Receptor
PDB id Resolution Class Description Source Keywords
3FWN 1.5 Å EC: 1.1.1.44 DIMERIC 6-PHOSPHOGLUCONATE DEHYDROGENASE COMPLEXED WITH 6- PHOSPHOGLUCONATE AND 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE ESCHERICHIA COLI NADP PENTOSE PHOSPHATE PATHWAY OXIDOREDUCTASE 6-PHOSPHOGLDEHYDROGENASE 6-PHOSPHOGLUCONATE GLUCONATE UTILIZATION PSHUNT
Ref.: CONFORMATIONAL CHANGES ASSOCIATED WITH COFACTOR/SUB BINDING OF 6-PHOSPHOGLUCONATE DEHYDROGENASE FROM ES COLI AND KLEBSIELLA PNEUMONIAE: IMPLICATIONS FOR EN MECHANISM J.STRUCT.BIOL. V. 169 25 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6PG A:2002;
B:2001;
Valid;
Valid;
none;
none;
submit data
276.135 C6 H13 O10 P C([C@...
ATR B:2000;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FWN 1.5 Å EC: 1.1.1.44 DIMERIC 6-PHOSPHOGLUCONATE DEHYDROGENASE COMPLEXED WITH 6- PHOSPHOGLUCONATE AND 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE ESCHERICHIA COLI NADP PENTOSE PHOSPHATE PATHWAY OXIDOREDUCTASE 6-PHOSPHOGLDEHYDROGENASE 6-PHOSPHOGLUCONATE GLUCONATE UTILIZATION PSHUNT
Ref.: CONFORMATIONAL CHANGES ASSOCIATED WITH COFACTOR/SUB BINDING OF 6-PHOSPHOGLUCONATE DEHYDROGENASE FROM ES COLI AND KLEBSIELLA PNEUMONIAE: IMPLICATIONS FOR EN MECHANISM J.STRUCT.BIOL. V. 169 25 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
5 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
6 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
7 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
8 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
10 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
11 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
12 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZYA - 6PG C6 H13 O10 P C([C@H]([C....
2 3FWN - ATR C10 H16 N5 O13 P3 c1nc(c2c(n....
3 2ZYD - GLO C6 H12 O6 C([C@H]([C....
4 6FQZ - 6PG C6 H13 O10 P C([C@H]([C....
5 2W8Z - 6PG C6 H13 O10 P C([C@H]([C....
6 2W90 - 6PG C6 H13 O10 P C([C@H]([C....
7 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
8 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
9 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
11 2IYO - 6PG C6 H13 O10 P C([C@H]([C....
12 2IZ1 - RES C4 H10 N O8 P C([C@H]([C....
13 2P4Q - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6PG; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 LG6 1 1
2 6PG 1 1
3 R10 0.72973 1
4 PA5 0.72973 1
5 I22 0.658537 0.916667
6 GOS 0.647059 0.914286
7 M2P 0.647059 0.914286
8 DEZ 0.605263 1
9 DER 0.605263 1
10 KD0 0.568182 1
11 S6P 0.564103 0.861111
12 TG6 0.534884 0.916667
13 F6R 0.534884 0.916667
14 M6R 0.511628 0.704545
15 G6Q 0.511628 0.970588
16 AGP 0.511628 0.704545
17 PAN 0.511111 0.702128
18 P6F 0.511111 0.942857
19 P6T 0.511111 0.942857
20 2FP 0.511111 0.942857
21 A5P 0.5 0.837838
22 DX5 0.5 0.837838
23 4TP 0.5 0.829268
24 LX1 0.5 0.861111
25 R52 0.5 0.970588
26 9C2 0.5 0.6875
27 R5P 0.5 0.970588
28 GCO 0.5 0.6
29 LXP 0.5 0.837838
30 CS2 0.5 0.6
31 1NT 0.490196 1
32 5SP 0.488372 0.891892
33 HMS 0.488372 0.891892
34 5RP 0.488372 0.891892
35 LRY 0.48 0.75
36 52L 0.479167 0.755556
37 H4P 0.479167 0.727273
38 DXP 0.47619 0.861111
39 TX4 0.465116 0.659574
40 DG6 0.465116 0.815789
41 3PG 0.461538 0.941176
42 HG3 0.459459 0.882353
43 DG2 0.452381 0.911765
44 XBP 0.444444 0.888889
45 RES 0.444444 0.702128
46 RUB 0.444444 0.888889
47 FQ8 0.425532 0.864865
48 PAI 0.415094 0.75
49 SEP 0.404762 0.707317
50 E4P 0.404762 0.911765
51 22H 0.4 0.693878
Ligand no: 2; Ligand: ATR; Similar ligands found: 328
No: Ligand ECFP6 Tc MDL keys Tc
1 ATR 1 1
2 A2P 0.835616 0.985294
3 A2R 0.825 0.957747
4 A22 0.814815 0.957747
5 NA7 0.776471 0.931507
6 2AM 0.739726 0.971014
7 25L 0.711111 0.957747
8 ADP 0.708861 0.971429
9 PAP 0.707317 0.985507
10 2A5 0.695122 0.917808
11 25A 0.681818 0.943662
12 7D3 0.6625 0.90411
13 ODP 0.644231 0.883117
14 HEJ 0.642857 0.971429
15 ATP 0.642857 0.971429
16 NPW 0.640777 0.860759
17 NDP 0.640777 0.894737
18 AQP 0.635294 0.971429
19 5FA 0.635294 0.971429
20 NZQ 0.634615 0.883117
21 TXP 0.634615 0.894737
22 A2D 0.62963 0.943662
23 NJP 0.628571 0.918919
24 B4P 0.626506 0.943662
25 AP5 0.626506 0.943662
26 OVE 0.625 0.930556
27 XNP 0.622642 0.871795
28 AN2 0.619048 0.957747
29 BA3 0.614458 0.943662
30 7D4 0.611765 0.90411
31 SAP 0.609195 0.918919
32 AGS 0.609195 0.918919
33 PO4 PO4 A A A A PO4 0.606383 0.928571
34 AT4 0.6 0.931507
35 AV2 0.6 0.943662
36 V3L 0.595506 0.943662
37 ACQ 0.595506 0.944444
38 A3P 0.595238 0.971014
39 6YZ 0.593407 0.944444
40 M33 0.593023 0.930556
41 NAP 0.59292 0.917808
42 TAP 0.587719 0.881579
43 ACP 0.586207 0.944444
44 7L1 0.582609 0.772727
45 NA0 0.582609 0.905405
46 3AM 0.580247 0.928571
47 APR 0.579545 0.943662
48 AR6 0.579545 0.943662
49 ANP 0.577778 0.944444
50 DG1 0.573913 0.894737
51 1DG 0.573913 0.894737
52 A 0.573171 0.942857
53 AMP 0.573171 0.942857
54 AD9 0.573034 0.944444
55 PPS 0.571429 0.871795
56 ADQ 0.568421 0.917808
57 DAT 0.568182 0.930556
58 TAT 0.56044 0.931507
59 T99 0.56044 0.931507
60 ADX 0.556818 0.848101
61 CA0 0.556818 0.917808
62 7D5 0.555556 0.876712
63 50T 0.550562 0.930556
64 ATF 0.548387 0.931507
65 CO7 0.544715 0.781609
66 PRX 0.544444 0.866667
67 APC 0.544444 0.931507
68 3AT 0.543478 0.971429
69 ENP 0.540816 0.891892
70 9X8 0.540816 0.893333
71 OAD 0.540816 0.917808
72 ABM 0.534884 0.890411
73 BIS 0.53 0.906667
74 SRA 0.529412 0.891892
75 DTP 0.526882 0.930556
76 AP2 0.522727 0.931507
77 A12 0.522727 0.931507
78 5AL 0.521277 0.90411
79 A1R 0.520408 0.881579
80 A3R 0.520408 0.881579
81 00A 0.515152 0.857143
82 3OD 0.514852 0.917808
83 SRP 0.510417 0.88
84 5SV 0.510204 0.822785
85 0WD 0.508772 0.894737
86 NMN AMP PO4 0.508772 0.844156
87 AU1 0.505495 0.944444
88 ADP PO3 0.505376 0.915493
89 XYA 0.5 0.816901
90 RAB 0.5 0.816901
91 ADN 0.5 0.816901
92 AR6 AR6 0.495327 0.890411
93 ADP BMA 0.49505 0.891892
94 8QN 0.494949 0.90411
95 OOB 0.494949 0.90411
96 DDS 0.494737 0.902778
97 AMO 0.49 0.905405
98 PAJ 0.49 0.858974
99 4AD 0.49 0.893333
100 RBY 0.489362 0.905405
101 ADV 0.489362 0.905405
102 OMR 0.486486 0.82716
103 12D 0.486239 0.804878
104 FYA 0.485437 0.878378
105 PTJ 0.485437 0.87013
106 1ZZ 0.485437 0.814815
107 AHX 0.485149 0.87013
108 DLL 0.485149 0.90411
109 MAP 0.484848 0.918919
110 ALF ADP 0.484536 0.844156
111 ADP ALF 0.484536 0.844156
112 N01 0.483051 0.878378
113 LMS 0.482759 0.802469
114 UPA 0.482143 0.881579
115 AFH 0.481481 0.858974
116 G5P 0.481481 0.894737
117 3UK 0.480392 0.891892
118 VO4 ADP 0.479592 0.90411
119 ADP VO4 0.479592 0.90411
120 GAP 0.479167 0.866667
121 SON 0.478261 0.905405
122 NAI 0.477477 0.881579
123 128 0.477477 0.795181
124 NAX 0.477477 0.848101
125 UP5 0.477477 0.893333
126 9SN 0.47619 0.846154
127 PR8 0.475728 0.825
128 B5V 0.475728 0.88
129 WAQ 0.475728 0.857143
130 LAD 0.475728 0.835443
131 6AD 0.474227 0.883117
132 ITT 0.473118 0.915493
133 G3A 0.472222 0.894737
134 ME8 0.471154 0.814815
135 TXA 0.471154 0.905405
136 NB8 0.471154 0.87013
137 AP0 0.469027 0.87013
138 48N 0.468468 0.87013
139 7D7 0.468354 0.739726
140 NDO 0.467213 0.891892
141 DCA 0.466667 0.8
142 ETB 0.466667 0.809524
143 APU 0.464912 0.893333
144 TXD 0.464286 0.881579
145 6V0 0.464286 0.87013
146 DQV 0.463636 0.930556
147 GTA 0.463636 0.860759
148 A A 0.461538 0.916667
149 101 0.460674 0.876712
150 TXE 0.460177 0.881579
151 COA 0.459016 0.8
152 0T1 0.459016 0.8
153 B5Y 0.457944 0.868421
154 ATP A A A 0.457944 0.902778
155 FA5 0.457944 0.88
156 YAP 0.457944 0.868421
157 B5M 0.457944 0.868421
158 139 0.456897 0.848101
159 4TC 0.45614 0.87013
160 DA 0.455556 0.902778
161 D5M 0.455556 0.902778
162 GGZ 0.455446 0.846154
163 DAL AMP 0.455446 0.878378
164 XAH 0.453704 0.814815
165 HFD 0.453608 0.918919
166 A4P 0.452174 0.819277
167 A A A 0.451923 0.878378
168 5AS 0.451613 0.755814
169 DND 0.451327 0.905405
170 NXX 0.451327 0.905405
171 5N5 0.451219 0.791667
172 9ZD 0.45098 0.881579
173 9ZA 0.45098 0.881579
174 PUA 0.45082 0.883117
175 4UV 0.449541 0.868421
176 F2R 0.449153 0.839506
177 CAO 0.448 0.772727
178 30N 0.448 0.731183
179 COS 0.448 0.781609
180 AMX 0.448 0.809524
181 7DD 0.446809 0.957143
182 LAQ 0.446429 0.814815
183 5CD 0.445783 0.777778
184 A4D 0.445783 0.791667
185 COD 0.445378 0.788235
186 SCO 0.444444 0.8
187 ADJ 0.444444 0.82716
188 T5A 0.444444 0.817073
189 CMX 0.444444 0.8
190 NVA 2AD 0.443299 0.734177
191 CA6 0.44186 0.708333
192 GA7 0.441441 0.88
193 4UU 0.441441 0.868421
194 ACO 0.440945 0.772727
195 FCX 0.440945 0.772727
196 FAM 0.440945 0.781609
197 HDV 0.44 0.917808
198 AOC 0.43956 0.794521
199 A3G 0.43956 0.773333
200 MYR AMP 0.439252 0.792683
201 APX 0.439252 0.881579
202 4UW 0.438596 0.835443
203 NMX 0.438462 0.73913
204 80F 0.438017 0.817073
205 HAX 0.4375 0.781609
206 2VA 0.4375 0.773333
207 TYM 0.434783 0.88
208 FYN 0.434109 0.8
209 3KK 0.434109 0.781609
210 NAD 0.433333 0.90411
211 IVC 0.431818 0.790698
212 OXK 0.430769 0.781609
213 SOP 0.430769 0.781609
214 COK 0.430769 0.781609
215 MCD 0.430769 0.781609
216 EP4 0.430233 0.727273
217 JB6 0.429907 0.857143
218 YLP 0.429825 0.795181
219 CNA 0.428571 0.905405
220 6RE 0.428571 0.734177
221 CMC 0.427481 0.781609
222 1VU 0.427481 0.772727
223 CO6 0.427481 0.781609
224 A U 0.42735 0.844156
225 A3D 0.42623 0.891892
226 TM1 0.425926 0.792683
227 MC4 0.425373 0.73913
228 DTA 0.425287 0.76
229 M2T 0.425287 0.708861
230 J7V 0.425197 0.809524
231 SO8 0.424242 0.763158
232 CAJ 0.424242 0.781609
233 G5A 0.424242 0.755814
234 VRT 0.424242 0.74359
235 SCD 0.424242 0.8
236 2MC 0.424242 0.747253
237 TYR AMP 0.423423 0.844156
238 5X8 0.42268 0.736842
239 CA8 0.422222 0.708333
240 1HE 0.421053 0.764045
241 MLC 0.421053 0.781609
242 A1S 0.421053 0.781609
243 BCO 0.421053 0.781609
244 3HC 0.421053 0.790698
245 MTA 0.420455 0.746667
246 5AD 0.419753 0.742857
247 AS 0.419355 0.855263
248 YLB 0.418803 0.795181
249 YLC 0.418803 0.814815
250 CAA 0.41791 0.790698
251 YE1 0.41791 0.790698
252 COO 0.41791 0.781609
253 MCA 0.41791 0.772727
254 ZAS 0.417582 0.74026
255 ACK 0.417582 0.885714
256 103 0.417582 0.835616
257 QQY 0.417582 0.837838
258 A3S 0.416667 0.783784
259 Y3J 0.416667 0.722222
260 ARG AMP 0.415929 0.804878
261 7MD 0.415929 0.8375
262 SCA 0.414815 0.781609
263 2CP 0.414815 0.772727
264 ZDA 0.414141 0.863014
265 TSB 0.413462 0.795181
266 NAE 0.412698 0.868421
267 3CP 0.411765 0.781609
268 A5A 0.411765 0.783133
269 2KQ 0.411765 0.764045
270 COF 0.411765 0.764045
271 IRC 0.411765 0.790698
272 1GZ 0.411765 0.772727
273 COW 0.411765 0.772727
274 BYC 0.411765 0.781609
275 IOT 0.411765 0.807229
276 HGG 0.411765 0.781609
277 3AD 0.411765 0.802817
278 3DH 0.411111 0.746667
279 EAD 0.410853 0.848101
280 AMP DBH 0.410714 0.866667
281 S0N 0.410072 0.781609
282 1CZ 0.410072 0.772727
283 CO8 0.410072 0.764045
284 BTX 0.409836 0.817073
285 NAQ 0.409449 0.846154
286 4CA 0.408759 0.772727
287 BCA 0.408759 0.772727
288 FAQ 0.408759 0.781609
289 AHZ 0.408696 0.792683
290 NEC 0.408602 0.743243
291 NHW 0.408451 0.764045
292 NHM 0.408451 0.764045
293 UOQ 0.408451 0.764045
294 YLA 0.408333 0.795181
295 A3T 0.408163 0.794521
296 SSA 0.407767 0.776471
297 MFK 0.407143 0.764045
298 MYA 0.407143 0.764045
299 UCC 0.407143 0.764045
300 ST9 0.407143 0.764045
301 5F9 0.407143 0.764045
302 62F 0.407143 0.8375
303 DCC 0.407143 0.764045
304 QQX 0.406593 0.826667
305 ZID 0.40625 0.891892
306 HXC 0.405797 0.764045
307 GRA 0.405797 0.781609
308 LPA AMP 0.405172 0.792683
309 AYB 0.404959 0.785714
310 J7C 0.404255 0.74359
311 0ET 0.404255 0.764045
312 7DT 0.40404 0.957143
313 54H 0.403846 0.764706
314 52H 0.403846 0.755814
315 VMS 0.403846 0.764706
316 ANZ 0.403509 0.820513
317 PAX 0.403101 0.82716
318 TGC 0.402878 0.772727
319 S4M 0.4 0.643678
320 8X1 0.4 0.730337
321 G3D 0.4 0.905405
322 TAD 0.4 0.858974
323 CIC 0.4 0.781609
324 CCQ 0.4 0.747253
325 53H 0.4 0.755814
326 5CA 0.4 0.776471
327 A C A C 0.4 0.822785
328 2NE 0.4 0.764045
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FWN; Ligand: 6PG; 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: 3fwn.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FWN; Ligand: ATR; 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: 3fwn.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FWN; Ligand: 6PG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3fwn.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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