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 (56)
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 6USA - PZJ C14 H19 Cl N2 O3 S c1ccc(c(c1....
55 6U6C - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
56 5TCG - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
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 DTR 0.459016 0.738095
12 TRP 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 Ligands (3D)
Ligand no: 1; Ligand: IAG; Similar ligands found: 184
No: Ligand Similarity coefficient
1 LLG 0.9453
2 IPL 0.9353
3 IGP 0.9321
4 00G 0.9250
5 FIP 0.9245
6 L12 0.9200
7 Q5M 0.9154
8 1A6 0.9149
9 5HG 0.9147
10 0XR 0.9146
11 C4F 0.9117
12 IJ4 0.9103
13 5QT 0.9081
14 12R 0.9081
15 8BD 0.9075
16 5ER 0.9059
17 A18 0.9044
18 41L 0.9039
19 9PP 0.9034
20 F91 0.9030
21 JCQ 0.9025
22 9RK 0.9020
23 ASE 0.9017
24 HPK 0.8997
25 N9M 0.8994
26 SCE 0.8990
27 ZEA 0.8988
28 0QA 0.8984
29 WA2 0.8983
30 D8I 0.8973
31 IQS 0.8971
32 3L1 0.8969
33 103 0.8958
34 ONZ 0.8956
35 DFL 0.8950
36 NKI 0.8950
37 ZIP 0.8950
38 H35 0.8947
39 JYE 0.8946
40 NZ4 0.8946
41 HAN 0.8933
42 EMU 0.8932
43 27M 0.8930
44 HWH 0.8930
45 KWK 0.8929
46 G3P IDM 0.8924
47 6U5 0.8922
48 QDR 0.8921
49 JYN 0.8920
50 H5E 0.8920
51 4A1 0.8913
52 0RU 0.8904
53 T07 0.8898
54 X2M 0.8885
55 EXG 0.8882
56 ITW 0.8880
57 5V0 0.8879
58 0OM 0.8879
59 AEY 0.8878
60 A9E 0.8878
61 IJ1 0.8872
62 5BX 0.8872
63 7HV 0.8870
64 XJ2 0.8870
65 EXR 0.8868
66 2DT 0.8866
67 H0V 0.8863
68 TL5 0.8860
69 N1Y 0.8857
70 T3P 0.8855
71 7W7 0.8852
72 0V7 0.8844
73 IQU 0.8842
74 9F8 0.8840
75 TCL 0.8825
76 AZZ 0.8819
77 NFZ 0.8817
78 5EZ 0.8816
79 JKK 0.8815
80 101 0.8812
81 HVE 0.8812
82 C0V 0.8810
83 TR7 0.8807
84 ML1 0.8804
85 MBP 0.8801
86 UN4 0.8800
87 JXB 0.8799
88 AC2 0.8795
89 159 0.8793
90 FT2 0.8789
91 ZEZ 0.8787
92 5TO 0.8785
93 HPF 0.8785
94 5V3 0.8783
95 NAR 0.8782
96 EYM 0.8782
97 DX6 0.8776
98 JTY 0.8775
99 UM3 0.8774
100 FNA 0.8771
101 EYA 0.8758
102 KYN 0.8754
103 B5A 0.8753
104 C0Y 0.8749
105 B2E 0.8742
106 3N0 0.8742
107 BC3 0.8740
108 AX8 0.8739
109 OSB 0.8730
110 8MF 0.8730
111 X2L 0.8724
112 HDI 0.8721
113 M77 0.8720
114 CMG 0.8718
115 JWW 0.8715
116 BTQ 0.8713
117 NIP 0.8709
118 IMQ 0.8708
119 1Q1 0.8704
120 0OO 0.8698
121 FUZ 0.8695
122 LRT 0.8694
123 0V8 0.8692
124 2JX 0.8691
125 3NM 0.8691
126 F1V 0.8688
127 1Q2 0.8685
128 8OE 0.8684
129 DFV 0.8680
130 1UA 0.8680
131 QTV 0.8680
132 9E3 0.8678
133 R4E 0.8677
134 QC1 0.8673
135 M1D 0.8672
136 EBB 0.8672
137 NQ7 0.8668
138 CKI 0.8668
139 BZM 0.8663
140 ALJ 0.8659
141 IM4 0.8657
142 FT1 0.8654
143 JF5 0.8654
144 SYJ 0.8653
145 8XL 0.8650
146 PZX 0.8650
147 BB4 0.8647
148 RK4 0.8646
149 1QP 0.8645
150 4YF 0.8640
151 JY2 0.8639
152 3IP 0.8638
153 1Q4 0.8637
154 TYP 0.8636
155 AOD 0.8632
156 H4T 0.8630
157 4EU 0.8628
158 QNI 0.8628
159 S0I 0.8625
160 AUY 0.8618
161 5F4 0.8618
162 CX4 0.8616
163 HMZ 0.8612
164 7WD 0.8611
165 43O 0.8609
166 0QX 0.8594
167 QTS 0.8590
168 5LI 0.8587
169 C3P 0.8585
170 3M8 0.8585
171 KTV 0.8584
172 MFY 0.8584
173 LAH 0.8575
174 ZYW 0.8575
175 VJJ 0.8566
176 536 0.8561
177 3D3 0.8554
178 4Z0 0.8554
179 7BX 0.8550
180 SB9 0.8536
181 U3P 0.8532
182 M7P 0.8528
183 4YE 0.8527
184 GU7 0.8524
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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