.40815 8.15451
21 1JW0 GUA 0.01851 0.4054 13.2911
22 1FTH A3P 0.008867 0.42164 18.8525
23 3R75 BEZ 0.0000000001558 0.81319 23.2737
24 3R75 PYR 0.000005232 0.58742 23.2737
25 1I7Q BEZ 0.000000000006667 0.86535 25.3197
26 1I7Q PYR 0.0000000166 0.73213 25.3197
27 2FN1 SAL 0.000000000001369 0.89914 30.9463
28 2FN1 PYR 0.0000001638 0.67268 30.9463
Pocket No.: 3; Query (leader) PDB : 5JXZ; Ligand: ISJ; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 5jxz.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N9O OGA 0.01338 0.41016 2.55754
2 3VV5 SLZ 0.009705 0.40857 3.84615
3 1VBO MAN MAN MAN 0.01103 0.42216 4.02685
4 4Z7X 3CX 0.01959 0.40253 4.20168
5 2P4S DIH 0.01186 0.4004 4.55764
6 5U5G 7VD 0.01958 0.40223 4.74576
7 5N9X THR 0.01736 0.40583 5.37084
8 3KP6 SAL 0.01063 0.41111 5.96026
9 1UA4 GLC 0.01023 0.41182 6.39386
10 1UA4 BGC 0.01023 0.41182 6.39386
11 4JX1 CAH 0.01357 0.40336 10.6195
12 4HY1 19X 0.00977 0.40432 12.3077
Pocket No.: 4; Query (leader) PDB : 5JXZ; Ligand: ISC; Similar sites found: 11
This union binding pocket(no: 4) in the query (biounit: 5jxz.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BJE URA 0.012 0.4106 2.5788
2 4JCA CIT 0.005207 0.43695 2.99401
3 2EFX NFA 0.01109 0.40174 3.85675
4 1VMK GUN 0.02126 0.40316 3.97112
5 1VBO MAN MAN MAN 0.01103 0.42216 4.02685
6 2P4S DIH 0.01186 0.4004 4.55764
7 5U5G 7VD 0.01958 0.40223 4.74576
8 1UA4 GLC 0.01023 0.41182 6.39386
9 1UA4 BGC 0.01023 0.41182 6.39386
10 4JX1 CAH 0.01357 0.40336 10.6195
11 4HY1 19X 0.00977 0.40432 12.3077
Feedback