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Receptor
PDB id Resolution Class Description Source Keywords
1IF2 2 Å EC: 5.3.1.1 X-RAY STRUCTURE OF LEISHMANIA MEXICANA TRIOSEPHOSPHATE ISOME COMPLEXED WITH IPP LEISHMANIA MEXICANA TIM BARREL TRANSITION STATE ANALOGUE ISOMERASE
Ref.: STRUCTURAL DETERMINANTS FOR LIGAND BINDING AND CATA TRIOSEPHOSPHATE ISOMERASE. EUR.J.BIOCHEM. V. 268 5189 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
129 A:600;
Valid;
none;
submit data
169.073 C3 H8 N O5 P C(CP(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QDS 2 Å EC: 5.3.1.1 SUPERSTABLE E65Q MUTANT OF LEISHMANIA MEXICANA TRIOSEPHOSPHA ISOMERASE (TIM) LEISHMANIA MEXICANA TIM LEISHMANIA STABILITY MUTAGENESIS PKA ISOMERASE
Ref.: THE IONIZATION OF A BURIED GLUTAMIC ACID IS THERMODYNAMICALLY LINKED TO THE STABILITY OF LEISHM MEXICANA TRIOSE PHOSPHATE ISOMERASE. EUR.J.BIOCHEM. V. 267 2516 2000
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2VXN - PGA C2 H5 O6 P C(C(=O)O)O....
2 2Y62 - G3P C3 H9 O6 P C([C@H](CO....
3 1AMK Ki = 0.05 mM PGA C2 H5 O6 P C(C(=O)O)O....
4 2Y61 - G3P C3 H9 O6 P C([C@H](CO....
5 1QDS Ki = 0.048 mM PGA C2 H5 O6 P C(C(=O)O)O....
6 1N55 - PGA C2 H5 O6 P C(C(=O)O)O....
7 1IF2 - 129 C3 H8 N O5 P C(CP(=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: 129; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 129 1 1
2 FOM 0.566667 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QDS; Ligand: PGA; Similar sites found with APoc: 306
This union binding pocket(no: 1) in the query (biounit: 1qds.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1VKF CIT None
2 3FPZ AHZ None
3 1F5V FMN None
4 3OVR 5SP None
5 5A5W GUO 0.796813
6 2GJN NIS 1.19522
7 2GJN FMN 1.19522
8 2C6Q NDP 1.19522
9 2C6Q IMP 1.19522
10 2O07 MTA 1.19522
11 2O07 SPD 1.19522
12 1D1Q 4NP 1.24224
13 4YC0 5OF 1.25523
14 2RDT FMN 1.59363
15 2RDT 2RD 1.59363
16 1NHX FTB 1.59363
17 1NHX PEP 1.59363
18 3AXB PRO 1.59363
19 5Y77 FAD 1.59363
20 1UJP CIT 1.99203
21 1UUO ORO 1.99203
22 1UUO BRF 1.99203
23 1UUO FMN 1.99203
24 4IGH 1EA 1.99203
25 4IGH FMN 1.99203
26 4IGH ORO 1.99203
27 1KBJ FMN 1.99203
28 1DQX BMP 1.99203
29 3LZW FAD 1.99203
30 3LZW NAP 1.99203
31 6F5W KG1 1.99203
32 1V9N NDP 1.99203
33 3KJD 78P 1.99203
34 1IA9 ANP 1.99203
35 2G50 ALA 1.99203
36 1DBT U5P 2.09205
37 3CTL S6P 2.1645
38 1U7Z PMT 2.21239
39 3QH2 3NM 2.26244
40 3W9Z FMN 2.39044
41 1Z44 FMN 2.39044
42 1Z48 FMN 2.39044
43 4DBH OXL 2.39044
44 1Z41 FMN 2.39044
45 2C91 NAP 2.39044
46 1QMG DMV 2.39044
47 2BP1 NDP 2.39044
48 4A3U FMN 2.39044
49 1GPM AMP 2.39044
50 1Z42 FMN 2.39044
51 5C9P FUC 2.39044
52 5OCS FMN 2.39044
53 3WOL VAL TYR 2.39044
54 4REP FAD 2.42424
55 1M5W DXP 2.46914
56 4Z87 5GP 2.78884
57 4EWN 0VR 2.78884
58 2Q3O FMN 2.78884
59 6BKA FMN 2.78884
60 2PLK P3D 2.78884
61 4QNW FMN 2.78884
62 6AMI TRP 2.78884
63 4I9A NCN 2.78884
64 2FJK 13P 2.78884
65 2Q8Z NUP 2.78884
66 4Z87 GDP 2.78884
67 1JCM 137 2.78884
68 3Q9O NAD 2.78884
69 4Z0G 5GP 2.78884
70 1GVE NAP 2.78884
71 4ZSY RW2 2.78884
72 1EIX BMQ 2.85714
73 4JEJ 1GP 2.86885
74 5OOH 9ZZ 2.91262
75 5OOH NAP 2.91262
76 3ESS 18N 3.04348
77 4Q4K FMN 3.18725
78 4IXH IMP 3.18725
79 1ICP FMN 3.18725
80 3HF3 FMN 3.18725
81 4ORM ORO 3.18725
82 4ORM 2V6 3.18725
83 4ORM FMN 3.18725
84 1TV5 FMN 3.18725
85 1X1Z BMP 3.18725
86 3GDN FAD 3.18725
87 3GDN HBX 3.18725
88 5MB4 NAG 3.18725
89 5VN0 NAI 3.18725
90 4MSG 2C6 3.22581
91 1UZH CAP 3.27869
92 4P5E N6P 3.28947
93 3P13 RIP 3.47222
94 1LOR BMP 3.50877
95 4XFR CIT 3.51288
96 5ZFJ 9BF 3.52423
97 5XFV FMN 3.58566
98 2BLE 5GP 3.58566
99 2NVA PL2 3.58566
100 3OIX FMN 3.58566
101 3C3N FMN 3.58566
102 2OO0 PLP 3.58566
103 4MIB 28M 3.58566
104 1QO8 FAD 3.58566
105 5X30 HCS 3.58566
106 2GOU FMN 3.58566
107 1KNR FAD 3.58566
108 1G51 AMO 3.58566
109 3Q9T FAY 3.58566
110 1G51 AMP 3.58566
111 2FFC U5P 3.58566
112 4KXL 6C6 3.94737
113 2TPS TPS 3.96476
114 3VKC FPQ 3.98406
115 3KDN CAP 3.98406
116 2QCD U5P 3.98406
117 4HKP TKW 3.98406
118 3MI2 PFU 3.98406
119 1PS9 FMN 3.98406
120 4HKP 16B 3.98406
121 1OYB HBA 3.98406
122 1OYB FMN 3.98406
123 6DVH FMN 3.98406
124 5X8G S0N 3.98406
125 1VDC FAD 3.98406
126 4PJT 2YQ 3.98406
127 2J8C U10 3.98406
128 4H8N NDP 3.98406
129 5WS9 AMP 3.98406
130 1MDB AMP DBH 3.98406
131 4UXH T5A 4.34783
132 1GVF PGH 4.38247
133 4WZH FMN 4.38247
134 1P4C FMN 4.38247
135 6BFG FMN 4.38247
136 3HRD FAD 4.38247
137 2VBF TPP 4.38247
138 5H2D ERG 4.38247
139 4B0T ADP 4.38247
140 1LBF 137 4.45344
141 2Y88 2ER 4.5082
142 1OVD ORO 4.78088
143 1OVD FMN 4.78088
144 5U61 7WG 4.78088
145 2R14 FMN 4.78088
146 2R14 TXD 4.78088
147 3BXF 13P 4.78088
148 5EXK MET 4.78088
149 4D57 ARG AMP 4.78088
150 3NC9 TR3 4.78088
151 1V0O INR 4.78088
152 4J7H TLO 4.78088
153 4WNK 453 4.78088
154 2WW4 ADP 4.78088
155 1IR1 CAP 4.87805
156 4TMC FMN 4.96278
157 4TMC HBA 4.96278
158 1IR2 CAP 5
159 5X2N ALA 5.06912
160 1BWV CAP 5.07246
161 5J5R IMP 5.14139
162 5J5R 6G1 5.14139
163 3BW2 FMN 5.17928
164 5GJO PLP 5.17928
165 5AHN IMP 5.17928
166 3N9R TD3 5.17928
167 3C56 PH4 5.17928
168 3ATY FMN 5.17928
169 3GGO ENO 5.17928
170 3GGO NAI 5.17928
171 6ER9 NAP 5.17928
172 6ER9 FAD 5.17928
173 1SFF IK2 5.17928
174 5G5G FAD 5.17928
175 5AHM IMP 5.17928
176 2UUU FAD 5.17928
177 3H4L ANP 5.17928
178 2VHW NAI 5.17928
179 1UZD CAP 5.22388
180 4UTW RFW 5.24017
181 4UTU LRY 5.24017
182 1T3Q FAD 5.35714
183 1T3Q MCN 5.35714
184 5HWV MBN 5.38462
185 1OFD FMN 5.57769
186 1PVN MZP 5.57769
187 1OFD AKG 5.57769
188 3KRU FMN 5.57769
189 3WQD PLP 999 5.57769
190 5J60 FAD 5.57769
191 4XP7 FNR 5.57769
192 1TB3 FMN 5.57769
193 5OD2 GLC 5.57769
194 2XIQ MLC 5.57769
195 4NAE 1GP 5.77778
196 1NJJ ORX 5.9761
197 1F76 FMN 5.9761
198 6GAS FAD 5.9761
199 4YKG FAD 5.9761
200 1FL2 FAD 5.9761
201 2Z6I FMN 6.0241
202 2Z6J FMN 6.0241
203 2GAG FAD 6.06061
204 3QMN COA 6.20155
205 5GVH FMN 6.3745
206 1EP2 ORO 6.3745
207 1EP2 FMN 6.3745
208 1WDD CAP 6.3745
209 3AXK NDP 6.3745
210 5WM2 SAL 6.3745
211 4JB1 NAP 6.3745
212 4JB1 FAD 6.3745
213 1Z2I NAD 6.3745
214 4LZB URA 6.72269
215 3B0P FMN 6.77291
216 2HSA FMN 6.77291
217 1TUF AZ1 6.77291
218 2OEM 1AE 6.77291
219 2AQJ TRP 6.77291
220 2AQJ FAD 6.77291
221 3QVP FAD 6.77291
222 2DPM SAM 6.77291
223 2FLI DX5 6.81818
224 4YGM URA 6.89655
225 2VDH CAP 7.14286
226 2V63 CAP 7.14286
227 2V6A CAP 7.14286
228 2V68 CAP 7.14286
229 2V67 CAP 7.14286
230 1GK8 CAP 7.14286
231 4J3L AJ5 7.14286
232 1RM6 FAD 7.17131
233 4JIQ 1L5 7.17131
234 4JIQ FMN 7.17131
235 4B2Z P5S 7.17131
236 3EXS 5RP 7.23982
237 6EK3 OUL 7.23982
238 1RBL CAP 7.33945
239 1KBI FMN 7.56972
240 1KBI PYR 7.56972
241 5VJE GOS 7.56972
242 1FDJ 13P 7.56972
243 2RGO FAD 7.56972
244 1X54 4AD 7.56972
245 3PFD FDA 7.56972
246 2WTX VDO 7.59494
247 5XDT ZI7 7.79221
248 4A22 TD4 7.96813
249 3GAY P6T 7.96813
250 2XGT NSS 7.96813
251 2VL1 GLY GLY 7.96813
252 5ODQ 9SB 8.02676
253 5KJW 53C 8.36653
254 1CX9 NHP 8.76494
255 1VYP TNF 8.76494
256 1VYP FMN 8.76494
257 2D1S SLU 8.76494
258 4V15 PLP 8.76494
259 2O4N TPV 9.09091
260 4DXD 9PC 9.09091
261 4CW5 FMN 9.16335
262 2ZRU FMN 9.16335
263 1FIW PBZ 9.16335
264 1AL8 DHP 9.56175
265 1AL8 FMN 9.56175
266 1N62 FAD 9.56175
267 1DJN FMN 9.56175
268 4QYS PLR 9.56175
269 1TDF FAD 9.56175
270 1GXS BEZ 9.56175
271 5N81 8Q2 9.56175
272 1GQ2 NAP 9.56175
273 1ME8 RVP 9.96016
274 4N02 FNR 9.96016
275 5N9Z CAP 10.0719
276 5OYA CAP 10.0719
277 4AF0 IMP 10.3586
278 3MJY IJZ 10.3586
279 1OX5 1PR 10.3586
280 3MJY FMN 10.3586
281 5TCI MLI 10.3586
282 4R3U 3KK 10.3586
283 4R3U 3HC 10.3586
284 1RBO CAP 10.5691
285 1GTE IUR 10.757
286 1GTE FMN 10.757
287 2NLI LAC 10.757
288 2NLI FMN 10.757
289 4RF7 ARG 11.1554
290 3CW9 01A 11.1554
291 3NRZ FAD 11.5538
292 1YNQ NDP 11.5538
293 4WOE ADP 11.9522
294 1QKQ MAN 11.9718
295 2Q3R FMN 12.3506
296 2HMT NAI 13.1944
297 3AJ4 SEP 13.3929
298 4PHR UDP 13.5458
299 4F8L AES 13.7931
300 1Q6O LG6 13.8889
301 5DDW 5B6 13.9442
302 1FFU FAD 15.9363
303 2F6U CIT 16.2393
304 1DL2 NAG NAG BMA 17.1315
305 2NV2 GLN 19.9203
306 5G48 1FL 23.1076
Pocket No.: 2; Query (leader) PDB : 1QDS; Ligand: PGA; 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: 1qds.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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