-->
Receptor
PDB id Resolution Class Description Source Keywords
2X1S 1.93 Å EC: 5.3.1.1 CRYSTALLOGRAPHIC BINDING STUDIES WITH AN ENGINEERED MONOMERI OF TRIOSEPHOSPHATE ISOMERASE TRYPANOSOMA BRUCEI BRUCEI GLUCONEOGENESIS LIPID SYNTHESIS FATTY ACID BIOSYNTHESIS TBARREL PEROXISOME GLYCOLYSIS ISOMERASE GLYCOSOME
Ref.: CRYSTALLOGRAPHIC BINDING STUDIES WITH AN ENGINEERED MONOMERIC VARIANT OF TRIOSEPHOSPHATE ISOMERASE ACTA CRYSTALLOGR.,SECT.D V. 66 934 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1252;
B:1251;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
X1S A:1251;
B:1252;
Valid;
Valid;
none;
none;
submit data
154.142 C3 H6 O5 S C(CS(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TRD 2.5 Å EC: 5.3.1.1 THE INFLUENCE OF CRYSTAL PACKING ON CRYSTALLOGRAPHIC BINDING A NEW CRYSTAL FORM OF TRYPANOSOMAL TIM TRYPANOSOMA BRUCEI BRUCEI INTRAMOLECULAR OXIDOREDUCTASE
Ref.: STRUCTURES OF THE "OPEN" AND "CLOSED" STATE OF TRYP TRIOSEPHOSPHATE ISOMERASE, AS OBSERVED IN A NEW CRY FORM: IMPLICATIONS FOR THE REACTION MECHANISM. PROTEINS V. 16 311 1993
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
23 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
24 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
25 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
26 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
27 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
28 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
29 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1IIH Ki = 1.3 mM 3PG C3 H7 O7 P C([C@H](C(....
2 2X1T - RES C4 H10 N O8 P C([C@H]([C....
3 5I3K Ki = 12 uM PGA C2 H5 O6 P C(C(=O)O)O....
4 2VEL - PGA C2 H5 O6 P C(C(=O)O)O....
5 5I3I Ki = 2.6 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 2V2C Ki = 0.39 mM PGA C2 H5 O6 P C(C(=O)O)O....
7 2VEN - CIT C6 H8 O7 C(C(=O)O)C....
8 5I3H Ki = 120 uM PGA C2 H5 O6 P C(C(=O)O)O....
9 2X1S - X1S C3 H6 O5 S C(CS(=O)(=....
10 1KV5 Ki = 60 uM PGA C2 H5 O6 P C(C(=O)O)O....
11 4TIM Ki = 6.9 mM 2PG C3 H7 O7 P C([C@H](C(....
12 1TTJ - PGH C2 H6 N O6 P C(C(=O)NO)....
13 6TIM Ki = 0.61 mM G3P C3 H9 O6 P C([C@H](CO....
14 1TRD Ki = 4 uM PGH C2 H6 N O6 P C(C(=O)NO)....
15 2VEK - CIT C6 H8 O7 C(C(=O)O)C....
16 2V2H Ki = 0.17 mM PGA C2 H5 O6 P C(C(=O)O)O....
17 2J27 Ki = 0.3 mM PGA C2 H5 O6 P C(C(=O)O)O....
18 4PC8 - GOA C2 H4 O3 C(C(=O)O)O
19 2X1R - X1R C6 H12 O4 S CCCS(=O)(=....
20 2X2G - 3PG C3 H7 O7 P C([C@H](C(....
21 1TTI - PGA C2 H5 O6 P C(C(=O)O)O....
22 1NF0 - 13P C3 H7 O6 P C(C(=O)COP....
23 7TIM - PGH C2 H6 N O6 P C(C(=O)NO)....
24 2YPI Ki = 15 uM PGA C2 H5 O6 P C(C(=O)O)O....
25 1NEY - 13P C3 H7 O6 P C(C(=O)COP....
26 2BTM - PGA C2 H5 O6 P C(C(=O)O)O....
27 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
28 4YMZ - 13P C3 H7 O6 P C(C(=O)COP....
29 3UWV - 2PG C3 H7 O7 P C([C@H](C(....
30 3UWW - 3PG C3 H7 O7 P C([C@H](C(....
31 3UWZ - G2H C3 H9 O6 P C(C(CO)OP(....
32 3M9Y - CIT C6 H8 O7 C(C(=O)O)C....
33 3UWU - G3P C3 H9 O6 P C([C@H](CO....
34 1LYX Ki = 0.029 mM PGA C2 H5 O6 P C(C(=O)O)O....
35 1O5X - 3PY C3 H4 O4 C(C(=O)C(=....
36 2VFH - 3PG C3 H7 O7 P C([C@H](C(....
37 1M7O - 3PG C3 H7 O7 P C([C@H](C(....
38 2VFE - 3PG C3 H7 O7 P C([C@H](C(....
39 2VFI Ki = 1.9 mM 3PG C3 H7 O7 P C([C@H](C(....
40 1M7P - G3H C3 H7 O6 P C([C@H](C=....
41 3PVF - PGA C2 H5 O6 P C(C(=O)O)O....
42 2VFG - 3PG C3 H7 O7 P C([C@H](C(....
43 3TAO Kd = 7.28 uM PGH C2 H6 N O6 P C(C(=O)NO)....
44 1SUX - BTS C10 H11 N O3 S3 c1ccc2c(c1....
45 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
46 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
47 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
48 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
49 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
50 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
51 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
52 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
53 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
54 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
55 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
56 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
57 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
58 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
59 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
60 1IF2 - 129 C3 H8 N O5 P C(CP(=O)(O....
61 6BVE - PGA C2 H5 O6 P C(C(=O)O)O....
62 4BI6 Kd = 113.3 uM PGA C2 H5 O6 P C(C(=O)O)O....
63 4BI7 Kd = 26.4 uM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: X1S; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 X1S 1 1
2 SAT 0.5 0.864865
3 COM 0.454545 0.810811
4 X1R 0.433333 0.651163
5 3SL 0.407407 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TRD; Ligand: PGH; Similar sites found with APoc: 245
This union binding pocket(no: 1) in the query (biounit: 1trd.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5EXK MET 1.2
2 3OVR 5SP 1.31579
3 3VKC FPQ 1.6
4 4EWN 0VR 2
5 3B0P FMN 2
6 4N02 FNR 2
7 6GVZ CHO 2
8 1GVE NAP 2
9 1V0O INR 2
10 5X8G S0N 2
11 5XFV FMN 2.4
12 1OX5 1PR 2.4
13 5KJW 53C 2.4
14 2R14 TXD 2.4
15 2R14 FMN 2.4
16 6CI9 NAP 2.4
17 4BUY F37 2.5
18 3NC9 TR3 2.55591
19 3QH2 3NM 2.71493
20 2FLI DX5 2.72727
21 1OVD ORO 2.8
22 1PVN MZP 2.8
23 2Q3O FMN 2.8
24 1OVD FMN 2.8
25 4QNW FMN 2.8
26 1JCM 137 2.8
27 1Z41 FMN 2.8
28 1NJJ ORX 2.8
29 1Z44 FMN 2.8
30 6F5W KG1 2.8
31 1Z48 FMN 2.8
32 2FJK 13P 2.8
33 2BP1 NDP 2.8
34 2Q8Z NUP 2.8
35 4PHR UDP 2.8
36 3CV6 NAP 2.8
37 3CV6 HXS 2.8
38 5A5W GUO 3.2
39 1CX9 NHP 3.2
40 3W9Z FMN 3.2
41 3HF3 FMN 3.2
42 3KDN CAP 3.2
43 6CUZ FEV 3.2
44 4A22 TD4 3.2
45 5LKC FUC GLA A2G 3.2
46 3AXK NDP 3.2
47 1NHX PEP 3.2
48 1NHX FTB 3.2
49 1TUF AZ1 3.2
50 3GDN FAD 3.2
51 3GDN HBX 3.2
52 1WDD CAP 3.2
53 3BXF 13P 3.2
54 4JIQ FMN 3.2
55 4JIQ 1L5 3.2
56 2C91 NAP 3.2
57 4C5N ACP 3.2
58 5YLF BGC 3.2
59 1EGD FAD 3.2
60 3QPB URA 3.2
61 4MSG 2C6 3.22581
62 1EIX BMQ 3.26531
63 1T0S BML 3.33333
64 1DBT U5P 3.34728
65 3GAY P6T 3.40557
66 4NAE 1GP 3.55556
67 4Q4K FMN 3.6
68 2RDT FMN 3.6
69 2RDT 2RD 3.6
70 3OIX FMN 3.6
71 1OYB HBA 3.6
72 1OYB FMN 3.6
73 1Q9I TEO 3.6
74 1Q9I FAD 3.6
75 2TPS TPS 3.6
76 1FDJ 13P 3.6
77 6EK3 OUL 3.61991
78 3CTL S6P 3.8961
79 3ESS 18N 3.91304
80 2OO0 PLP 4
81 2OEM 1AE 4
82 3WQD PLP 999 4
83 5N0J FAD 4
84 4XP7 FNR 4
85 5N9Z CAP 4
86 3A7R LAQ 4
87 5AE2 FAD 4
88 5N81 8Q2 4
89 6GNA FAD 4
90 4JEJ 1GP 4.09836
91 1IR2 CAP 4.28571
92 1BWV CAP 4.34783
93 2GJN NIS 4.4
94 2GJN FMN 4.4
95 1GVF PGH 4.4
96 4WZH FMN 4.4
97 6AM8 PLT 4.4
98 1DQX BMP 4.4
99 6AMI TRP 4.4
100 2NLI LAC 4.4
101 2NLI FMN 4.4
102 3PA8 621 4.4
103 1LBF 137 4.45344
104 1L5Y BEF 4.51613
105 1M5W DXP 4.52675
106 4ZOH MCN 4.7619
107 5GVH FMN 4.8
108 2Z6I FMN 4.8
109 5J5R IMP 4.8
110 5J5R 6G1 4.8
111 2C6Q NDP 4.8
112 2C6Q IMP 4.8
113 3C3N FMN 4.8
114 4MIB 28M 4.8
115 1ZFJ IMP 4.8
116 5H2D ERG 4.8
117 5N9X THR 4.8
118 3O84 HTJ 4.8
119 1IR1 CAP 4.87805
120 1GXS BEZ 5.06329
121 3BW2 FMN 5.2
122 2Z6J FMN 5.2
123 3ATY FMN 5.2
124 5AHN IMP 5.2
125 5AHM IMP 5.2
126 5O0J GLC 5.2
127 3KA2 2NC 5.2
128 5GSN FAD 5.2
129 4I9A NCN 5.20833
130 4MRT COA 5.55556
131 4ORM ORO 5.6
132 4ORM FMN 5.6
133 4ORM 2V6 5.6
134 4J56 FAD 5.6
135 1TV5 FMN 5.6
136 2QCD U5P 5.6
137 3MI2 PFU 5.6
138 2Q3R FMN 5.6
139 4HKP TKW 5.6
140 4HKP 16B 5.6
141 1D4D FAD 5.6
142 1GQ2 NAP 5.6
143 4XDA ADP 5.6
144 1B4P GPS 5.99078
145 1OFD FMN 6
146 1OFD AKG 6
147 1ICP FMN 6
148 1F76 FMN 6
149 1UZD CAP 6
150 2VDH CAP 6
151 2V63 CAP 6
152 2V68 CAP 6
153 2V6A CAP 6
154 2V67 CAP 6
155 1GK8 CAP 6
156 4TMC FMN 6
157 4TMC HBA 6
158 2O4N TPV 6.06061
159 1ME8 RVP 6.4
160 3N9R TD3 6.4
161 5U61 7WG 6.4
162 3C56 PH4 6.4
163 2VL1 GLY GLY 6.4
164 5EZ7 FAD 6.63265
165 2HSA FMN 6.8
166 2NVA PL2 6.8
167 5GJO PLP 6.8
168 1DJN FMN 6.8
169 1O94 AMP 6.8
170 2Y88 2ER 6.96721
171 4LZB URA 7.14286
172 5OYA CAP 7.19424
173 1AL8 DHP 7.2
174 1AL8 FMN 7.2
175 5G48 1FL 7.2
176 1GPM AMP 7.2
177 5OCS FMN 7.2
178 4Z87 5GP 7.6
179 4Z0G 5GP 7.6
180 6BKA FMN 7.6
181 1UJP CIT 7.6
182 1VYP FMN 7.6
183 1VYP TNF 7.6
184 1P4C FMN 7.6
185 5OD2 GLC 7.6
186 2F6U CIT 7.69231
187 1T3Q FAD 8
188 2PLK P3D 8
189 5NWD 9C8 8.16327
190 1Q6O LG6 8.7963
191 4IXH IMP 8.8
192 1KBJ FMN 8.8
193 5Y6Q FAD 8.8
194 1KBI FMN 8.8
195 1KBI PYR 8.8
196 3HRD FAD 8.8
197 4L1F FAD 8.8
198 1EP2 ORO 9.00322
199 1EP2 FMN 9.00322
200 1UZH CAP 9.01639
201 2HMT NAI 9.02778
202 1N62 FAD 9.03614
203 4ADC PLP 9.2
204 6DVH FMN 9.2
205 5VJE GOS 9.2
206 2GOU FMN 9.2
207 1TB3 FMN 9.2
208 1JQI FAD 9.2
209 1PS9 FMN 9.6
210 5DDW 5B6 9.6
211 4B0T ADP 9.6
212 2J8C U10 9.60854
213 4KXL 6C6 9.86842
214 4CW5 FMN 10
215 5HWV MBN 10
216 1FFU FAD 10
217 5TCI MLI 10
218 5ULJ 0WD 10
219 1RBL CAP 10.0917
220 1VKF CIT 10.1064
221 1UUO BRF 10.8
222 1UUO ORO 10.8
223 1UUO FMN 10.8
224 6BFG FMN 11.2
225 3MJY IJZ 11.6
226 3MJY FMN 11.6
227 3PFD FDA 12.4
228 2BLE 5GP 12.8
229 5J60 FAD 12.8
230 3S43 478 13.1313
231 1X1Z BMP 13.2
232 1LOR BMP 13.2
233 3QMN COA 13.9535
234 3EXS 5RP 14
235 5X30 HCS 14.4
236 4IGH FMN 15.2
237 4IGH ORO 15.2
238 4IGH 1EA 15.2
239 1GTE FMN 16
240 1GTE IUR 16
241 3KRU FMN 17.6
242 4UTW RFW 18
243 4UTU LRY 18
244 2ZRU FMN 18.8
245 4AF0 IMP 20.8
Pocket No.: 2; Query (leader) PDB : 1TRD; Ligand: PGH; 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: 1trd.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TRD; Ligand: PGH; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 1trd.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6FOG OXL 1.33929
2 1GY8 NAD 2
3 1WPQ NAD 3.6
APoc FAQ
Feedback