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Receptor
PDB id Resolution Class Description Source Keywords
1SW0 1.71 Å EC: 5.3.1.1 TRIOSEPHOSPHATE ISOMERASE FROM GALLUS GALLUS, LOOP 6 HINGE M K174L, T175W GALLUS GALLUS TIM BARREL FLEXIBLE LOOP HINGE ISOMERASE
Ref.: UNDERSTANDING PROTEIN LIDS: STRUCTURAL ANALYSIS OF HINGE MUTANTS IN TRIOSEPHOSPHATE ISOMERASE PROTEIN ENG.DES.SEL. V. 17 375 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGA A:350;
B:1350;
Valid;
Valid;
none;
none;
submit data
156.031 C2 H5 O6 P C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SW0 1.71 Å EC: 5.3.1.1 TRIOSEPHOSPHATE ISOMERASE FROM GALLUS GALLUS, LOOP 6 HINGE M K174L, T175W GALLUS GALLUS TIM BARREL FLEXIBLE LOOP HINGE ISOMERASE
Ref.: UNDERSTANDING PROTEIN LIDS: STRUCTURAL ANALYSIS OF HINGE MUTANTS IN TRIOSEPHOSPHATE ISOMERASE PROTEIN ENG.DES.SEL. V. 17 375 2004
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
2 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
3 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
4 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
5 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
6 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
7 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
8 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
9 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5EYW - PGA C2 H5 O6 P C(C(=O)O)O....
2 1TPW Ki = 0.5 mM PGH C2 H6 N O6 P C(C(=O)NO)....
3 1SW3 - PGA C2 H5 O6 P C(C(=O)O)O....
4 1TPB - PGH C2 H6 N O6 P C(C(=O)NO)....
5 1SW0 - PGA C2 H5 O6 P C(C(=O)O)O....
6 1TPH - PGH C2 H6 N O6 P C(C(=O)NO)....
7 1TPU - PGH C2 H6 N O6 P C(C(=O)NO)....
8 1TPV - PGH C2 H6 N O6 P C(C(=O)NO)....
9 1SW7 - PGA C2 H5 O6 P C(C(=O)O)O....
10 1TPC - PGH C2 H6 N O6 P C(C(=O)NO)....
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: PGA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PGA 1 1
2 HPV 0.555556 0.903226
3 13P 0.5 0.818182
4 PGH 0.482759 0.651163
5 3PG 0.433333 0.90625
6 3PP 0.423077 0.866667
7 PAE 0.416667 0.806452
8 EFS 0.416667 0.741935
9 SEP 0.40625 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SW0; Ligand: PGA; Similar sites found with APoc: 334
This union binding pocket(no: 1) in the query (biounit: 1sw0.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2AG4 OLA None
2 2AG4 LP3 None
3 1L5Y BEF None
4 3NOJ PYR 1.2605
5 4MSG 2C6 1.38249
6 2CNE DFJ 1.6129
7 1AL8 DHP 2.01613
8 1AL8 FMN 2.01613
9 1TUF AZ1 2.01613
10 5EXK MET 2.01613
11 5H2D ERG 2.01613
12 3FPZ AHZ 2.01613
13 4C3Y FAD 2.01613
14 4A3U FMN 2.01613
15 4M5P FMN 2.01613
16 1EIX BMQ 2.04082
17 2HMT NAI 2.08333
18 3BW2 FMN 2.41935
19 2Z6J FMN 2.41935
20 5A5W GUO 2.41935
21 1OX5 1PR 2.41935
22 1DQX BMP 2.41935
23 3PP0 03Q 2.41935
24 4AF0 IMP 2.41935
25 5J60 FAD 2.41935
26 6DVH FMN 2.41935
27 5KJW 53C 2.41935
28 1V0O INR 2.41935
29 1DL2 NAG NAG BMA 2.41935
30 2HW1 ANP 2.41935
31 4DXD 9PC 2.41935
32 4PJT 2YQ 2.41935
33 3N2S FMN 2.41935
34 1MUU NAD 2.41935
35 2D3S TNR 2.47934
36 3OVR 5SP 2.63158
37 1VKF CIT 2.65957
38 4Q4K FMN 2.82258
39 3KDN CAP 2.82258
40 4IGH 1EA 2.82258
41 4IGH FMN 2.82258
42 4IGH ORO 2.82258
43 4QNW FMN 2.82258
44 1PS9 FMN 2.82258
45 3BXF 13P 2.82258
46 4I9A NCN 2.82258
47 5VJE GOS 2.82258
48 1Q0H NDP 2.82258
49 2GKS ADP 2.82258
50 4V15 PLP 2.82258
51 5HWV MBN 3.07692
52 2FLI DX5 3.18182
53 1UUO BRF 3.22581
54 1UUO ORO 3.22581
55 1UUO FMN 3.22581
56 1UZD CAP 3.22581
57 6AM8 PLT 3.22581
58 6AMI TRP 3.22581
59 5GJO PLP 3.22581
60 2V63 CAP 3.22581
61 2VDH CAP 3.22581
62 2V6A CAP 3.22581
63 3GAY P6T 3.22581
64 2V68 CAP 3.22581
65 2V67 CAP 3.22581
66 1P4C FMN 3.22581
67 1GK8 CAP 3.22581
68 2Q8Z NUP 3.22581
69 6GVZ CHO 3.22581
70 5WM2 SAL 3.22581
71 4YSW NAI 3.22581
72 4YSW FAD 3.22581
73 1NAA 6FA 3.22581
74 6GNC FAD 3.22581
75 2DPM SAM 3.22581
76 1QPR PPC 3.22581
77 3OQJ 3CX 3.22581
78 5X30 HCS 3.22581
79 2F6U CIT 3.4188
80 2GJN NIS 3.62903
81 2GJN FMN 3.62903
82 1OVD ORO 3.62903
83 3KRU FMN 3.62903
84 1OVD FMN 3.62903
85 3OIX FMN 3.62903
86 3C3N FMN 3.62903
87 3HF3 FMN 3.62903
88 1NJJ ORX 3.62903
89 1FL2 FAD 3.62903
90 1V97 FAD 3.62903
91 1GY8 NAD 3.62903
92 4ITH RCM 3.62903
93 5X8G S0N 3.62903
94 3CW9 01A 3.62903
95 3AXB PRO 3.62903
96 2VBF TPP 3.62903
97 4J7H TLO 3.62903
98 4PHR UDP 3.62903
99 4B2Z P5S 3.62903
100 4GAA BES 3.62903
101 5VM6 9EG 3.64964
102 4LZB URA 3.78151
103 5OOH 9ZZ 3.8835
104 5OOH NAP 3.8835
105 3CTL S6P 3.8961
106 5TQZ GLC 4
107 5XFV FMN 4.03226
108 5J5R 6G1 4.03226
109 5J5R IMP 4.03226
110 4CW5 FMN 4.03226
111 1F76 FMN 4.03226
112 5EB4 FAD 4.03226
113 1G51 AMO 4.03226
114 1G51 AMP 4.03226
115 5J7X FAD 4.03226
116 3NT6 FAD 4.03226
117 1LBF 137 4.04858
118 3ITJ FAD 4.14201
119 3ITJ CIT 4.14201
120 4YC0 5OF 4.1841
121 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 4.25532
122 1BWV CAP 4.34783
123 1GTE IUR 4.43548
124 1GTE FMN 4.43548
125 3W9Z FMN 4.43548
126 4N02 FNR 4.43548
127 4JIQ 1L5 4.43548
128 4JIQ FMN 4.43548
129 1FDJ 13P 4.43548
130 3H4L ANP 4.43548
131 1GVE NAP 4.43548
132 3NC9 TR3 4.43548
133 2BP1 NDP 4.43548
134 2IHT TPP 4.43548
135 2IHU TP9 4.43548
136 2O07 SPD 4.43548
137 2O07 MTA 4.43548
138 2VHW NAI 4.43548
139 4P5E N6P 4.60526
140 3QMN COA 4.65116
141 3QMN A3P 4.65116
142 1ICP FMN 4.83871
143 2NVA PL2 4.83871
144 2OEM 1AE 4.83871
145 5U61 7WG 4.83871
146 5N81 8Q2 4.83871
147 1YNQ NDP 4.83871
148 4ADC PLP 4.83871
149 1X54 4AD 4.83871
150 4WNK 453 4.83871
151 2C91 NAP 4.83871
152 1IA9 ANP 4.83871
153 5HSA FAS 4.83871
154 3O84 HTJ 4.83871
155 1HFE CYS 4.83871
156 1IR1 CAP 4.87805
157 1RBO CAP 4.87805
158 1M5W DXP 4.93827
159 1D1Q 4NP 4.96894
160 3HRD FAD 5
161 5DYO FLU 5.04587
162 5X2N ALA 5.06912
163 3MJY IJZ 5.24194
164 3MJY FMN 5.24194
165 4ORM 2V6 5.24194
166 4ORM FMN 5.24194
167 4ORM ORO 5.24194
168 1TV5 FMN 5.24194
169 6BFG FMN 5.24194
170 3ATY FMN 5.24194
171 4TMC FMN 5.24194
172 4TMC HBA 5.24194
173 5YJS SAL 5.24194
174 2FJK 13P 5.24194
175 2FFC U5P 5.24194
176 5OD2 GLC 5.24194
177 4KXL 6C6 5.26316
178 2Y88 2ER 5.32787
179 2Z6I FMN 5.42169
180 1CX9 NHP 5.64516
181 1ME8 RVP 5.64516
182 1VYP FMN 5.64516
183 1VYP TNF 5.64516
184 2Q3R FMN 5.64516
185 1WDD CAP 5.64516
186 2UUU FAD 5.64516
187 3AXK NDP 5.64516
188 2UUU PL3 5.64516
189 2Q2V NAD 5.64516
190 4IXH IMP 5.64516
191 1VGR COA 5.64516
192 2G50 ALA 5.64516
193 3EXS 5RP 5.88235
194 3WV8 ATP 5.9633
195 2BLE 5GP 6.04839
196 2Q3O FMN 6.04839
197 1N62 FAD 6.04839
198 2OO0 PLP 6.04839
199 5AHN IMP 6.04839
200 1NHX FTB 6.04839
201 1NHX PEP 6.04839
202 5OCS FMN 6.04839
203 1Z44 FMN 6.04839
204 1OYB HBA 6.04839
205 1OYB FMN 6.04839
206 1Z48 FMN 6.04839
207 1Z41 FMN 6.04839
208 1FIW PBZ 6.04839
209 1Z42 FMN 6.04839
210 3Q9T FAY 6.04839
211 5AHM IMP 6.04839
212 1U7Z PMT 6.04839
213 4JEJ 1GP 6.14754
214 2TPS TPS 6.1674
215 2C6Q NDP 6.45161
216 2C6Q IMP 6.45161
217 6BKA FMN 6.45161
218 5N0J FAD 6.45161
219 5AE2 FYC 6.45161
220 5AE2 FAD 6.45161
221 1DJN FMN 6.45161
222 2XGT NSS 6.45161
223 1TB3 FMN 6.45161
224 2GOU FMN 6.45161
225 3QVP FAD 6.45161
226 2GAG FAD 6.45161
227 4NZ6 DGL 6.45161
228 5G48 1FL 6.45161
229 5EXW 7DT 6.45161
230 2G30 ALA ALA PHE 6.58915
231 5XDT ZI7 6.81818
232 4Z87 5GP 6.85484
233 4Z0G 5GP 6.85484
234 1PVN MZP 6.85484
235 2QCD U5P 6.85484
236 4HKP TKW 6.85484
237 3MI2 PFU 6.85484
238 4HKP 16B 6.85484
239 4XP7 FNR 6.85484
240 1JCM 137 6.85484
241 4Z87 GDP 6.85484
242 2VK4 TPP 7.1048
243 4UTU LRY 7.25806
244 4EWN 0VR 7.25806
245 3VKC FPQ 7.25806
246 4WZH FMN 7.25806
247 1UJP CIT 7.25806
248 2R14 TXD 7.25806
249 2R14 FMN 7.25806
250 3RS8 APR 7.25806
251 6F5W KG1 7.25806
252 5G5G FAD 7.25806
253 3WQD PLP 999 7.66129
254 5OC1 FAD 7.66129
255 1V59 FAD 7.66129
256 1Q0S SAH 7.66129
257 1SFF IK2 7.66129
258 3QH2 3NM 7.69231
259 1GVF PGH 8.06452
260 1X1Z BMP 8.06452
261 5F7R GLC GLC 8.06452
262 1TDF FAD 8.06452
263 5NII FAD 8.06452
264 1EP2 ORO 8.46774
265 1EP2 FMN 8.46774
266 4J56 FAD 8.46774
267 1LOR BMP 8.77193
268 3K9U ACO 8.80503
269 1KBJ FMN 8.87097
270 2PLK P3D 8.87097
271 1KBI FMN 8.87097
272 1KBI PYR 8.87097
273 4EMJ FAD 8.87097
274 5T8U LPA 8.87097
275 5Z75 NAD 8.87097
276 5GVH FMN 9.67742
277 5TCI MLI 9.67742
278 1QKQ MAN 9.85915
279 1IR2 CAP 10
280 6F97 FAD 10.0806
281 2WW4 ADP 10.0806
282 1RBL CAP 10.0917
283 3B0P FMN 10.4839
284 1FIQ FAD 10.5023
285 1Q6O LG6 10.6481
286 4RF7 ARG 10.8871
287 3NUG NAD 10.9312
288 2RDT 2RD 11.2903
289 2RDT FMN 11.2903
290 1ZK7 FAD 11.2903
291 1GPM AMP 11.2903
292 5ODQ 9SB 11.3712
293 2NLI LAC 11.6935
294 2NLI FMN 11.6935
295 4F8L AES 11.7241
296 1RM6 FAD 12.0968
297 3B4Y F42 12.0968
298 3S43 478 12.1212
299 1UZH CAP 12.2951
300 2ZRU FMN 12.5
301 1I1E DM2 12.5
302 4A22 TD4 12.9032
303 1EXB NDP 12.9032
304 3EAU NDP 12.9032
305 3EAU PDN 12.9032
306 4JTA NAP 12.9032
307 4ZOH FAD 13.0952
308 4MRT COA 13.3333
309 4YGM URA 13.4615
310 5N9Z CAP 13.6691
311 1OFD FMN 13.7097
312 1OFD AKG 13.7097
313 3NRZ FAD 14.0244
314 4UTW RFW 14.1129
315 2O4N TPV 14.1414
316 1F5V FMN 14.5833
317 5OYA CAP 15.1079
318 2HSA FMN 15.3226
319 2WET FAD 15.3226
320 2BHZ MAL 15.7258
321 1DBT U5P 16.318
322 5N5U 7N8 17.7419
323 4D57 ARG AMP 18.1452
324 1T3Q FAD 19.0476
325 5BUK FAD 19.3548
326 5F1V 3VN 19.7581
327 1KY8 NAP 20.1613
328 1FFU FAD 20.8589
329 4KVX ACO 21.1538
330 1O97 AMP 22.1774
331 1O97 FAD 22.1774
332 3N9R TD3 25.4032
333 3C56 PH4 25.4032
334 4NAE 1GP 29.7778
Pocket No.: 2; Query (leader) PDB : 1SW0; Ligand: PGA; Similar sites found with APoc: 46
This union binding pocket(no: 2) in the query (biounit: 1sw0.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4C3Y ANB 2.01613
2 6GNO XDI 2.22222
3 1DIG NAP 2.41935
4 4B7X NAP 2.41935
5 1EWF PC1 2.41935
6 6EK3 OUL 2.71493
7 2AQJ TRP 2.82258
8 2AQJ FAD 2.82258
9 1PS9 FAD 2.82258
10 5K0A FAD 3.22581
11 5WM2 AMP 3.22581
12 1NAA ABL 3.22581
13 4OUJ LBT 3.22581
14 1HYH NAD 3.22581
15 2NV2 GLN 3.43137
16 6CDG PRO GLY LEU TRP LYS SER 3.59281
17 3GDN FAD 3.62903
18 3GDN HBX 3.62903
19 4QYS PLR 3.62903
20 2J8C U10 4.03226
21 4K90 MLA 4.03226
22 2OUA AES 4.25532
23 6CI9 NAP 4.43548
24 1XHL NDP 4.43548
25 1ZFJ IMP 4.83871
26 5C9P FUC 4.83871
27 5IDB BMA 4.92958
28 5IDB MAN 4.92958
29 4XDA ADP 5.24194
30 3QPB URA 5.64516
31 3PFD FDA 6.04839
32 1LQA NDP 6.04839
33 4YSX FAD 6.38298
34 5G6U TRP 6.45161
35 5TS5 FAD 6.85484
36 5WS9 AMP 7.66129
37 1GXS BEZ 9.49367
38 1Q9I TEO 9.67742
39 1Q9I FAD 9.67742
40 4YRY FAD 10.0806
41 4YRY NAD 10.0806
42 4O8A FAD 10.0806
43 4DBH OXL 10.4839
44 1JQI FAD 10.8871
45 1T3Q MCN 19.0476
46 1O94 AMP 22.1774
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