Receptor
PDB id Resolution Class Description Source Keywords
2FN1 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE (IRP9) IN COMPLEX WITH THE REACTION PRODUCTS S ALICYLATE AND PYRUVATE YERSINIA ENTEROCOLITICA YERSINIA ENTEROCOLITICA IRP9 SALICYLATE SYNTHASE SALICYLATE TRANSCRIPTION
Ref.: CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE AND ITS COMPLEX WITH THE REACTION PRODUCTS SALICYLATE AND PYRUVATE. J.MOL.BIOL. V. 357 524 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:504;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PYR A:505;
B:502;
Valid;
Valid;
none;
none;
submit data
88.062 C3 H4 O3 CC(=O...
SAL A:506;
B:503;
Valid;
Valid;
none;
none;
submit data
138.121 C7 H6 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FN1 2.1 Å EC: 7.-.-.- CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE (IRP9) IN COMPLEX WITH THE REACTION PRODUCTS S ALICYLATE AND PYRUVATE YERSINIA ENTEROCOLITICA YERSINIA ENTEROCOLITICA IRP9 SALICYLATE SYNTHASE SALICYLATE TRANSCRIPTION
Ref.: CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE AND ITS COMPLEX WITH THE REACTION PRODUCTS SALICYLATE AND PYRUVATE. J.MOL.BIOL. V. 357 524 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
2 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
3 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
4 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
5 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
6 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
7 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
8 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
9 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Ligand no: 2; Ligand: SAL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SAL 1 1
2 PHT 0.576923 0.636364
3 JKE 0.516129 0.625
4 DBH 0.5 0.869565
5 3HA 0.470588 0.633333
6 GRE 0.466667 0.909091
7 3GQ 0.419355 0.636364
8 GTQ 0.411765 0.952381
9 DOB 0.4 0.952381
10 CAQ 0.4 0.681818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FN1; Ligand: PYR; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2fn1.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7Q PYR 28.1465
2 3R75 PYR 30.6636
Pocket No.: 2; Query (leader) PDB : 2FN1; Ligand: SAL; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2fn1.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1I7Q BEZ 28.1465
2 3R75 BEZ 30.6636
3 5JY4 ISC 30.9463
4 5JXZ ISC 30.9463
5 5JXZ ISJ 30.9463
Pocket No.: 3; Query (leader) PDB : 2FN1; Ligand: SAL; 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: 2fn1.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2FN1; 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: 2fn1.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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