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Receptor
PDB id Resolution Class Description Source Keywords
1GVF 1.45 Å EC: 4.1.2.40 STRUCTURE OF TAGATOSE-1,6-BISPHOSPHATE ALDOLASE ESCHERICHIA COLI LYASE ZINC.
Ref.: STRUCTURE OF TAGATOSE-1,6-BISPHOSPHATE ALDOLASE; INSIGHT INTO CHIRAL DISCRIMINATION, MECHANISM AND SPECIFICITY OF CLASS II ALDOLASES J.BIOL.CHEM. V. 277 22018 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1289;
A:1290;
A:1291;
A:1292;
A:1293;
A:1294;
B:1288;
B:1289;
B:1290;
B:1291;
B:1292;
B:1293;
B:1294;
B:1295;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NA A:289;
B:289;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PGH A:287;
B:287;
Valid;
Valid;
none;
none;
submit data
171.046 C2 H6 N O6 P C(C(=...
ZN A:288;
B:288;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GVF 1.45 Å EC: 4.1.2.40 STRUCTURE OF TAGATOSE-1,6-BISPHOSPHATE ALDOLASE ESCHERICHIA COLI LYASE ZINC.
Ref.: STRUCTURE OF TAGATOSE-1,6-BISPHOSPHATE ALDOLASE; INSIGHT INTO CHIRAL DISCRIMINATION, MECHANISM AND SPECIFICITY OF CLASS II ALDOLASES J.BIOL.CHEM. V. 277 22018 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GVF - PGH C2 H6 N O6 P C(C(=O)NO)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GVF - PGH C2 H6 N O6 P C(C(=O)NO)....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4TO8 ic50 = 56.9 mM FLC C6 H5 O7 C(C(=O)[O-....
2 5UD0 - G3H C3 H7 O6 P C([C@H](C=....
3 3C52 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 5UCK - 13P C3 H7 O6 P C(C(=O)COP....
5 5UCN - 13P C3 H7 O6 P C(C(=O)COP....
6 5VJF - 13P C3 H7 O6 P C(C(=O)COP....
7 3N9S Ki = 0.07 uM TD4 C6 H15 N O10 P2 C(CCOP(=O)....
8 5UD2 - 13P C3 H7 O6 P C(C(=O)COP....
9 5UD4 - P6T C6 H14 O12 P2 C([C@H]([C....
10 5UCP - G3H C3 H7 O6 P C([C@H](C=....
11 5UD3 - P6F C6 H14 O12 P2 C([C@H]([C....
12 3C56 Ki = 0.013 uM PH4 C5 H13 N O10 P2 C(CN(C(=O)....
13 5UCZ - 13P C3 H7 O6 P C(C(=O)COP....
14 2ISW Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
15 3GAY Kd = 20 nM P6T C6 H14 O12 P2 C([C@H]([C....
16 3OHI Ki = 14 uM HDX C8 H13 N O9 P2 C1=CN(C(=O....
17 3GB6 - P6F C6 H14 O12 P2 C([C@H]([C....
18 2ISV Ki = 37 nM PGH C2 H6 N O6 P C(C(=O)NO)....
19 1GVF - PGH C2 H6 N O6 P C(C(=O)NO)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PGH 1 1
2 PGA 0.482759 0.651163
3 PAH 0.433333 0.844444
4 13P 0.424242 0.622222
5 HPV 0.424242 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GVF; Ligand: PGH; Similar sites found with APoc: 422
This union binding pocket(no: 1) in the query (biounit: 1gvf.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2YPI PGA None
2 5CLO NS8 None
3 4F8L AES None
4 2GJ3 FAD None
5 1PN0 IPH 1.3986
6 1PN0 FAD 1.3986
7 2XVD AS6 1.3986
8 1ADO 13P 1.3986
9 5XKT GNP 1.5
10 1G6H ADP 1.55642
11 1ZK7 FAD 1.74825
12 5J60 FAD 1.74825
13 3ITJ FAD 1.74825
14 4CBX ATP 1.74825
15 3QF7 ANP 1.74825
16 2NZ2 ASP 1.74825
17 2Y6Q FAD 1.74825
18 1JCM 137 1.9305
19 3SJ7 NDP 1.98413
20 3GDH SAH 2.07469
21 2Z6I FMN 2.0979
22 5AHN IMP 2.0979
23 2FFC U5P 2.0979
24 5GSN FAD 2.0979
25 5GSN MMZ 2.0979
26 5L3S GNP 2.0979
27 3VKC FPQ 2.0979
28 5VC5 96M 2.0979
29 4V15 PLP 2.0979
30 4WZ6 ATP 2.0979
31 5VHC BEF ADP 2.0979
32 3GGO NAI 2.0979
33 3A4T SFG 2.18978
34 3WDM ADN 2.29885
35 4BI7 PGA 2.33463
36 2B96 ANN 2.43902
37 3CTY FAD 2.44755
38 4AF0 IMP 2.44755
39 2BRY FAD 2.44755
40 5WGR FAD 2.44755
41 5EXW 7DT 2.44755
42 4HKP TKW 2.44755
43 4TXI FAD 2.44755
44 2E5V FAD 2.44755
45 2BUP ADP 2.44755
46 2BUP ATP 2.44755
47 1DIG NAP 2.44755
48 1DIG L37 2.44755
49 4HKP 16B 2.44755
50 1COY FAD 2.44755
51 2FK8 SAM 2.44755
52 3H7U NAP 2.44755
53 3FPZ AHZ 2.44755
54 5FBK TCR 2.44755
55 3FVQ ATP 2.44755
56 2CVQ NDP 2.44755
57 4JTA NAP 2.44755
58 5I34 GDP 2.44755
59 5UY8 AMZ 2.44755
60 5X8G S0N 2.44755
61 1P4A PCP 2.45614
62 3MI2 PFU 2.50896
63 3VC3 C6P 2.61628
64 3TAO PGH 2.62172
65 3DUW SAH 2.69058
66 2QCD U5P 2.69231
67 2PWY SAH 2.71318
68 4EA7 JB2 2.72727
69 4EA7 COA 2.72727
70 1XTP SAI 2.75591
71 2Q46 NAP 2.7668
72 5AHM IMP 2.7972
73 2WPF FAD 2.7972
74 2WPF WPF 2.7972
75 1YY5 FAD 2.7972
76 5GXU FMN 2.7972
77 1K97 CIR 2.7972
78 1K97 ASP 2.7972
79 1VP5 NAP 2.7972
80 4B1W ATP 2.7972
81 2AWN ADP 2.7972
82 4CBU ATP 2.7972
83 3IES M24 2.7972
84 5X2N ALA 2.7972
85 1ORR NAD 2.7972
86 2FXU ATP 2.7972
87 3GFB NAD 2.7972
88 3U9Z ADP 2.7972
89 6B2M COA 2.7972
90 2V51 ATP 2.7972
91 5IUW NAD 2.7972
92 2A40 ATP 2.7972
93 4AT3 LTI 2.7972
94 5YPU ATP 2.7972
95 2PLK P3D 2.7972
96 3MN6 ATP 2.7972
97 4B1V ATP 2.7972
98 4H03 ATP 2.7972
99 2A3Z ATP 2.7972
100 2QA1 FAD 2.8
101 5KVA SAM 2.8777
102 2P3V SRT 3.125
103 3CGD NAD 3.14685
104 3CGD COA 3.14685
105 3CGD FAD 3.14685
106 1Q0H NDP 3.14685
107 1Q0H FOM 3.14685
108 3GFZ C2E 3.14685
109 3LAD FAD 3.14685
110 5JAQ NAI 3.14685
111 2JB2 PHE 3.14685
112 2JB2 FAD 3.14685
113 1LDN NAD 3.14685
114 3TTI KBI 3.14685
115 5XDT MB3 3.14685
116 2ZBA COA 3.14685
117 3G89 SAM 3.21285
118 6BVE PGA 3.26531
119 5BW4 SAM 3.37079
120 1AG9 FMN 3.42857
121 1JJ7 ADP 3.46154
122 2G30 ALA ALA PHE 3.48837
123 3H7R NAP 3.4965
124 5EB4 FAD 3.4965
125 3MAG SAH 3.4965
126 3MCT SAH 3.4965
127 4GA6 AMP 3.4965
128 2WKV COA 3.4965
129 1TUF AZ1 3.4965
130 1RP0 AHZ 3.52113
131 43CA NPO 3.53982
132 3U4L ATP 3.57143
133 5EYW PGA 3.61446
134 4H2D FMN 3.63636
135 1Q6O LG6 3.7037
136 4Z87 5GP 3.84615
137 4Z0G 5GP 3.84615
138 1V59 FAD 3.84615
139 2WET FAD 3.84615
140 6ARJ BW4 3.84615
141 2Q7V FAD 3.84615
142 5FUB SAH 3.84615
143 5DX8 SFG 3.84615
144 4IP7 FBP 3.84615
145 2ZIF SAM 3.84615
146 5DWQ SFG 3.84615
147 5DX0 SFG 3.84615
148 6ARJ SAH 3.84615
149 3OIX FMN 3.84615
150 5DXA SFG 3.84615
151 5X40 ACP 3.84615
152 2X7J TPP 3.84615
153 1RM4 NDP 3.84615
154 1TPY SAH 3.84615
155 2GKS ADP 3.84615
156 5GJO PLP 3.84615
157 4ZCC FAD 3.86905
158 4JWX 1N4 3.92857
159 3ZH4 FLC 4.05728
160 2FLI DX5 4.09091
161 1ME8 RVP 4.1958
162 1PVN MZP 4.1958
163 4M52 FAD 4.1958
164 5EVY FAD 4.1958
165 5TUK FAD 4.1958
166 3RNM FAD 4.1958
167 2A8X FAD 4.1958
168 3B4Y F42 4.1958
169 3WQD PLP 999 4.1958
170 4B2D FBP 4.1958
171 4PKI ATP 4.1958
172 3B0P FMN 4.1958
173 1Z45 NAD 4.1958
174 1BH2 GSP 4.1958
175 5VJN IR8 4.27807
176 1L1Q 9DA 4.30108
177 5TCI MLI 4.34783
178 1QDS PGA 4.38247
179 1TRD PGH 4.4
180 6B8B ADP 4.41767
181 5N5D SAM 4.42478
182 5K9B FMN 4.44444
183 1UPF URF 4.46429
184 2B8T THM 4.4843
185 1EIX BMQ 4.4898
186 4BAS GNP 4.52261
187 2Q8Z NUP 4.54545
188 3NT6 FAD 4.54545
189 4EUE NAI 4.54545
190 2B4R NAD 4.54545
191 4PLT OXM 4.54545
192 4PLT NAI 4.54545
193 3WQT ANP 4.54545
194 5ESO ISC 4.54545
195 5ESO TDP 4.54545
196 4XZ3 COA 4.54545
197 4P5E N6P 4.60526
198 2FF6 ATP 4.66667
199 3DOO SKM 4.69314
200 1OBV FMN 4.73373
201 1UJP CIT 4.79705
202 3IWD M2T 4.83871
203 6G5J EM8 4.84848
204 5GVH FMN 4.8951
205 3AB1 FAD 4.8951
206 2C7G ODP 4.8951
207 5FWA J7C 4.8951
208 1EP2 FMN 4.8951
209 1EP2 ORO 4.8951
210 5T79 NDP 4.8951
211 5UR1 YY9 4.8951
212 4D7E FAD 4.8951
213 2D1S SLU 4.8951
214 5NMX FAD 4.8951
215 2WHX ADP 4.8951
216 5B3A 0JO 4.8951
217 6F5W KG1 4.8951
218 5Y6Q FAD 4.93827
219 5Y6Q MCN 4.93827
220 3QPB URA 4.96454
221 2F6U CIT 5.12821
222 1X1Z BMP 5.15873
223 2ZRU FMN 5.24476
224 4IGH ORO 5.24476
225 4IGH 1EA 5.24476
226 4IGH FMN 5.24476
227 1PZ1 NAP 5.24476
228 3CGB FAD 5.24476
229 3ICT FAD 5.24476
230 4QMN DB8 5.24476
231 2X6T NAP 5.24476
232 1ZQ9 SAM 5.26316
233 5G3Y ADP 5.30973
234 1VG8 GNP 5.31401
235 4YRY FAD 5.43478
236 4PL8 ATP 5.47945
237 1OX5 1PR 5.59441
238 1OVD ORO 5.59441
239 3AD8 NAD 5.59441
240 2AQJ FAD 5.59441
241 2AQJ TRP 5.59441
242 2IVD FAD 5.59441
243 1OVD FMN 5.59441
244 3IHG FAD 5.59441
245 5Z75 NAD 5.59441
246 1OFD AKG 5.59441
247 1RPN NDP 5.59441
248 2P1M IHP 5.625
249 2P1O NLA 5.625
250 2P1O IHP 5.625
251 1LYX PGA 5.64516
252 1LOR BMP 5.70175
253 4L2I NAD 5.70342
254 4L2I FAD 5.70342
255 5ZZA ATP 5.78512
256 3ICC NAP 5.88235
257 4PKG ATP 5.91398
258 4XSH GSP 5.93607
259 1UUO ORO 5.94406
260 1UUO FMN 5.94406
261 1UUO BRF 5.94406
262 5XFV FMN 5.94406
263 2HQM FAD 5.94406
264 2BLE 5GP 5.94406
265 4WEI GLC GAL 5.94406
266 7CPA FVF 5.94406
267 5OCS FMN 5.94406
268 3FSJ D7K 5.94406
269 1UJ2 ADP 5.95238
270 1UJ2 C5P 5.95238
271 2C5L GTP 5.98291
272 4EFH ADP 6.06061
273 4JEJ 1GP 6.14754
274 5WS9 AMP 6.29371
275 5WP4 SAH 6.29371
276 1TAD GDP 6.29371
277 1TAD ALF 6.29371
278 6AMI TRP 6.29371
279 1LQA NDP 6.29371
280 1AFS NAP 6.29371
281 4EHU ANP 6.52174
282 2PZE ATP 6.55022
283 5OWC AYZ 6.55738
284 5ZZB ATP 6.61765
285 6BKA FMN 6.64336
286 1F76 FMN 6.64336
287 1BZL FAD 6.64336
288 1PS9 FMN 6.64336
289 1CS4 GSP 6.64336
290 6BQC LOP 6.64336
291 5EOU ATP 6.72043
292 4YMZ 13P 6.77291
293 3OZG SSI 6.8
294 5AHW CMP 6.80272
295 5VN0 FAD 6.99301
296 5VN0 NAI 6.99301
297 5JCA FAD 6.99301
298 1YB5 NAP 6.99301
299 3HRD FAD 6.99301
300 1FDJ 13P 6.99301
301 2BTM PGA 7.14286
302 5Z2M GTP 7.24638
303 4XUC SAM 7.33945
304 4XUC 43G 7.33945
305 2C6Q NDP 7.34266
306 2C6Q IMP 7.34266
307 2CDU FAD 7.34266
308 1KPG SAH 7.34266
309 1KPH SAH 7.34266
310 6FRN FMN 7.34266
311 3NTY NAP 7.34266
312 3NTY 5P3 7.34266
313 3R1Z ALA DGL 7.34266
314 1M5W DXP 7.40741
315 3SJH LAR 7.40741
316 3SJH ATP 7.40741
317 2RHQ GAX 7.48299
318 2HF9 GSP 7.52212
319 4ORM 2V6 7.69231
320 4ORM FMN 7.69231
321 4ORM ORO 7.69231
322 1TV5 FMN 7.69231
323 1I8T FAD 7.69231
324 4PLG OXM 7.69231
325 4PLG NAI 7.69231
326 2BGS NDP 7.69231
327 4WZH FMN 7.69231
328 4Y4V DAL 7.69231
329 1ZFJ IMP 7.69231
330 2FXV 5GP 7.73196
331 5A5W GUO 7.90514
332 1JI0 ATP 7.91667
333 5CSS G3P 7.9646
334 1O94 AMP 8.04196
335 1O94 ADP 8.04196
336 1DJN ADP 8.04196
337 1SW0 PGA 8.06452
338 4IXH IMP 8.39161
339 4Z24 FAD 8.39161
340 1YAG ATP 8.39161
341 1WQ1 AF3 8.39161
342 4KBA 1QM 8.39161
343 3KRB NAP 8.39161
344 4KXL 6C6 8.55263
345 1I9G SAM 8.57143
346 4M0R 644 8.74126
347 2Z6J FMN 9.09091
348 1KOR SIN 9.09091
349 1KOR ANP 9.09091
350 1KOR ARG 9.09091
351 1GTE IUR 9.44056
352 1GTE FMN 9.44056
353 2JJK R15 9.44056
354 4MO2 FAD 9.44056
355 2A92 NAI 9.44056
356 4EWN 0VR 9.48617
357 5J5R 6G1 9.51157
358 5J5R IMP 9.51157
359 3QV1 NAD 9.7561
360 1DBT U5P 10.0418
361 1CX9 NHP 10.0746
362 1DQX BMP 10.1124
363 5ZYN FAD 10.1399
364 1EFV FAD 10.1961
365 1EFV AMP 10.1961
366 3HGM ATP 10.2041
367 1M2O GNP 10.5263
368 4JEM C5P 10.5882
369 1T3Q FAD 10.7143
370 2D2F ADP 10.8
371 5M45 AMP 10.8392
372 5UAO FAD 10.8392
373 4K91 SIN 10.8392
374 3F81 STT 10.929
375 2F5Z FAD 10.9375
376 2GJN NIS 10.9756
377 2GJN FMN 10.9756
378 4NAE 1GP 11.0132
379 3BW2 FMN 11.1888
380 5KOX FAD 11.1888
381 5KOX RFP 11.1888
382 3QH2 3NM 11.3122
383 1UKZ ADP 11.33
384 3GF4 UPG 11.5385
385 3GF4 FAD 11.5385
386 1DL5 SAH 11.5385
387 5O2T GSP 11.7647
388 3FGC FMN 11.8881
389 4WOH 4NP 12.0482
390 6GAS FAD 12.9371
391 2PAV ATP 12.9496
392 1MFI FHC 13.1579
393 3MJY IJZ 13.2867
394 3MJY FMN 13.2867
395 5AOA PPI 13.2867
396 1Z2I NAD 13.2867
397 3H86 AP5 13.6364
398 2Q97 ATP 13.9535
399 5NUF NAD 14.6853
400 5NUE NAD 14.6853
401 3C3N FMN 15.035
402 3MN7 ATP 15.3061
403 4Q4K FMN 15.7343
404 1KBJ FMN 15.7343
405 3WV8 ATP 16.055
406 4MOP 2H5 16.0839
407 3CIF NAD 16.0839
408 1LBF 137 17.004
409 1KXP ATP 17.1329
410 4JLS 3ZE 17.7632
411 2Y88 2ER 18.0328
412 3MN5 ATP 18.4211
413 4XP7 FNR 19.2308
414 3OVR 5SP 23.6842
415 4UTW RFW 25.3275
416 4UTU LRY 25.3275
417 4YEF 4CQ 26.9663
418 1TU3 GNP 27.8481
419 5YEE ATP 31.6176
420 2FF3 ATP 33.3333
421 4A22 TD4 46.1538
422 5VJE GOS 49.3007
Pocket No.: 2; Query (leader) PDB : 1GVF; 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: 1gvf.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1GVF; Ligand: PGH; Similar sites found with APoc: 40
This union binding pocket(no: 3) in the query (biounit: 1gvf.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2G5C NAD 2.13523
2 2J0W ASP 2.44755
3 4G31 0WH 2.44755
4 1EDO NAP 2.45902
5 1FL2 FAD 2.7972
6 4BLW SAH 2.7972
7 4B1V LAB 2.7972
8 3WW2 SF9 3.125
9 2GMH FAD 3.14685
10 1YNH SUO 3.4965
11 6D5E GNP 3.4965
12 2RAB NAD 3.84615
13 5DX1 SFG 3.84615
14 4CNK FAD 4.1958
15 4UZI IMD 4.1958
16 5VJN ADE 4.27807
17 5BUK FAD 4.54545
18 5WKC FAD 4.54545
19 5HSA FAS 4.8951
20 1WN3 HXC 5.14706
21 2YVF FAD 5.24476
22 2YVF NAD 5.24476
23 5OCG GNP 5.29101
24 2ZXI FAD 5.59441
25 3KLJ FAD 6.49351
26 1RHC F42 ACN 6.99301
27 3NTD FAD 7.69231
28 3CX8 GSP 7.88177
29 3U4C NDP 8.54093
30 2YVJ FAD 9.17431
31 4J56 FAD 9.44056
32 1FQK ALF 9.52381
33 5M3E APR 9.69697
34 6F90 MVL 10.4895
35 1FQJ ALF 11.9048
36 2PBD ATP 12.9496
37 5WZU 7W3 13.0081
38 3X1Z GNP 14.3713
39 3CIF G3H 16.0839
40 1VL8 NAP 22.8464
Pocket No.: 4; Query (leader) PDB : 1GVF; 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: 4) in the query (biounit: 1gvf.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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