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Receptor
PDB id Resolution Class Description Source Keywords
1PGN 2.3 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NBP A:499;
Valid;
none;
submit data
822.301 C21 H27 Br N7 O17 P3 c1cc(...
POP A:506;
Invalid;
none;
submit data
175.959 H2 O7 P2 O[P@@...
SO4 A:505;
A:508;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PGP 2.5 Å EC: 1.1.1.44 CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOGUE AND SU BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENASE: IMPLICATIONS FS PECIFICITY AND THE ENZYME MECHANISM OVIS ARIES OXIDOREDUCTASE (CHOH(D)-NADP+(A))
Ref.: CRYSTALLOGRAPHIC STUDY OF COENZYME, COENZYME ANALOG SUBSTRATE BINDING IN 6-PHOSPHOGLUCONATE DEHYDROGENA IMPLICATIONS FOR NADP SPECIFICITY AND THE ENZYME ME STRUCTURE V. 2 651 1994
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1PGP Kd = 2 uM 6PG C6 H13 O10 P C([C@H]([C....
2 4GWK Ki = 489 uM 3PG C3 H7 O7 P C([C@H](C(....
3 1PGO - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 1PGN - NBP C21 H27 Br N7 O17 P3 c1cc(c[n+]....
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: NBP; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 NBP 1 1
2 NAP 0.707692 0.935065
3 NDO 0.649254 0.910256
4 NA0 0.623188 0.923077
5 NAD 0.621212 0.922078
6 TAP 0.615942 0.876543
7 8ID 0.612403 0.949367
8 NFD 0.576642 0.948718
9 NHD 0.573529 0.897436
10 A3D 0.542857 0.910256
11 N01 0.517483 0.897436
12 NAJ 0.482517 0.922078
13 NXX 0.471429 0.898734
14 DND 0.471429 0.898734
15 AMP NAD 0.465753 0.897436
16 NMN 0.465517 0.831169
17 ZID 0.460526 0.935065
18 NGD 0.458333 0.901235
19 NAQ 0.453947 0.888889
20 NJP 0.44898 0.911392
21 NAE 0.447368 0.911392
22 NDE 0.443038 0.948052
23 8BR 0.434426 0.948052
24 NDC 0.428571 0.888889
25 NCN 0.413223 0.74359
26 NNR 0.40708 0.683544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PGP; Ligand: 6PG; Similar sites found with APoc: 288
This union binding pocket(no: 1) in the query (biounit: 1pgp.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 4V2O CLQ None
2 5KVS NAP 1.03896
3 5KVS 6XR 1.03896
4 1ZED PNP 1.24481
5 1F06 NDP 1.25
6 2PV7 NAD 1.34228
7 1WPQ NAD 1.43266
8 4A7W GTP 1.66667
9 3NGL NAP 1.81159
10 3OJO NAD 1.85615
11 4RQU NAD 1.86667
12 4EDF UPG 1.86722
13 2ZJ1 ARJ 1.86722
14 2ZJ1 NAD 1.86722
15 4F06 PHB 1.88679
16 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 1.96078
17 1PL6 NAD 1.96629
18 1PL6 572 1.96629
19 3WBF NAP 1.96721
20 3H8V ATP 2.05479
21 1ZH8 NAP 2.05882
22 3B20 NAD 2.0649
23 1V59 NAD 2.07469
24 1RM0 D6P 2.07469
25 4ZVV NAD 2.10843
26 4ZVV GN0 2.10843
27 4E5N NAD 2.12121
28 5GZ6 NDP 2.14724
29 5GZ6 7C3 2.14724
30 5TVI O8N 2.17391
31 4CJX NAP 2.19436
32 6C4T NA7 2.22222
33 5Z21 NAI 2.23464
34 1BXG NAD 2.24719
35 1BW9 NAD 2.24719
36 1C1X NAD 2.25352
37 1UXG NAD 2.26537
38 1UXG FUM 2.26537
39 3HP9 CF1 2.28216
40 1X7D NAD 2.28571
41 3LE7 ADE 2.29885
42 1VI2 NAD 2.33333
43 2JHF NAD 2.40642
44 1U3U BNF 2.40642
45 1U3U NAD 2.40642
46 1F8F NAD 2.42588
47 1NPD NAD 2.43056
48 1GR0 NAD 2.45232
49 1DLJ UGA 2.48756
50 1DLJ NAI 2.48756
51 2ZUX RAM 2.48963
52 5Z2F NAP 2.48963
53 5U8U FAD 2.4948
54 1LTH NAD 2.50784
55 1EBF NAD 2.51397
56 6AM8 TRP 2.52525
57 1UP7 NAD 2.63789
58 1E3I CXF 2.65957
59 1D1T NAD 2.68097
60 2GWH PCI 2.68456
61 1Z82 NDP 2.68657
62 2NVK NAP 2.6971
63 3NB0 G6P 2.6971
64 4WOE 3S5 2.6971
65 4R84 CSF 2.6971
66 4KOA NDP 2.7027
67 6F5W KG1 2.71003
68 1V6A TRE 2.71084
69 4V3I ASP LEU THR ARG PRO 2.72374
70 1YQD NAP 2.73224
71 1N1G BCP 2.73224
72 4RDH AMP 2.77778
73 1EZ4 NAD 2.83019
74 3ICS ADP 2.89116
75 3ICT ADP 2.89116
76 2O4C NAD 2.89474
77 6C4N NAP 2.89532
78 3VPH OXM 2.90323
79 3VPH NAD 2.90323
80 1LJ8 NAD 2.90456
81 1M2W NAD 2.90456
82 1J49 NAD 2.90456
83 5AYV NAP 2.91262
84 5AYV KPL 2.91262
85 3A06 NDP 2.92553
86 1DRV A3D 2.9304
87 5A1T NAI 2.93255
88 5A1T OXM 2.93255
89 1CDO NAD 2.94118
90 1DIG NAP 2.94118
91 1DIG L37 2.94118
92 1OBD AMP 2.94118
93 2VWA PTY 2.9703
94 3TKY N7I 2.98913
95 3UDG TMP 2.99003
96 5N6C NAD 3
97 3ROE THM 3.01887
98 2RAB NAD 3.02376
99 4XZ3 COA 3.04348
100 1ZEM NAD 3.05344
101 4JK3 NAD 3.0888
102 5C9P FUC 3.11203
103 1NVT NAP 3.13589
104 1NXJ TLA 3.27869
105 1PJS NAD 3.28228
106 5H81 NAP 3.3419
107 1SOW NAD 3.35366
108 5ZZ6 ADP 3.36538
109 5ZZ6 NAD 3.36538
110 4ZGS NAD 3.36788
111 6C4M NAP 3.37553
112 1U8X NAD 3.38983
113 5TC4 NAD 3.48101
114 1SC6 NAD 3.52697
115 4XDY NAI 3.5503
116 3ABI NAD 3.56164
117 6CEP NAD 3.59281
118 6CEP OXM 3.59281
119 3KB6 NAD 3.59281
120 3BAZ NAP 3.6036
121 9LDT NAD 3.61446
122 9LDB NAD 3.61446
123 4B4U NAP 3.63036
124 5IJJ I6P 3.64583
125 1B8U NAD 3.64742
126 1YS4 NAP 3.67232
127 1C3V NDP 3.67347
128 4YAC NAI 3.7037
129 1LVL NAD 3.71179
130 5UAV TFB 3.72671
131 5UAV NDP 3.72671
132 1O0S NAI 3.73444
133 1X14 NAD 3.74065
134 1E5Q NDP 3.77778
135 1GV0 NAD 3.87097
136 1GUZ NAD 3.87097
137 2GCG NDP 3.93939
138 1LDM NAD 3.95137
139 1O6Z NAD 3.9604
140 6AA8 NAD 3.97351
141 2A92 NAI 4.04984
142 5J5Z FAD 4.14938
143 1HYE NAP 4.15335
144 1I36 NAP 4.16667
145 1F8G NAD 4.16667
146 2D5A COA 4.16667
147 2EV9 NAP 4.18251
148 2EV9 SKM 4.18251
149 4MDH NAD 4.19162
150 5MDH NAD 4.2042
151 2CBZ ATP 4.21941
152 2G5C NAD 4.27046
153 5CXI 5TW 4.4335
154 3GGO NAI 4.4586
155 3GGO ENO 4.4586
156 5FI3 NAP 4.48179
157 5NUF NAD 4.51807
158 5NUE NAD 4.51807
159 4PLT OXM 4.53172
160 4PLT NAI 4.53172
161 3KP6 SAL 4.63576
162 2CDU ADP 4.64602
163 2GN2 C5P 4.67836
164 5T9E NAP 4.79705
165 5E8J SAH 4.80769
166 5E9W SAH 4.80769
167 2Q0L NAP 4.82315
168 2VYN NAD 4.83384
169 1GAD NAD 4.84848
170 3GFB NAD 4.85714
171 3RFV NAI 4.86891
172 2CVQ NDP 4.89297
173 1E4I NFG 4.9217
174 1YJQ NAP 4.9505
175 1LSS NAD 5
176 4J4H NAI 5.01931
177 4J4H 1J1 5.01931
178 6A3J NAI 5.12195
179 5KKA 6V0 5.12821
180 1P77 ATR 5.14706
181 5T9F TYR 5.16605
182 5T9F NAP 5.16605
183 4OM8 NAD 5.17799
184 4MRP GSH 5.18672
185 1MUU NAD 5.27523
186 4RW3 PLM 5.29801
187 4WGF HX2 5.36585
188 4YC9 4C1 5.43478
189 4YCA NDP 5.44218
190 4OOE FOM 5.44554
191 4OOE NDP 5.44554
192 1MV8 NAD 5.50459
193 2CHT TSA 5.51181
194 5YEC ATP 5.58824
195 1JAY NAP 5.66038
196 5U83 ZN8 5.66038
197 1R6N 434 5.6872
198 2OOR NAD 5.80913
199 2WPF FAD 5.80913
200 2WPF WPF 5.80913
201 1KYQ NAD 5.83942
202 5OCM NAP 5.84192
203 5OCM 9RH 5.84192
204 1Q0Y MOI 5.88235
205 1ID0 ANP 5.92105
206 1LDN NAD 6.01266
207 1RQH PYR 6.0166
208 5N2I NAP 6.03448
209 2AG8 NAP 6.08365
210 5LD5 NAD 6.14525
211 2DT5 NAD 6.16114
212 4L8V NAP 6.23145
213 2HMT NAI 6.25
214 3L9W AMP 6.2954
215 4E13 NAD 6.36042
216 4UP3 NDP 6.36943
217 5Z20 NAI 6.37681
218 4DPL NAP 6.40669
219 4R5M NAP 6.43154
220 2ZWI C5P 6.43432
221 1HYH NAD 6.47249
222 5EES NAP 6.47773
223 1A5Z NAD 6.58307
224 1UUY PPI 6.58683
225 1T0S BML 6.639
226 2CIX CEJ 6.68896
227 5D4V SAH 6.71642
228 5X20 NAD 6.73077
229 1OMO NAD 6.8323
230 5VN0 NAI 6.84647
231 3JWH SAH 6.91244
232 1N9G NAP 6.99482
233 1VM6 NAD 7.01754
234 1GQ2 NAP 7.05394
235 3NOJ PYR 7.14286
236 4YT4 FE9 7.2
237 5VKT NAP 7.45856
238 4Y9D NAI 7.54098
239 2HJR APR 7.92683
240 4URX FK1 8.10811
241 5ZI2 NAD 8.11594
242 5ZI2 ADP 8.11594
243 2YVJ NAI 8.25688
244 3V1Y NAD 8.30861
245 4BVA NDP 8.35821
246 4BVA T3 8.35821
247 5CAE COA 8.50622
248 4XB2 NDP 8.65672
249 4XB2 HSE 8.65672
250 4JCA CIT 8.98204
251 5V4R MGT 9.25926
252 5BSH PRO 9.38628
253 2HK9 ATR 9.81818
254 2HK9 NAP 9.81818
255 1NYT NAP 10.3321
256 4D3F NAP 11.2033
257 4CQM NAP 11.4943
258 1T26 NAI 11.8012
259 1T26 GBD 11.8012
260 5JE8 NAD 11.9205
261 2DC1 NAD 14.1079
262 2F1K NAP 14.3369
263 1WDK NAD 14.5228
264 3HAD NAD 14.6104
265 2NU8 COA 15.625
266 2C3W GLC GLC GLC GLC 16.6667
267 2VT3 ATP 17.2093
268 3E70 GDP 17.6829
269 6BII NAP 18.018
270 2DBZ NAP 18.8623
271 1ZHS NAG NAG BMA MAN MAN 19.469
272 5AOV NAP 19.6429
273 1UO5 PIH 20.5882
274 3B1F NAD 20.6897
275 5OJL TXP 21.8121
276 3Q3C NAD 24.0803
277 5UGW GSH 24.5714
278 5Y8L HUI 26.7797
279 5Y8L NAD 26.7797
280 2CVZ NDP 27.6817
281 1WP4 NDP 28.7197
282 5M37 9SZ 30
283 5U5G 7VD 30.5085
284 5U5G NAP 30.5085
285 5XVH NAP 32.6797
286 5XVH TLA 32.6797
287 5Z84 CHD 42.5532
288 5ZCO CHD 42.5532
Pocket No.: 2; Query (leader) PDB : 1PGP; 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: 2) in the query (biounit: 1pgp.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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