Receptor
PDB id Resolution Class Description Source Keywords
1K7E 2.3 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED [1H-INDOL-3-YL-ACETYL]GLYCINE ACID SALMONELLA TYPHIMURIUM CARBON-OXYGEN LYASE TRYPTOPHAN BIOSYNTHESIS PYRIDOXAL PHOSLYASE
Ref.: CRYSTAL STRUCTURES OF A NEW CLASS OF ALLOSTERIC EFF COMPLEXED TO TRYPTOPHAN SYNTHASE. J.BIOL.CHEM. V. 277 10647 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IAG A:401;
Valid;
none;
submit data
232.235 C12 H12 N2 O3 c1ccc...
NA B:403;
Part of Protein;
none;
submit data
22.99 Na [Na+]
PLP B:402;
Invalid;
none;
submit data
247.142 C8 H10 N O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CX9 2.3 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYN THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-AMINOPHENYLTHIB UTYLPHOSPHONIC ACID SALMONELLA TYPHIMURIUM 8-FOLD ALPHA-BETA BARREL ENZYME-INHIBITOR COMPLEX LYASE
Ref.: CRYSTALLOGRAPHIC STUDIES OF PHOSPHONATE-BASED ALPHA TRANSITION-STATE ANALOGUES COMPLEXED TO TRYPTOPHAN BIOCHEMISTRY V. 38 12665 1999
Members (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1TJP - HPF C9 H14 N O7 P c1ccc(c(c1....
2 1QOQ - IGP C11 H14 N O6 P c1ccc2c(c1....
3 4Y6G - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
4 1K8Y - 13P C3 H7 O6 P C(C(=O)COP....
5 2CLM - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 2TYS - PLT C19 H20 N3 O7 P Cc1c(c(c(c....
7 1KFC - IPL C11 H14 N O4 P c1ccc2c(c1....
8 1C8V ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
9 4KKX - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
10 2CLL - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
11 3CEP - G3P IDM n/a n/a
12 2TRS - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
13 1KFJ - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
14 4HPX - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
15 1A5S Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
16 2CLI Kd = 50 uM F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
17 5BW6 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
18 3PR2 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
19 1K8Z - IAG C12 H12 N2 O3 c1ccc2c(c1....
20 1CW2 ic50 = 715 nM HSP C10 H15 O5 P S c1ccc(c(c1....
21 1KFE - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
22 2J9X - G3P C3 H9 O6 P C([C@H](CO....
23 1BEU - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
24 4HT3 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
25 2CLK Kd = 164 uM G3H C3 H7 O6 P C([C@H](C=....
26 1A50 Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
27 2CLH Kd = 87.6 uM F19 C12 H14 N O6 P S c1ccc2cc(c....
28 1C29 ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
29 1QOP - IPL C11 H14 N O4 P c1ccc2c(c1....
30 1K7E - IAG C12 H12 N2 O3 c1ccc2c(c1....
31 1FUY - FIP C11 H13 F N O4 P c1cc2c(cc1....
32 1A5B - IGP C11 H14 N O6 P c1ccc2c(c1....
33 2J9Y - FOO C11 H13 N2 O7 P Cc1c(c(c(c....
34 4ZQC - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
35 1KFB - IGP C11 H14 N O6 P c1ccc2c(c1....
36 2CLE Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
37 1CX9 ic50 = 178 nM NHP C10 H16 N O3 P S c1ccc(c(c1....
38 2CLO - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
39 1WBJ Kd = 0.31 mM G3P C3 H9 O6 P C([C@H](CO....
40 1K3U - IAD C14 H14 N2 O5 c1ccc2c(c1....
41 2CLF Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
42 4HN4 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
43 1UBS - SER PLP n/a n/a
44 1K7F - IAV C15 H18 N2 O3 CC(C)[C@@H....
45 2TSY - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
46 4HPJ - 1D0 C17 H20 N3 O8 P Cc1c(c(c(c....
47 1C9D ic50 = 499 nM HF1 C10 H12 F O4 P S c1cc(c(cc1....
48 4WX2 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
70% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1TJP - HPF C9 H14 N O7 P c1ccc(c(c1....
2 1QOQ - IGP C11 H14 N O6 P c1ccc2c(c1....
3 4Y6G - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
4 1K8Y - 13P C3 H7 O6 P C(C(=O)COP....
5 2CLM - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 2TYS - PLT C19 H20 N3 O7 P Cc1c(c(c(c....
7 1KFC - IPL C11 H14 N O4 P c1ccc2c(c1....
8 1C8V ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
9 4KKX - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
10 2CLL - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
11 3CEP - G3P IDM n/a n/a
12 2TRS - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
13 1KFJ - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
14 4HPX - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
15 1A5S Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
16 2CLI Kd = 50 uM F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
17 5BW6 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
18 3PR2 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
19 1K8Z - IAG C12 H12 N2 O3 c1ccc2c(c1....
20 1CW2 ic50 = 715 nM HSP C10 H15 O5 P S c1ccc(c(c1....
21 1KFE - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
22 2J9X - G3P C3 H9 O6 P C([C@H](CO....
23 1BEU - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
24 4HT3 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
25 2CLK Kd = 164 uM G3H C3 H7 O6 P C([C@H](C=....
26 1A50 Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
27 2CLH Kd = 87.6 uM F19 C12 H14 N O6 P S c1ccc2cc(c....
28 1C29 ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
29 1QOP - IPL C11 H14 N O4 P c1ccc2c(c1....
30 1K7E - IAG C12 H12 N2 O3 c1ccc2c(c1....
31 1FUY - FIP C11 H13 F N O4 P c1cc2c(cc1....
32 1A5B - IGP C11 H14 N O6 P c1ccc2c(c1....
33 2J9Y - FOO C11 H13 N2 O7 P Cc1c(c(c(c....
34 4ZQC - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
35 1KFB - IGP C11 H14 N O6 P c1ccc2c(c1....
36 2CLE Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
37 1CX9 ic50 = 178 nM NHP C10 H16 N O3 P S c1ccc(c(c1....
38 2CLO - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
39 1WBJ Kd = 0.31 mM G3P C3 H9 O6 P C([C@H](CO....
40 1K3U - IAD C14 H14 N2 O5 c1ccc2c(c1....
41 2CLF Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
42 4HN4 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
43 1UBS - SER PLP n/a n/a
44 1K7F - IAV C15 H18 N2 O3 CC(C)[C@@H....
45 2TSY - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
46 4HPJ - 1D0 C17 H20 N3 O8 P Cc1c(c(c(c....
47 1C9D ic50 = 499 nM HF1 C10 H12 F O4 P S c1cc(c(cc1....
48 4WX2 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
49 6AM8 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50 6CUZ - FEV C13 H17 N2 O7 P CC/C=C(C(=....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1TJP - HPF C9 H14 N O7 P c1ccc(c(c1....
2 1QOQ - IGP C11 H14 N O6 P c1ccc2c(c1....
3 4Y6G - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
4 1K8Y - 13P C3 H7 O6 P C(C(=O)COP....
5 2CLM - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
6 2TYS - PLT C19 H20 N3 O7 P Cc1c(c(c(c....
7 1KFC - IPL C11 H14 N O4 P c1ccc2c(c1....
8 1C8V ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
9 4KKX - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
10 2CLL - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
11 3CEP - G3P IDM n/a n/a
12 2TRS - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
13 1KFJ - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
14 4HPX - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
15 1A5S Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
16 2CLI Kd = 50 uM F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
17 5BW6 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
18 3PR2 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
19 1K8Z - IAG C12 H12 N2 O3 c1ccc2c(c1....
20 1CW2 ic50 = 715 nM HSP C10 H15 O5 P S c1ccc(c(c1....
21 1KFE - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
22 2J9X - G3P C3 H9 O6 P C([C@H](CO....
23 1BEU - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
24 4HT3 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
25 2CLK Kd = 164 uM G3H C3 H7 O6 P C([C@H](C=....
26 1A50 Kd = 0.35 uM FIP C11 H13 F N O4 P c1cc2c(cc1....
27 2CLH Kd = 87.6 uM F19 C12 H14 N O6 P S c1ccc2cc(c....
28 1C29 ic50 = 472 nM HE1 C10 H13 O4 P S c1ccc(c(c1....
29 1QOP - IPL C11 H14 N O4 P c1ccc2c(c1....
30 1K7E - IAG C12 H12 N2 O3 c1ccc2c(c1....
31 1FUY - FIP C11 H13 F N O4 P c1cc2c(cc1....
32 1A5B - IGP C11 H14 N O6 P c1ccc2c(c1....
33 2J9Y - FOO C11 H13 N2 O7 P Cc1c(c(c(c....
34 4ZQC - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
35 1KFB - IGP C11 H14 N O6 P c1ccc2c(c1....
36 2CLE Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
37 1CX9 ic50 = 178 nM NHP C10 H16 N O3 P S c1ccc(c(c1....
38 2CLO - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
39 1WBJ Kd = 0.31 mM G3P C3 H9 O6 P C([C@H](CO....
40 1K3U - IAD C14 H14 N2 O5 c1ccc2c(c1....
41 2CLF Kd = 280 uM F6F C10 H11 F3 N O6 P c1cc(ccc1C....
42 4HN4 - F9F C9 H11 F3 N O7 P S c1cc(ccc1O....
43 1UBS - SER PLP n/a n/a
44 1K7F - IAV C15 H18 N2 O3 CC(C)[C@@H....
45 2TSY - PLS C11 H17 N2 O8 P Cc1c(c(c(c....
46 4HPJ - 1D0 C17 H20 N3 O8 P Cc1c(c(c(c....
47 1C9D ic50 = 499 nM HF1 C10 H12 F O4 P S c1cc(c(cc1....
48 4WX2 - F6F C10 H11 F3 N O6 P c1cc(ccc1C....
49 6AM8 - TRP C11 H12 N2 O2 c1ccc2c(c1....
50 6CUZ - FEV C13 H17 N2 O7 P CC/C=C(C(=....
51 5TCJ - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
52 5TCI Kd = 132 nM 79V C17 H15 F N2 O c1ccc(c(c1....
53 5TCH - MLI C3 H2 O4 C(C(=O)[O-....
54 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IAG; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 IAG 1 1
2 IAC 0.66 0.658537
3 IAD 0.606557 0.822222
4 TSR 0.588235 0.690476
5 IAV 0.580645 0.822222
6 ZX6 0.535211 0.709091
7 IOP 0.517857 0.642857
8 3IB 0.491525 0.627907
9 4Z9 0.466667 0.674419
10 3IL 0.466667 0.674419
11 TRP 0.459016 0.738095
12 DTR 0.459016 0.738095
13 ZIQ 0.444444 0.659574
14 LTN 0.433333 0.697674
15 TSS 0.421053 0.604651
16 VXO 0.417582 0.661017
17 TRP GLY 0.414286 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CX9; Ligand: NHP; 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: 1cx9.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CX9; Ligand: NHP; 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: 1cx9.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
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