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Receptor
PDB id Resolution Class Description Source Keywords
3JQ7 1.8 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITP HENYLPTERIDINE-2,4,7-TRIAMINE (DX2) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIB TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMA J.MED.CHEM. V. 53 221 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:270;
B:270;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DTT B:272;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
DX2 A:271;
B:271;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.2 uM
253.263 C12 H11 N7 c1ccc...
NAP A:269;
B:269;
C:269;
D:269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JQ7 1.8 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITP HENYLPTERIDINE-2,4,7-TRIAMINE (DX2) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIB TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMA J.MED.CHEM. V. 53 221 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3JQ7 Ki = 1.2 uM DX2 C12 H11 N7 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3JQ7 Ki = 1.2 uM DX2 C12 H11 N7 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3JQ7 Ki = 1.2 uM DX2 C12 H11 N7 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DX2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DX2 1 1
2 AUE 0.6 0.897436
3 AUG 0.589286 0.897436
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JQ7; Ligand: NAP; Similar sites found with APoc: 564
This union binding pocket(no: 1) in the query (biounit: 3jq7.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN None
2 3GU3 SAH 1.05634
3 1SL6 GAL NDG FUC 1.08696
4 1ZGA SAH 1.38889
5 5E8J SAH 1.38889
6 5E9W SAH 1.38889
7 5D4V SAH 1.49254
8 2IXB NAD 1.73611
9 2IXB A2G 1.73611
10 5TWB FAD 1.74419
11 2G5C NAD 1.77936
12 3KO0 TFP 1.9802
13 3B1F NAD 2.08333
14 5F5N NAD 2.08333
15 6FLZ MMA 2.08333
16 4XB2 NDP 2.08333
17 1KYZ SAH 2.08333
18 3WQQ IB3 2.08333
19 3WQQ NDP 2.08333
20 2CDU ADP 2.08333
21 1VKO NAD 2.08333
22 4KP7 NAP 2.08333
23 5UAV TFB 2.08333
24 4KP7 1UQ 2.08333
25 5X68 FAD 2.08333
26 3E1T FAD 2.08333
27 2O4C NAD 2.08333
28 1HYH NAD 2.08333
29 3I6I NDP 2.08333
30 2YVJ NAI 2.08333
31 5JE8 NAD 2.08333
32 1JQ3 AAT 2.08333
33 5UAV NDP 2.08333
34 2CDU FAD 2.08333
35 2JL1 NAP 2.09059
36 3A4T SFG 2.18978
37 5T9F TYR 2.21402
38 5T9E NAP 2.21402
39 5T9F NAP 2.21402
40 3VKX T3 2.29885
41 2YY7 NAD 2.43056
42 1WVG APR 2.43056
43 4ZVV GN0 2.43056
44 4ZVV NAD 2.43056
45 1V6A TRE 2.43056
46 1PJS NAD 2.43056
47 9LDT NAD 2.43056
48 9LDB NAD 2.43056
49 1U1I NAD 2.43056
50 1E3I CXF 2.43056
51 6CEP OXM 2.43056
52 1O6Z NAD 2.43056
53 2ZJ1 ARJ 2.43056
54 2Q7V FAD 2.43056
55 2ZJ1 NAD 2.43056
56 1HDG NAD 2.43056
57 6CEP NAD 2.43056
58 1GQ2 NAP 2.43056
59 4AVV GHE 2.45098
60 4AVV CD 2.45098
61 2F1K NAP 2.50896
62 2XVM SAH 2.51256
63 5Z21 NAI 2.51397
64 4D79 ATP 2.53623
65 1XXA ARG 2.5641
66 3CBG SAH 2.58621
67 3W9F I3P 2.69231
68 1KEW TYD 2.77778
69 5MDH NAD 2.77778
70 1F8G NAD 2.77778
71 4MDH NAD 2.77778
72 1UP7 NAD 2.77778
73 1UWK URO 2.77778
74 1UWK NAD 2.77778
75 1KEW NAD 2.77778
76 3L9W AMP 2.77778
77 4OPC FDA 2.77778
78 3L9W GSH 2.77778
79 2DFV NAD 2.77778
80 1LLU NAD 2.77778
81 3SUC ATP 2.77778
82 1L7E NAI 2.77778
83 4TQG NDP 2.78638
84 4C2W ANP 2.86738
85 2DC1 NAD 2.9661
86 5N5D SAM 3.09735
87 5ZW3 SAH 3.11111
88 4GLL NAD 3.125
89 3A4V PYR 3.125
90 3A4V NAD 3.125
91 5N6C NAD 3.125
92 2VHW NAI 3.125
93 4LHD GLY 3.125
94 4DFU QUE 3.125
95 2JHP SAH 3.125
96 1H9A NAP 3.125
97 2C7G FAD 3.125
98 4E5N NAD 3.125
99 1J5P NAD 3.16206
100 1I2B USQ 3.21782
101 1I2B NAD 3.21782
102 1I2B UPG 3.21782
103 2VT3 ATP 3.25581
104 1SW1 PBE 3.27273
105 4CNK FAD 3.32481
106 1PL6 NAD 3.47222
107 3ICS ADP 3.47222
108 3ICT ADP 3.47222
109 3O9Z NAD 3.47222
110 3O9Z AKG 3.47222
111 3H5N ATP 3.47222
112 1CER NAD 3.47222
113 5BUK FAD 3.47222
114 5BVA FAD 3.47222
115 1E1M NAP 3.47222
116 1E1M FAD 3.47222
117 5OCM NAP 3.47222
118 5YAK FMN 3.47222
119 1PL6 572 3.47222
120 4Z4P SAH 3.61446
121 3EVG SAH 3.63636
122 1F5V FMN 3.75
123 1R6D DAU 3.81944
124 1BXK NAD 3.81944
125 5YEC ATP 3.81944
126 5NUF NAD 3.81944
127 6G7N DGL 3.81944
128 1LTH NAD 3.81944
129 5LD5 NAD 3.81944
130 4OM8 NAD 3.81944
131 5NUE NAD 3.81944
132 1V59 NAD 3.81944
133 1GR0 NAD 3.81944
134 4AP3 NAP 3.81944
135 4AP3 FAD 3.81944
136 1R6D NAD 3.81944
137 1A99 PUT 3.81944
138 1NVM NAD 3.81944
139 4NZ6 DGL 3.81944
140 6GAS FAD 3.92749
141 3DUW SAH 4.03587
142 1P77 ATR 4.04412
143 5ZEC NAP 4.16667
144 1N7G NDP 4.16667
145 5MSO NAP 4.16667
146 1N7G GDR 4.16667
147 2FR1 NDP 4.16667
148 3VPH OXM 4.16667
149 3VPH NAD 4.16667
150 5KKA 6V0 4.16667
151 6C4N NAP 4.16667
152 6BII NAP 4.16667
153 3T31 FAD 4.16667
154 3T31 DCQ 4.16667
155 3KB6 NAD 4.16667
156 1SC6 NAD 4.16667
157 2FWP ICR 4.37158
158 4PIV NDP 4.39394
159 4Y9D NAI 4.51389
160 5A1T NAI 4.51389
161 5A1T OXM 4.51389
162 3ABI NAD 4.51389
163 3TTM PUT 4.51389
164 2GZ3 NAP 4.51389
165 2C5A NAD 4.51389
166 2C5A GDC 4.51389
167 1WDK NAD 4.51389
168 4L8V NAP 4.51389
169 1LDM NAD 4.51389
170 3X01 AMP 4.51389
171 5ZI2 ADP 4.51389
172 6AIN FAD 4.51389
173 5WP5 SAH 4.51389
174 3O7W SAM 4.51389
175 1SAY PYR 4.51389
176 5ZI2 NAD 4.51389
177 4PVD NDP 4.86111
178 5OJL TXP 4.86111
179 3V1Y NAD 4.86111
180 3LZW NAP 4.86111
181 3LZW FAD 4.86111
182 3NJ4 AFX 4.86111
183 1HKU NAD 4.86111
184 3NJ4 NAD 4.86111
185 3TTN SPD 4.86111
186 1J0X NAD 4.86111
187 3TLC 7MD 4.86111
188 3RFV NAI 4.86891
189 3RFV 15L 4.86891
190 1APZ ASP 4.96454
191 3QX9 ATP 5.07246
192 1U8X NAD 5.08475
193 5K4W NAI 5.20833
194 5K4W THR 5.20833
195 1GV0 NAD 5.20833
196 5AOV NAP 5.20833
197 2B4R AES 5.20833
198 2B4R NAD 5.20833
199 4PLG NAI 5.20833
200 4PLG OXM 5.20833
201 5IN4 6CK 5.21978
202 5IN4 GDP 5.21978
203 5IN4 NAP 5.21978
204 1TE2 PGA 5.30973
205 5L95 AMP 5.37634
206 2DBZ NAP 5.38922
207 3WV8 ATP 5.50459
208 3KO8 NAD 5.55556
209 1BW9 NAD 5.55556
210 1DKU AP2 5.55556
211 5M90 JIF 5.55556
212 1GUZ NAD 5.55556
213 1UDB NAD 5.55556
214 1UDB UFG 5.55556
215 1X7D ORN 5.55556
216 5KOX RFP 5.55556
217 5JAQ NAI 5.55556
218 1X7D NAD 5.55556
219 2QA1 FAD 5.55556
220 3EJ0 11X 5.61225
221 4KOA NDP 5.70571
222 1LSS NAD 5.71429
223 2BKA NDP 5.78512
224 5V6F MAN BMA MAN 5.7971
225 4XQC 13D 5.89474
226 4XQC NAD 5.89474
227 4HXY NDP 5.90278
228 1RKX NAD 5.90278
229 2V6G NAP 5.90278
230 2C29 NAP 5.90278
231 2C29 DQH 5.90278
232 2CVQ NDP 5.90278
233 3H9E NAD 5.90278
234 1RM0 D6P 5.90278
235 1RM0 NAI 5.90278
236 1YKJ PHB 5.90278
237 1YKJ FAD 5.90278
238 4LJ9 ACP 5.90278
239 1WP4 NDP 5.90278
240 4JDR FAD 5.90278
241 4YMH SAH 5.90278
242 3G2O SAM 6.02007
243 3FSY SCA 6.0241
244 2WA2 SAM 6.15942
245 3LU1 NAD 6.25
246 1PZG A3D 6.25
247 5MLR NAP 6.25
248 5MLR GRQ 6.25
249 1SB8 NAD 6.25
250 1X14 NAD 6.25
251 1SB8 UD2 6.25
252 4ZGS NAD 6.25
253 3OJO NAD 6.25
254 1Q0H NDP 6.25
255 1Q0H FOM 6.25
256 6C4T NA7 6.25
257 4PLT NAI 6.25
258 4PLT OXM 6.25
259 1ZQ9 SAM 6.31579
260 3JWH SAH 6.45161
261 1E5Q NDP 6.59722
262 4G5H NAP 6.59722
263 4G5H UD7 6.59722
264 3AB1 FAD 6.59722
265 1EZ4 NAD 6.59722
266 1GTE FAD 6.59722
267 2AJH MET 6.63265
268 1B8U NAD 6.68693
269 1B8U OAA 6.68693
270 3HVJ 705 6.78733
271 1KYQ NAD 6.93431
272 4ZRN NAD 6.94444
273 2PK3 A2R 6.94444
274 1RPN NDP 6.94444
275 1T26 NAI 6.94444
276 1T26 GBD 6.94444
277 4ZRN UPG 6.94444
278 2A92 NAI 6.94444
279 3UOY NAP 6.94444
280 3UOY FAD 6.94444
281 5ERG SAM 6.94444
282 5M67 NAD 6.94444
283 5M67 3D1 6.94444
284 5MIT FAD 6.94444
285 5MIT NAP 6.94444
286 2DT5 NAD 7.109
287 2HJR APR 7.29167
288 1UXG NAD 7.29167
289 1UXG FUM 7.29167
290 5XNC MTA 7.29167
291 1LDN NAD 7.29167
292 4JK3 NAD 7.33591
293 1TZD ADP 7.63636
294 4J1Q NDP 7.63889
295 4EUE NAI 7.63889
296 5UR0 NAD 7.63889
297 6A3J SOE 7.63889
298 6A3J NAI 7.63889
299 4U7W NDP 7.98611
300 1D7O NAD 7.98611
301 1D7O TCL 7.98611
302 5XWV NDP 7.98611
303 5XWV 8H6 7.98611
304 5DF1 58X 7.98611
305 5DF1 NAP 7.98611
306 5MZI FYK 7.98611
307 5MZI FAD 7.98611
308 3BAZ NAP 7.98611
309 2QV7 ADP 7.98611
310 3GCZ SAM 8.15603
311 2D2I NAP 8.1579
312 2XYQ SAH 8.19672
313 4XUC 43G 8.25688
314 4XUC SAM 8.25688
315 3KLJ FAD 8.31169
316 1Z45 NAD 8.33333
317 1GY8 NAD 8.33333
318 1EQ2 NAP 8.33333
319 5BJX NAD 8.33333
320 5BJX UDP 8.33333
321 1SOW NAD 8.53659
322 1FP1 SAH 8.60215
323 1DCP HBI 8.65385
324 6BWL NAD 8.68056
325 1RJW ETF 8.68056
326 1V35 NAI 8.68056
327 5ME4 HP4 8.75912
328 1EK6 UPG 9.02778
329 2UYQ SAM 9.02778
330 3OA2 NAD 9.02778
331 4CJN QNZ 9.02778
332 1EK6 NAI 9.02778
333 3B20 NAD 9.14454
334 6DNT NAD 9.375
335 3H8V ATP 9.375
336 4GKV NAD 9.375
337 4E13 NAD 9.54064
338 1VM6 NAD 9.64912
339 2GN4 UD1 9.72222
340 2GN4 NDP 9.72222
341 3CIF NAD 9.72222
342 3CIF G3H 9.72222
343 6GAR FAD 9.72222
344 2BMB PMM 9.72222
345 3ORF NAD 9.96016
346 1ORR NAD 10.0694
347 1O0S NAI 10.0694
348 5ZZ6 ADP 10.0962
349 5ZZ6 NAD 10.0962
350 5X2N ALA 10.1382
351 1A5Z NAD 10.3448
352 4R1S NAP 10.4167
353 5J32 IPM 10.4167
354 6EL3 NAP 10.7639
355 2Q1S NAI 11.1111
356 3GFB NAD 11.1111
357 5YRJ BGC GLC 11.2676
358 5YRM BGC GLC 11.2676
359 5GT9 NAP 11.4068
360 5Y1G NAD 11.4583
361 5Y1G AKB 11.4583
362 2IZ1 ATR 11.4583
363 6AA8 NAD 11.4583
364 1Y1P NMN AMP PO4 11.8056
365 3A06 NDP 11.8056
366 2PZM UDP 11.8056
367 2PZM NAD 11.8056
368 3A06 FOM 11.8056
369 2VYN NAD 11.8056
370 1GAD NAD 11.8056
371 3WMX NAD 12.1528
372 4K5S FAD 12.1528
373 4K5S PM0 12.1528
374 2EXX NAP 12.1528
375 1OC2 NAD 12.3563
376 1OC2 TDX 12.3563
377 2Q1W NAD 12.5
378 5C2N NAG 12.5
379 4Z0H NAD 12.8472
380 2X6T NAP 13.1944
381 2HK9 ATR 13.1944
382 5DN9 NAD 13.1944
383 6C4M NAP 13.1944
384 1E7S NAP 13.5417
385 2Y6Q FAD 13.5417
386 2Y6Q I7T 13.5417
387 2HMT NAI 13.8889
388 1DSS NAD 13.8889
389 1WMA NDP 13.8889
390 1WMA AB3 13.8889
391 4D3F NAP 13.8889
392 2GUD MAN 13.9344
393 1HDR NAD 14.3443
394 5Z75 NAD 14.5833
395 3O26 NDP 14.9306
396 2OOR NAD 14.9425
397 5O4J PJL 14.9635
398 5O4J SAH 14.9635
399 5O4J 9KH 14.9635
400 3CH6 NAP 15.035
401 3CH6 311 15.035
402 4K26 NDP 15.2174
403 4K26 SFF 15.2174
404 5L53 NAP 15.2778
405 1VL0 NAI 15.2778
406 5L4S NAP 15.2778
407 5L4S 6KX 15.2778
408 3QV1 NAD 15.8537
409 5O98 NAP 17.0139
410 4O1M NAD 17.0139
411 5L4L NAP 17.7083
412 1GZ6 NAI 17.7083
413 5L4L 7OX 17.7083
414 1SNY NAP 17.9775
415 2JJQ SAH 18.0556
416 4J36 FAD 18.75
417 5OOH NAP 19.4175
418 5OOH 9ZZ 19.4175
419 3GGO ENO 19.4444
420 3GGO NAI 19.4444
421 1FK8 NAD 19.4553
422 4ZU3 4SD 20.7048
423 3KIF GDL 20.7547
424 2DKN NAI 20.7843
425 5WQP NAP 20.9402
426 5WQP NCA 20.9402
427 4YAC NAI 21.2121
428 5I7S NAD 21.3768
429 5I7S E9P 21.3768
430 1XSE NDP 21.6949
431 5EES NAP 21.8623
432 5G4L NDP 22.028
433 3KIH GDL 23.7113
434 4ITU NAI 25.6506
435 4ITU 1HS 25.6506
436 2Q46 NAP 25.6917
437 1A27 NAP 26.7361
438 3HB5 NAP 26.7361
439 4YAG NAI 27.4306
440 1N5D NDP 27.7778
441 4Q9N NAI 28.1879
442 5TC4 NAD 28.4722
443 1ZBQ NAD 29.5139
444 4J7U NAP 29.8611
445 4J7U YTZ 29.8611
446 3RJ5 NAD 31.4961
447 2BD0 NAP 31.5574
448 1OAA OAA 32.0463
449 3TN7 NJP 35.0195
450 2GDZ NAD 35.9551
451 1Z6Z NAP 36.5248
452 1W8D NAP 37.7483
453 1W73 NAP 37.7483
454 4FC7 COA 38.6282
455 4FC7 NAP 38.6282
456 4D42 NAP 39.0071
457 4D42 W0I 39.0071
458 1W6U NAP 39.0728
459 2BGM NAJ 39.2086
460 2PD4 DCN 39.6364
461 2PD4 NAD 39.6364
462 3ZV6 NAD 39.8577
463 3ZV6 4HB 39.8577
464 3V1U NAD 39.9306
465 3OIG NAD 40.2256
466 4OSP NAP 40.3042
467 5EJ2 NAD 40.625
468 4O0L NDP 40.7273
469 3GEG NAD 41.2955
470 5GWT NAD 41.3194
471 5GWT SIN 41.3194
472 1BDB NAD 41.5162
473 1NNU NAD 41.6667
474 1NNU TCT 41.6667
475 3WXB NDP 41.9355
476 1JA9 NDP 41.9708
477 1U7T NAD 42.1456
478 1E3W NAD 42.1456
479 1U7T TDT 42.1456
480 5YSS NAD 42.5781
481 6F9Q NAD 42.6471
482 1E6W NAD 42.6923
483 5Z2L NDP 42.8571
484 1QG6 NAD 42.9119
485 1QG6 TCL 42.9119
486 3RKR NAP 43.1298
487 4OHU NAD 43.4028
488 4OHU 2TK 43.4028
489 5CG1 NAD BBN 43.4028
490 1NFQ NAI 43.4615
491 2Q2V NAD 43.5294
492 2WYV NAD 43.6782
493 1HDC CBO 43.7008
494 2JAH NDP 43.7247
495 4KWI NAP 43.7262
496 4KWI 1TJ 43.7262
497 1IY8 NAD 43.8202
498 3OJF NDP 43.9689
499 3OJF IMJ 43.9689
500 1YXM ADE 44.0972
501 2JAP NDP 44.1296
502 1UZN NAP 44.1296
503 1G0N PHH 44.1696
504 1G0N NDP 44.1696
505 1X1T NAD 44.2308
506 3ICC NAP 44.3137
507 3VZS NAP 44.358
508 3VZS CAA 44.358
509 3QWI NAP 44.4444
510 3QWI CUE 44.4444
511 5OVK NDP 44.5312
512 3A28 NAD 44.5736
513 5OVL NAP 44.7917
514 4FN4 NAD 44.8819
515 2ZAT NAP 45
516 5OJI NAP 45
517 5OJI ISN 45
518 1AE1 NAP 45.0549
519 5O42 BGC 45.2555
520 5O42 9JW 45.2555
521 5O42 NAD 45.2555
522 5B4T NAD 45.3846
523 5B4T 3HR 45.3846
524 5EPO NAP 45.4198
525 4ZA2 NAD 45.4545
526 4RF2 NAP 45.5882
527 5WUW NAP 45.6446
528 2DTX BMA 45.8333
529 2RH4 EMO 45.8484
530 1XG5 NAP 45.8781
531 6CI9 NAP 45.9459
532 3AFN NAP 46.124
533 1ZEM NAD 46.1832
534 2EWM NAD 46.1847
535 3NUG NAD 46.5587
536 1UAY ADN 46.6942
537 5T2U NAP 46.7742
538 1VL8 NAP 46.8165
539 3O03 NAP 46.875
540 4URF NAD 47.1774
541 3AY6 NAI 47.2119
542 3AY6 BGC 47.2119
543 1O5I NAD 47.3896
544 1ZK4 NAP 47.4104
545 1ZK4 AC0 47.4104
546 5FFF 5XC 47.4708
547 5FFF NAP 47.4708
548 1H5Q NAP 47.5472
549 2CFC NAD 47.6
550 2WSB NAD 47.6378
551 2AE2 NAP 47.6923
552 2AE2 PTO 47.6923
553 1XKQ NDP 47.8571
554 3D3W NAP 47.9508
555 1PR9 NAP 47.9508
556 2B4Q NAP 48.1884
557 3U4C NDP 48.3986
558 4NBW NAD 48.6381
559 4QED NAP 48.7903
560 3OID NDP 48.8372
561 4NBT NAD 49.1667
562 2AG5 NAD 49.187
563 5FEU NAP 49.3056
564 1GEE NAD 49.4253
565 4NBU NAI 50
Pocket No.: 2; Query (leader) PDB : 3JQ7; Ligand: DX2; Similar sites found with APoc: 41
This union binding pocket(no: 2) in the query (biounit: 3jq7.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5XVG 8FX 1.04167
2 3U2U UDP 1.52091
3 2AHR NAP 1.5444
4 1ICP FMN 2.08333
5 1Z4O GL1 2.26244
6 4D9C PMP 2.43056
7 1KEW TYD 2.77778
8 4O4K 2PK 2.77778
9 6C6O ENG 2.77778
10 2VHW NAI 3.125
11 4TMC HBA 3.125
12 4WQM FAD 3.47222
13 1R6D NAD 3.81944
14 1VYP TNF 3.81944
15 4M52 FAD 4.16667
16 3ABI NAD 4.51389
17 4PVD NDP 4.86111
18 2ZRU FMN 5.55556
19 2IVD FAD 5.55556
20 1F20 FAD 5.55556
21 1SB8 NAD 6.25
22 5G3U FDA 6.25
23 4XDZ NDP 7.63889
24 2E5A LAQ 7.63889
25 3GDH MGP 7.88382
26 4U7W NDP 7.98611
27 1V9A SAH 8.78661
28 1EK6 NAI 9.02778
29 2Q1W NAD 12.5
30 1M5B BN1 18.6312
31 1XSE NDP 21.6949
32 1OAA OAA 32.0463
33 5GWT SIN 41.3194
34 1U7T TDT 42.1456
35 4KWI 1TJ 43.7262
36 4KWI NAP 43.7262
37 5OJI ISN 45
38 2EWM NAD 46.1847
39 1ZK4 AC0 47.4104
40 1ZK4 NAP 47.4104
41 2AE2 PTO 47.6923
Pocket No.: 3; Query (leader) PDB : 3JQ7; Ligand: NAP; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 3jq7.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 3MB5 SAM 2.7451
3 4OPC PGT 2.77778
4 5YRG BGC GLC 2.8169
5 4NYT PC 3.22581
6 3E3U NVC 3.5533
7 3KYF 5GP 5GP 3.8961
8 4CS9 AMP 4.2328
9 4O48 ASP 4.51389
10 1EJ0 SAM 5
11 5JJR SAH 5.20833
12 6D6Y SAH 5.55556
13 2PUL ACP 5.90278
14 1L7N AF3 6.63507
15 4P83 U5P 7.69231
16 1TI7 NAP 10.0694
17 2VUT NAD 10.0694
18 4M1U A2G MBG 11.4286
Pocket No.: 4; Query (leader) PDB : 3JQ7; Ligand: NAP; Similar sites found with APoc: 256
This union binding pocket(no: 4) in the query (biounit: 3jq7.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2WPB ZZI 1.04167
2 4BWL MN9 1.04167
3 1NYT NAP 1.47601
4 6A0S NDP 1.73611
5 6A0S HSE 1.73611
6 5AYV NAP 1.73611
7 5OC1 FAD 1.73611
8 6AC9 ANP 1.73611
9 2QZZ NAP 1.73611
10 2QZZ EMF 1.73611
11 3HAD NAD 1.73611
12 1YJQ NAP 1.73611
13 4DSG FAD 1.73611
14 4DSG UDP 1.73611
15 1FUR MLT 2.08333
16 3CMC NAD 2.08333
17 4XB2 HSE 2.08333
18 3NYC FAD 2.08333
19 3NYC IAR 2.08333
20 3K7M FAD 2.08333
21 2YVF NAD 2.08333
22 2YVF FAD 2.08333
23 6F3N NAD 2.08333
24 6F3N ADN 2.08333
25 3WLE NAD 2.08333
26 6F3M NAD 2.08333
27 4RF7 ARG 2.43056
28 5EZ7 FAD 2.43056
29 3RNM FAD 2.43056
30 1GPE FAD 2.43056
31 5HXI FAD 2.43056
32 1PN0 FAD 2.43056
33 5HXI 5HN 2.43056
34 3OZ2 FAD 2.43056
35 1PN0 IPH 2.43056
36 3GMB FAD 2.43056
37 6F97 FAD 2.43056
38 4DPL NAP 2.43056
39 1PS9 FAD 2.43056
40 4OOE FOM 2.43056
41 3CGD COA 2.43056
42 3CGD FAD 2.43056
43 2VVM FAD 2.43056
44 3CGD NAD 2.43056
45 4OOE NDP 2.43056
46 3CGB FAD 2.43056
47 2VVL FAD 2.43056
48 5MBX SP5 2.43056
49 5MBX FAD 2.43056
50 1WK8 VMS 2.57732
51 2EV9 SKM 2.6616
52 2EV9 NAP 2.6616
53 5H81 NAP 2.77778
54 1X87 NAD 2.77778
55 2Z3Y F2N 2.77778
56 1H2B NAJ 2.77778
57 3LXI CAM 2.77778
58 3CTY FAD 2.77778
59 1OMO NAD 2.77778
60 3C1O NAP 3.11526
61 1MV8 NAD 3.125
62 2C7G ODP 3.125
63 2IF8 ADP 3.125
64 1BXG NAD 3.125
65 5N0J FAD 3.125
66 5EOW FAD 3.125
67 3O8M GLC 3.125
68 3O8M BGC 3.125
69 4RQU NAD 3.47222
70 1REO FAD 3.47222
71 1RSG FAD 3.47222
72 1YY5 FAD 3.47222
73 5FJN FAD 3.47222
74 5FJN BE2 3.47222
75 2Q0L NAP 3.47222
76 2P41 SAH 3.47222
77 2E5V FAD 3.47222
78 5X9D 80F 3.81944
79 1V59 FAD 3.81944
80 5J5Z FAD 3.81944
81 2HQM FAD 3.81944
82 5KZD RCJ 3.81944
83 5BRT CH9 3.81944
84 5BRT FAD 3.81944
85 5TS5 FAD 3.81944
86 4MIG G3F 3.81944
87 3UCL NAP 3.81944
88 1GZ4 ATP 3.81944
89 3UCL FAD 3.81944
90 3UCL CYH 3.81944
91 4ZCC FAD 3.81944
92 4ZCC NAI 3.81944
93 2PT9 2MH 3.81944
94 5JCM ISD 3.81944
95 5JCM NAD 3.81944
96 5JCM FAD 3.81944
97 1TDF NAP 3.81944
98 1E6E FAD 3.90625
99 1R18 SAH 3.96476
100 1JNR FAD 4
101 6AR9 3L4 4.04412
102 2B5W NAP 4.16667
103 3SQP FAD 4.16667
104 5Z20 NAI 4.16667
105 3FPZ AHZ 4.16667
106 2RAB NAD 4.16667
107 2RAB FAD 4.16667
108 1GET NAP 4.16667
109 5K0A FAD 4.16667
110 5U5G NAP 4.16667
111 5A04 BGC 4.16667
112 5A04 NDP 4.16667
113 1GET FAD 4.16667
114 2A8X FAD 4.16667
115 4M52 FAD 4.16667
116 6ER9 FAD 4.16667
117 3QVP FAD 4.16667
118 2WZV FMN 4.25532
119 4TXI FAD 4.51389
120 3NKS FAD 4.51389
121 2BRY FAD 4.51389
122 4RSL FAD 4.51389
123 1MO9 FAD 4.51389
124 5VN0 FAD 4.51389
125 1MO9 KPC 4.51389
126 2GMH FAD 4.51389
127 1KOL NAD 4.51389
128 5X20 NAD 4.51389
129 1FUT 2GP 4.71698
130 1MUU NAD 4.86111
131 4BV6 FAD 4.86111
132 1QO8 FAD 4.86111
133 3X0V FAD 4.86111
134 3GD4 NAD 4.86111
135 1H82 FAD 4.87288
136 1H82 GZZ 4.87288
137 4CJX NAP 5.01567
138 2JHF NAD 5.08021
139 3HQ9 OXL 5.20833
140 5JCA FAD 5.20833
141 1YQZ FAD 5.20833
142 5JCA NDP 5.20833
143 3LAD FAD 5.20833
144 2YG3 FAD 5.29801
145 5KOX FAD 5.55556
146 2IVD FAD 5.55556
147 5WGR FAD 5.55556
148 6F7L FAD 5.55556
149 1C1X NAD 5.55556
150 2IID FAD 5.55556
151 2IID PHE 5.55556
152 3G5S FAD 5.55556
153 5U8U FAD 5.55556
154 1RYI GOA 5.55556
155 1RYI FAD 5.55556
156 2I3G NAP 5.55556
157 1RM4 NDP 5.63798
158 1XHC FAD 5.72207
159 2DKH FAD 5.90278
160 2DKH 3HB 5.90278
161 2RGJ FAD 5.90278
162 2XVE FAD 5.90278
163 2QRK AMP 5.90278
164 1V8B NAD 5.90278
165 4FWE FAD 5.90452
166 4WNP 3RJ 5.92335
167 3OND NAD 6.25
168 3OND ADN 6.25
169 6FHO FAD 6.25
170 5HSA FAS 6.25
171 5G3U FDA 6.25
172 4D04 NAP 6.25
173 4D04 FAD 6.25
174 4IV9 FAD 6.25
175 1D4D FAD 6.25
176 5G3U ITW 6.25
177 5CAE COA 6.38978
178 5CAE SIN 6.38978
179 4GUT FAD 6.45161
180 4GUS FAD 6.45161
181 4HSU FAD 6.45161
182 2GSD NAD 6.59722
183 3AXB FAD 6.59722
184 3AXB PRO 6.59722
185 1GPM AMP 6.59722
186 1DJN ADP 6.59722
187 1I36 NAP 6.81818
188 5M67 ADE 6.94444
189 3TWO NDP 6.94444
190 1U3U BNF 6.94444
191 1U3U NAD 6.94444
192 2ZXI FAD 6.94444
193 2FZW NAD 6.94444
194 5YB7 FAD 7.29167
195 5YB7 ORN 7.29167
196 5XVH NAP 7.29167
197 2JB2 PHE 7.29167
198 4JNA FAD 7.29167
199 2JB2 FAD 7.29167
200 5KVS NAP 7.29167
201 4MOP 2H5 7.29167
202 3S5W FAD 7.29167
203 1KJ8 GAR 7.29167
204 4B63 FAD 7.29167
205 4B63 NAP 7.29167
206 4B63 ORN 7.29167
207 2CUL FAD 7.32759
208 4J4H 1J1 7.33591
209 4J4H NAI 7.33591
210 1EBF NAD 7.63889
211 4NEC SAH 7.95455
212 5Y77 FAD 7.98611
213 5KMS NAD 7.98611
214 1CF2 NAP 8.33333
215 4XYB NDP 8.33333
216 4NTC FAD 8.33333
217 2PV7 NAD 8.68056
218 1RP0 AHZ 8.68056
219 1D1T NAD 8.68056
220 5JY6 NAD 9.02778
221 3B1J NAD 9.14454
222 5TOW ADN 9.375
223 5TOW NAI 9.375
224 4YRY FAD 9.72222
225 5GSN NAP 9.72222
226 5GSN FAD 9.72222
227 3P13 RIP 9.72222
228 4YRY NAD 9.72222
229 2GCG NDP 9.72222
230 5GSN MMZ 9.72222
231 2GAG NAD 10
232 5J60 FAD 10.0694
233 1F4X MGS 10.1852
234 3AD8 NAD 10.3448
235 4X9M FAD 10.4167
236 5NMX NAP 10.7639
237 4YSX FAD 10.8974
238 2R4J 13P 11.1111
239 2R4J FAD 11.1111
240 5TUF TDC 11.4583
241 5TUF FAD 11.4583
242 3UN3 G16 12.1528
243 5ODQ FAD 12.1528
244 3AYI HCI 12.1528
245 3AYI FAD 12.1528
246 1C3V NDP 12.2449
247 1HYE NAP 12.5
248 4EIP FAD 12.8472
249 2NAD NAD 13.1944
250 2HK9 NAP 13.1944
251 1DLJ NAI 13.5417
252 1DLJ UGA 13.5417
253 2F5Z FAD 17.1875
254 5TCI MLI 18.4028
255 4J36 1HR 18.75
256 2VTD LKM 19.0972
Pocket No.: 5; Query (leader) PDB : 3JQ7; Ligand: DX2; Similar sites found with APoc: 51
This union binding pocket(no: 5) in the query (biounit: 3jq7.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1F9A ATP None
2 6F5W KG1 0.694444
3 4FAI PBD 2.08333
4 4L2I FAD 2.43056
5 4L2I NAD 2.43056
6 2R14 FMN 2.43056
7 1PJS SAH 2.43056
8 4D79 ATP 2.53623
9 2ZW5 COA 2.77778
10 2IVF MGD 2.80374
11 1J0D 5PA 2.93255
12 2H21 SAM 3.125
13 4CZG QH3 3.125
14 2XCG XCG 3.47222
15 2PIA FMN 3.81944
16 2FR1 NDP 4.16667
17 5ZEC NAP 4.16667
18 5FLJ QUE 4.30108
19 2GOU FMN 5.20833
20 4GID 0GH 5.20833
21 1KQN NAD 5.37634
22 2P6W FLC 6.57277
23 4PO2 ASN ARG LEU LEU LEU THR GLY 6.59722
24 1GTE IUR 6.59722
25 1GTE FMN 6.59722
26 5DUS APR 7.7381
27 5XWV NDP 7.98611
28 1OYB FMN 8
29 4R1S NAP 10.4167
30 2PZM NAD 11.8056
31 2PZM UDP 11.8056
32 5L4S NAP 15.2778
33 5L4S 6KX 15.2778
34 3HB5 NAP 26.7361
35 1N5D NDP 27.7778
36 4J7U NAP 29.8611
37 4J7U YTZ 29.8611
38 4FC7 NAP 38.6282
39 4FC7 COA 38.6282
40 1W6U HXC 39.0728
41 3ZV6 4HB 39.8577
42 3ZV6 NAD 39.8577
43 5GWT NAD 41.3194
44 1G0N PHH 44.1696
45 1G0N NDP 44.1696
46 3VZS NAP 44.358
47 2DTX BMA 45.8333
48 6CI9 NAP 45.9459
49 3NUG NAD 46.5587
50 5FFF NAP 47.4708
51 1GEE NAD 49.4253
Pocket No.: 6; Query (leader) PDB : 3JQ7; Ligand: DX2; Similar sites found with APoc: 16
This union binding pocket(no: 6) in the query (biounit: 3jq7.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2G5C NAD 1.77936
2 2YBQ SAH 2.43056
3 9LDB NAD 2.43056
4 9LDT NAD 2.43056
5 2AMT GPP 2.51572
6 3H5N ATP 3.47222
7 1N7G NDP 4.16667
8 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 4.16667
9 4EN4 ATP 6.25
10 4EN4 GT1 6.25
11 4EN4 GT0 6.25
12 3DR4 G4M 6.25
13 1DEK DGP 7.05394
14 5BJX NAD 8.33333
15 1T57 FMN 17.4757
16 5TDU PCR 24.2718
Pocket No.: 7; Query (leader) PDB : 3JQ7; Ligand: DX2; Similar sites found with APoc: 12
This union binding pocket(no: 7) in the query (biounit: 3jq7.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1N9L FMN None
2 5L83 ASP TRP GLU ILE VAL None
3 1VYP FMN 3.81944
4 1NV8 MEQ 3.87324
5 5IXG OTP 4.14201
6 3VPH OXM 4.16667
7 3VPH NAD 4.16667
8 1XL8 OCB 5.55556
9 1TB3 FMN 6.25
10 4KQW NAP 8.68056
11 4IO2 GLU 12.0968
12 4UXH T5A 20.6522
Pocket No.: 8; Query (leader) PDB : 3JQ7; Ligand: NAP; Similar sites found with APoc: 16
This union binding pocket(no: 8) in the query (biounit: 3jq7.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5YU3 PRO 2.08333
2 5YU3 NAD 2.08333
3 1XCL SAH 2.55319
4 3L4S 3PG 3.125
5 3L4S NAD 3.125
6 2OBF F83 3.47222
7 2OBF SAH 3.47222
8 2I7C AAT 3.88693
9 2UVO NAG 4.09357
10 2UVO NDG 4.09357
11 5VN0 NAI 4.51389
12 5LXB 7A9 5.20833
13 2UXR ICT 5.20833
14 3KP6 SAL 5.29801
15 1MFI FHC 15.7895
16 4URX HXY 33.5135
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