Receptor
PDB id Resolution Class Description Source Keywords
2J9Y 1.8 Å EC: 4.2.1.20 TRYPTOPHAN SYNTHASE Q114N MUTANT IN COMPLEX WITH COMPOUND II SALMONELLA TYPHIMURIUM AROMATIC AMINO ACID BIOSYNTHESIS TRYPTOPHAN BIOSYNTHESIS LYASE CARBON- OXYGEN LYASE AMINO-ACID BIOSYNTHESIS LYASE ALLOSTERIC ENZYME PYRIDOXAL PHOSPHATE
Ref.: BETAQ114N AND BETAT110V MUTATIONS REVEAL A CRITICALLY IMPORTANT ROLE OF THE SUBSTRATE ALPHA-CARBOXYLATE SITE IN THE REACTION SPECIFICITY OF TRYPTOPHAN SYNTHASE. BIOCHEMISTRY V. 46 14100 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FOO B:1396;
Valid;
none;
submit data
316.204 C11 H13 N2 O7 P Cc1c(...
NA B:1397;
Part of Protein;
none;
submit data
22.99 Na [Na+]
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: FOO; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 FOO 1 1
2 AN7 0.75 0.886792
3 PFM 0.619718 0.877193
4 PLP 0.59322 0.849057
5 0JO 0.588235 0.877193
6 PZP 0.583333 0.886792
7 4LM 0.565217 0.892857
8 FEV 0.549296 0.877193
9 EVM 0.541667 0.830508
10 F0G 0.535211 0.907407
11 KOU 0.527778 0.844828
12 MPM 0.513889 0.824561
13 EPC 0.5 0.87037
14 PUS 0.5 0.746269
15 PL6 0.5 0.859649
16 FEJ 0.493506 0.859649
17 Z98 0.493506 0.85
18 EXT 0.492958 0.810345
19 EQJ 0.481928 0.793651
20 5DK 0.481928 0.793651
21 P70 0.481481 0.875
22 PLR 0.467742 0.796296
23 PL5 0.463415 0.87931
24 LLP 0.463415 0.836066
25 PXP 0.461538 0.741379
26 6DF 0.461538 0.821429
27 P3D 0.460526 0.746032
28 HCP 0.460526 0.783333
29 PMP 0.454545 0.75
30 P89 0.452381 0.727273
31 P1T 0.434211 0.78125
32 P0P 0.432836 0.814815
33 PLG 0.432432 0.790323
34 CKT 0.428571 0.803279
35 GT1 0.426471 0.716667
36 9TD 0.421053 0.761194
37 PPG 0.418605 0.809524
38 PDD 0.415584 0.803279
39 PP3 0.415584 0.803279
40 PDA 0.415584 0.803279
41 PLT 0.413043 0.833333
42 IK2 0.410256 0.727273
43 HEY 0.409639 0.769231
44 O1G 0.409091 0.790323
45 5PA 0.405063 0.753846
46 PLS 0.405063 0.790323
47 TLP 0.405063 0.803279
48 2BO 0.405063 0.803279
49 2BK 0.405063 0.803279
50 3LM 0.404762 0.746269
51 PLP 999 0.402439 0.807018
52 MET PLP 0.4 0.714286
53 PPD 0.4 0.790323
54 C6P 0.4 0.790323
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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