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 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....
70% Homology Family (48)
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....
50% Homology Family (48)
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FOO; Similar ligands found: 46
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 KOU 0.527778 0.844828
9 MPM 0.513889 0.824561
10 EPC 0.5 0.87037
11 PL6 0.5 0.859649
12 PUS 0.5 0.746269
13 Z98 0.493506 0.85
14 EXT 0.492958 0.810345
15 5DK 0.481928 0.793651
16 PLR 0.467742 0.796296
17 PL5 0.463415 0.87931
18 LLP 0.463415 0.836066
19 6DF 0.461538 0.821429
20 PXP 0.461538 0.741379
21 P3D 0.460526 0.746032
22 HCP 0.460526 0.783333
23 PMP 0.454545 0.75
24 P89 0.452381 0.727273
25 P1T 0.434211 0.78125
26 P0P 0.432836 0.814815
27 PLG 0.432432 0.790323
28 GT1 0.426471 0.716667
29 PLP ABU 0.419753 0.75
30 PPG 0.418605 0.809524
31 PDD 0.415584 0.803279
32 PDA 0.415584 0.803279
33 PP3 0.415584 0.803279
34 PLT 0.413043 0.833333
35 PLP PUT 0.4125 0.7
36 IK2 0.410256 0.727273
37 HEY 0.409639 0.769231
38 O1G 0.409091 0.790323
39 2BO 0.405063 0.803279
40 2BK 0.405063 0.803279
41 TLP 0.405063 0.803279
42 5PA 0.405063 0.753846
43 PLS 0.405063 0.790323
44 3LM 0.404762 0.746269
45 PPD 0.4 0.790323
46 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: 49
This union binding pocket(no: 1) in the query (biounit: 1cx9.bio1) has 74 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q37 3AL 0.02978 0.43165 1.65746
2 2BH9 NAP 0.01159 0.42716 2.61194
3 1V6A TRE 0.005006 0.47066 3.01205
4 2I3G NAP 0.003642 0.40665 3.35821
5 3ZPG 5GP 0.01568 0.46922 3.40314
6 2WA4 069 0.01082 0.43588 3.73134
7 4ASJ N6A 0.007731 0.40052 4.09556
8 3HB5 E2B 0.007992 0.41227 4.10448
9 2AHR NAP 0.003484 0.40962 4.10448
10 2GJN NIS 0.001621 0.42863 4.26829
11 1V7R CIT 0.03541 0.45546 4.30108
12 2RHQ GAX 0.005482 0.42411 4.47761
13 1M9H NAD 0.003493 0.41712 4.47761
14 1WDA BAG 0.003217 0.46925 4.78589
15 1Y42 TYR 0.007389 0.45698 5.22388
16 1TV5 ORO 0.007277 0.434 5.22388
17 4COQ SAN 0.01873 0.44684 5.26316
18 1MXI SAH 0.005778 0.43288 5.625
19 2NCD ADP 0.000752 0.51189 5.97015
20 3SJU NDP 0.003596 0.40917 5.97015
21 3F81 STT 0.0003827 0.56154 6.01093
22 4E28 9MZ 0.03361 0.43357 6.15385
23 1Z44 NPO 0.006151 0.51059 6.21302
24 1Z44 FMN 0.04649 0.40402 6.21302
25 1EJE FMN 0.009061 0.42489 6.25
26 1PEA ACM 0.02284 0.4534 6.34328
27 5A2J ALA PRO ASP THR ARG PRO 0.005922 0.48961 6.55738
28 3S9K CIT 0.005599 0.51101 6.77966
29 1SJW NGV 0.006752 0.43722 6.94444
30 3A2Y TS5 0.02094 0.41295 7.1066
31 2QLX RM4 0.02625 0.44436 7.40741
32 2F2U M77 0.0003119 0.51092 7.46269
33 1LOR BMP 0.0000923 0.46796 8.77193
34 3GX0 GDS 0.0113 0.41786 8.83721
35 3MAG 3MA 0.0415 0.45128 9.12052
36 3MAG SAH 0.02625 0.40314 9.12052
37 1G8S MET 0.00005772 0.57656 10.4348
38 1N9L FMN 0.001533 0.4564 11.0092
39 1W7J ADP BEF 0.008092 0.43029 11.0831
40 2PR5 FMN 0.002848 0.44542 11.3636
41 1SJD NPG 0.008146 0.41197 11.413
42 1C1L GAL BGC 0.007461 0.47368 11.6788
43 3SHR CMP 0.00961 0.44233 13.3779
44 3DGB MUC 0.0002858 0.50675 14.1791
45 1HDG NAD 0.0103 0.40568 14.1791
46 4D9M 0JO 0.004716 0.47789 14.3577
47 1HKU NAD 0.001885 0.41833 14.5251
48 1SS4 CIT 0.000675 0.58455 16.9935
49 1SS4 GSH 0.005564 0.51993 16.9935
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