Receptor
PDB id Resolution Class Description Source Keywords
1qoq 1.8 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED INDOLE GLYCEROL PHOSPHATE SALMONELLA TYPHIMURIUM LYASE CARBON-OXYGEN LYASE TRYPTOPHAN BIOSYNTHESIS PYRIDOXPHOSPHATE
Ref.: CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE WITH THE NATURAL SUBSTRATE INDOLE-3-GLYCEROL PHOSPH BIOCHEMISTRY V. 38 16469 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IGP A:300;
 Valid;
 none;
 submit data
287.206 C11 H14 N O6 P c1ccc...
PLP B:500;
 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: IGP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IGP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IGP; Similar ligands found: 182
No: Ligand Similarity coefficient
1 IPL 0.9417
2 IAG 0.9321
3 FIP 0.9248
4 9PP 0.9243
5 2DT 0.9230
6 0QV 0.9192
7 G3P IDM 0.9173
8 GN5 0.9124
9 TMP 0.9119
10 5ER 0.9091
11 5HG 0.9065
12 0QX 0.9046
13 CMP 0.9044
14 103 0.9025
15 OJ7 0.9016
16 Q5M 0.9015
17 D8I 0.9008
18 1Q2 0.8979
19 F0C 0.8976
20 UMP 0.8969
21 KWK 0.8968
22 Z3R 0.8967
23 U 0.8967
24 00G 0.8965
25 RB7 0.8964
26 JFS 0.8964
27 41L 0.8948
28 AZU 0.8945
29 HPF 0.8930
30 S1C 0.8928
31 5V0 0.8928
32 1Q1 0.8922
33 QTJ 0.8917
34 DCM 0.8914
35 IJ4 0.8914
36 DOC 0.8901
37 FTK 0.8900
38 LLG 0.8897
39 5V3 0.8891
40 72E 0.8887
41 9RK 0.8880
42 EFT 0.8877
43 T3P 0.8869
44 3IB 0.8868
45 5QT 0.8855
46 BX4 0.8854
47 EEY 0.8846
48 4PG 0.8826
49 6SY 0.8825
50 QTK 0.8825
51 U55 0.8822
52 RKY 0.8820
53 6PG 0.8819
54 SNV 0.8815
55 UM3 0.8815
56 4YE 0.8808
57 EMU 0.8805
58 9KL 0.8801
59 0V7 0.8799
60 D4M 0.8798
61 F1V 0.8792
62 SNP 0.8789
63 IJ1 0.8788
64 FT1 0.8785
65 P2M 0.8784
66 4ZF 0.8779
67 D8W 0.8779
68 6SX 0.8777
69 AX8 0.8776
70 8M5 0.8776
71 5R9 0.8775
72 W1G 0.8775
73 NZ4 0.8773
74 7HV 0.8769
75 C5P 0.8768
76 UMC 0.8761
77 5VU 0.8760
78 58L 0.8759
79 JKK 0.8758
80 CX5 0.8757
81 BXS 0.8757
82 WA2 0.8752
83 1CE 0.8751
84 JP8 0.8748
85 KWV 0.8748
86 JYQ 0.8747
87 FT2 0.8743
88 GA6 0.8743
89 C0V 0.8742
90 PW5 0.8737
91 ZEA 0.8736
92 4K2 0.8730
93 1V8 0.8730
94 FT3 0.8729
95 0V8 0.8726
96 72G 0.8726
97 68C 0.8720
98 1RB 0.8720
99 VIB 0.8720
100 JVB 0.8719
101 4YF 0.8715
102 F91 0.8715
103 RNP 0.8714
104 H5E 0.8713
105 801 0.8706
106 HWH 0.8701
107 1UR 0.8701
108 GW9 0.8700
109 HGK 0.8700
110 JCL 0.8699
111 UN4 0.8698
112 97K 0.8698
113 UFP 0.8697
114 TRP GLY 0.8696
115 A18 0.8695
116 3WK 0.8688
117 KU1 0.8687
118 29F 0.8684
119 PV1 0.8683
120 C1Y 0.8680
121 DIH 0.8678
122 STS 0.8676
123 JCQ 0.8675
124 JON 0.8674
125 9ME 0.8673
126 CW6 0.8667
127 27M 0.8664
128 1A6 0.8660
129 2JP 0.8659
130 0NH 0.8659
131 JYN 0.8656
132 PV4 0.8655
133 FLF 0.8650
134 ESJ 0.8644
135 HPK 0.8643
136 BGK 0.8640
137 BMZ 0.8638
138 CR4 0.8638
139 DU 0.8638
140 CMG 0.8637
141 QUB 0.8637
142 BMC 0.8637
143 ELH 0.8636
144 0HZ 0.8634
145 IXG 0.8634
146 RV1 0.8631
147 OAK 0.8623
148 121 0.8621
149 1UT 0.8619
150 35K 0.8618
151 HPX 0.8615
152 SDN 0.8612
153 JVD 0.8611
154 A64 0.8610
155 JP5 0.8606
156 TDI 0.8605
157 CT7 0.8603
158 109 0.8599
159 TR7 0.8598
160 GG8 0.8592
161 A6Z 0.8586
162 BTS 0.8583
163 AGP 0.8578
164 M5A 0.8575
165 ZW2 0.8570
166 120 0.8569
167 1V0 0.8569
168 1Q4 0.8568
169 6IP 0.8567
170 FHV 0.8558
171 5HM 0.8551
172 D9Q 0.8550
173 0H9 0.8550
174 52L 0.8548
175 BG8 0.8547
176 F5N 0.8546
177 7D5 0.8544
178 A6E 0.8543
179 4ZW 0.8542
180 D26 0.8538
181 6DH 0.8529
182 BTQ 0.8511
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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