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Receptor
PDB id Resolution Class Description Source Keywords
3JQG 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITM ETHOXYBENZYL)SULFANYL]PYRIMIDINE-2,4-DIAMINE (AX6) 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
AX6 A:270;
B:270;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 18 uM
262.331 C12 H14 N4 O S COc1c...
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
3JQG 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITM ETHOXYBENZYL)SULFANYL]PYRIMIDINE-2,4-DIAMINE (AX6) 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 3JQG Ki = 18 uM AX6 C12 H14 N4 O S COc1ccc(cc....
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 3JQG Ki = 18 uM AX6 C12 H14 N4 O S COc1ccc(cc....
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 3JQG Ki = 18 uM AX6 C12 H14 N4 O S COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AX6 1 1
2 AX5 0.607843 0.818182
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 : 3JQG; Ligand: NAP; Similar sites found with APoc: 715
This union binding pocket(no: 1) in the query (biounit: 3jqg.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 3QDL FMN None
3 4BWL MN9 1.04167
4 2WPB ZZI 1.04167
5 4OM8 NAD 1.04167
6 1ZGA SAH 1.38889
7 5HXI FAD 1.38889
8 5E8J SAH 1.38889
9 3GMB FAD 1.38889
10 5HXI 5HN 1.38889
11 5E9W SAH 1.38889
12 5D4V SAH 1.49254
13 2IXB A2G 1.73611
14 6A0S NDP 1.73611
15 6A0S HSE 1.73611
16 2IXB NAD 1.73611
17 5AYV NAP 1.73611
18 5O2N FLC 1.73611
19 5OC1 FAD 1.73611
20 2QZZ EMF 1.73611
21 2QZZ NAP 1.73611
22 4DSG FAD 1.73611
23 5TWB FAD 1.74419
24 2G5C NAD 1.77936
25 3KO0 TFP 1.9802
26 3B1F NAD 2.08333
27 5F5N NAD 2.08333
28 4XB2 NDP 2.08333
29 1HYH NAD 2.08333
30 1FUR MLT 2.08333
31 2O4C NAD 2.08333
32 3E1T FAD 2.08333
33 1KYZ SAH 2.08333
34 2YVJ NAI 2.08333
35 3I6I NDP 2.08333
36 3WQQ NDP 2.08333
37 3WQQ IB3 2.08333
38 3CMC NAD 2.08333
39 1VKO NAD 2.08333
40 2CDU ADP 2.08333
41 4XB2 HSE 2.08333
42 3NYC IAR 2.08333
43 3NYC FAD 2.08333
44 5JE8 NAD 2.08333
45 4KP7 NAP 2.08333
46 2CDU FAD 2.08333
47 4KP7 1UQ 2.08333
48 2JL1 NAP 2.09059
49 2WA2 SAM 2.17391
50 5I39 FAD 2.20588
51 3VKX T3 2.29885
52 1ORR NAD 2.43056
53 2YY7 NAD 2.43056
54 4ZVV GN0 2.43056
55 4ZVV NAD 2.43056
56 1WVG APR 2.43056
57 1V6A TRE 2.43056
58 1PJS NAD 2.43056
59 9LDT NAD 2.43056
60 9LDB NAD 2.43056
61 1O6Z NAD 2.43056
62 2ZJ1 ARJ 2.43056
63 2ZJ1 NAD 2.43056
64 2Q7V FAD 2.43056
65 6CEP NAD 2.43056
66 4RF7 ARG 2.43056
67 6CEP OXM 2.43056
68 5EZ7 FAD 2.43056
69 3RNM FAD 2.43056
70 1GPE FAD 2.43056
71 1U1I NAD 2.43056
72 1PN0 FAD 2.43056
73 1PN0 IPH 2.43056
74 1GQ2 NAP 2.43056
75 4OOE FOM 2.43056
76 3OZ2 FAD 2.43056
77 6F97 FAD 2.43056
78 4OOE NDP 2.43056
79 4DPL NAP 2.43056
80 1E3I CXF 2.43056
81 4AVV GHE 2.45098
82 4AVV CD 2.45098
83 2F1K NAP 2.50896
84 2XVM SAH 2.51256
85 5Z21 NAI 2.51397
86 4D79 ATP 2.53623
87 3CBG SAH 2.58621
88 4GLL NAD 2.77778
89 1KEW NAD 2.77778
90 1KEW TYD 2.77778
91 1F8G NAD 2.77778
92 1B8U NAD 2.77778
93 1UWK URO 2.77778
94 1UWK NAD 2.77778
95 2DFV NAD 2.77778
96 4OPC FDA 2.77778
97 4OPC PGT 2.77778
98 3L9W AMP 2.77778
99 1UP7 NAD 2.77778
100 1X87 NAD 2.77778
101 1LLU NAD 2.77778
102 1H2B NAJ 2.77778
103 5H81 NAP 2.77778
104 1B8U OAA 2.77778
105 1OMO NAD 2.77778
106 3L9W GSH 2.77778
107 2Z3Y F2N 2.77778
108 4TQG NDP 2.78638
109 4C2W ANP 2.86738
110 2DC1 NAD 2.9661
111 5X68 FAD 3.06905
112 5N5D SAM 3.09735
113 3C1O NAP 3.11526
114 3A4V PYR 3.125
115 3A4V NAD 3.125
116 1GV0 NAD 3.125
117 2VHW NAI 3.125
118 1NVM NAD 3.125
119 2C7G FAD 3.125
120 1MV8 NAD 3.125
121 1H9A NAP 3.125
122 2C7G ODP 3.125
123 1BXG NAD 3.125
124 4LHD GLY 3.125
125 2IF8 ADP 3.125
126 5EOW FAD 3.125
127 1J5P NAD 3.16206
128 1I2B UPG 3.21782
129 1I2B NAD 3.21782
130 1I2B USQ 3.21782
131 1K7V NAG GAL BGC 3.22581
132 4NYT PC 3.22581
133 2VT3 ATP 3.25581
134 1SW1 PBE 3.27273
135 4CNK FAD 3.32481
136 1PL6 NAD 3.47222
137 3ICS ADP 3.47222
138 3ICT ADP 3.47222
139 5BUK FAD 3.47222
140 3H5N ATP 3.47222
141 5OCM NAP 3.47222
142 5BVA FAD 3.47222
143 1E1M FAD 3.47222
144 1E1M NAP 3.47222
145 1PL6 572 3.47222
146 5K0A FAD 3.47222
147 1CER NAD 3.47222
148 2P41 SAH 3.47222
149 1REO FAD 3.47222
150 3GGF GVD 3.47222
151 1RSG FAD 3.47222
152 1YY5 FAD 3.47222
153 5YAK FMN 3.47222
154 5OCQ CIT 3.50877
155 3EVG SAH 3.63636
156 1BXK NAD 3.81944
157 5YEC ATP 3.81944
158 1LTH NAD 3.81944
159 5NUF NAD 3.81944
160 5NUE NAD 3.81944
161 4AP3 FAD 3.81944
162 4AP3 NAP 3.81944
163 5LD5 NAD 3.81944
164 6G7N DGL 3.81944
165 1R6D NAD 3.81944
166 5X9D 80F 3.81944
167 1V59 NAD 3.81944
168 4RQU NAD 3.81944
169 1GR0 NAD 3.81944
170 1V59 FAD 3.81944
171 5J5Z FAD 3.81944
172 1R6D DAU 3.81944
173 2HQM FAD 3.81944
174 1GZ4 ATP 3.81944
175 1A99 PUT 3.81944
176 5BRT FAD 3.81944
177 5BRT CH9 3.81944
178 4MIG G3F 3.81944
179 5TS5 FAD 3.81944
180 5KZD RCJ 3.81944
181 3KYF 5GP 5GP 3.8961
182 1E6E FAD 3.90625
183 6GAS FAD 3.92749
184 1R18 SAH 3.96476
185 1P77 ATR 4.04412
186 6AR9 3L4 4.04412
187 2FR1 NDP 4.16667
188 5ZEC NAP 4.16667
189 1N7G NDP 4.16667
190 5MSO NAP 4.16667
191 1N7G GDR 4.16667
192 3VPH NAD 4.16667
193 3VPH OXM 4.16667
194 6BII NAP 4.16667
195 5KKA 6V0 4.16667
196 3T31 FAD 4.16667
197 3T31 DCQ 4.16667
198 3KB6 NAD 4.16667
199 2B5W NAP 4.16667
200 6C4N NAP 4.16667
201 5Z20 NAI 4.16667
202 3FPZ AHZ 4.16667
203 5U5G NAP 4.16667
204 2RAB FAD 4.16667
205 2RAB NAD 4.16667
206 1TE2 PGA 4.16667
207 5A04 BGC 4.16667
208 5A04 NDP 4.16667
209 1SC6 NAD 4.16667
210 1GET NAP 4.16667
211 4M52 FAD 4.16667
212 1GET FAD 4.16667
213 2FWP ICR 4.37158
214 4PIV NDP 4.39394
215 5A1T NAI 4.51389
216 3ABI NAD 4.51389
217 5A1T OXM 4.51389
218 2GZ3 NAP 4.51389
219 2C5A NAD 4.51389
220 2C5A GDC 4.51389
221 3TTM PUT 4.51389
222 4L8V NAP 4.51389
223 6AIN FAD 4.51389
224 1SAY PYR 4.51389
225 1WDK NAD 4.51389
226 4TXI FAD 4.51389
227 5ZI2 NAD 4.51389
228 3NKS FAD 4.51389
229 2BRY FAD 4.51389
230 1LDM NAD 4.51389
231 5ZI2 ADP 4.51389
232 4RSL FAD 4.51389
233 4Y9D NAI 4.51389
234 3X01 AMP 4.51389
235 3O7W SAM 4.51389
236 5VN0 FAD 4.51389
237 1JNR FAD 4.66667
238 4PVD NDP 4.86111
239 5OJL TXP 4.86111
240 3V1Y NAD 4.86111
241 3LZW NAP 4.86111
242 3LZW FAD 4.86111
243 3NJ4 AFX 4.86111
244 1HKU NAD 4.86111
245 3NJ4 NAD 4.86111
246 1J0X NAD 4.86111
247 1MUU NAD 4.86111
248 2JB2 PHE 4.86111
249 2JB2 FAD 4.86111
250 3TTN SPD 4.86111
251 3RFV NAI 4.86891
252 3RFV 15L 4.86891
253 1H82 GZZ 4.87288
254 1H82 FAD 4.87288
255 3QX9 ATP 5.07246
256 5K4W NAI 5.20833
257 5K4W THR 5.20833
258 5AOV NAP 5.20833
259 4PLG NAI 5.20833
260 4PLG OXM 5.20833
261 2B4R NAD 5.20833
262 1YQZ FAD 5.20833
263 3LAD FAD 5.20833
264 5JCA FAD 5.20833
265 5LXB 7A9 5.20833
266 2B4R AES 5.20833
267 5JCA NDP 5.20833
268 5IN4 6CK 5.21978
269 5IN4 GDP 5.21978
270 5IN4 NAP 5.21978
271 2YG3 FAD 5.29801
272 5L95 AMP 5.37634
273 3WV8 ATP 5.50459
274 3KO8 NAD 5.55556
275 5JAQ NAI 5.55556
276 1GUZ NAD 5.55556
277 1UDB UFG 5.55556
278 1UDB NAD 5.55556
279 5KOX RFP 5.55556
280 5KOX FAD 5.55556
281 1DKU AP2 5.55556
282 5WGR FAD 5.55556
283 2QA1 FAD 5.55556
284 1BW9 NAD 5.55556
285 2IVD FAD 5.55556
286 1C1X NAD 5.55556
287 6F7L FAD 5.55556
288 5M90 JIF 5.55556
289 1X7D ORN 5.55556
290 3G5S FAD 5.55556
291 1X7D NAD 5.55556
292 5U8U FAD 5.55556
293 2IID FAD 5.55556
294 2IID PHE 5.55556
295 1RYI FAD 5.55556
296 2I3G NAP 5.55556
297 1RYI GOA 5.55556
298 1L7E NAI 5.55556
299 1RM4 NDP 5.63798
300 4CJX NAP 5.64263
301 4KOA NDP 5.70571
302 1LSS NAD 5.71429
303 1XHC FAD 5.72207
304 2BKA NDP 5.78512
305 4XQC 13D 5.89474
306 4XQC NAD 5.89474
307 1RKX NAD 5.90278
308 4HXY NDP 5.90278
309 2V6G NAP 5.90278
310 2C29 NAP 5.90278
311 2C29 DQH 5.90278
312 1YKJ FAD 5.90278
313 1YKJ PHB 5.90278
314 2CVQ NDP 5.90278
315 1RM0 D6P 5.90278
316 3H9E NAD 5.90278
317 1RM0 NAI 5.90278
318 5HSA FAS 5.90278
319 1V8B NAD 5.90278
320 2RGJ FAD 5.90278
321 2QRK AMP 5.90278
322 1WP4 NDP 5.90278
323 3G2O SAM 6.02007
324 3FSY SCA 6.0241
325 2JHF NAD 6.14973
326 3LU1 NAD 6.25
327 5MLR NAP 6.25
328 5MLR GRQ 6.25
329 4ZGS NAD 6.25
330 1SB8 NAD 6.25
331 1SB8 UD2 6.25
332 1X14 NAD 6.25
333 3OND NAD 6.25
334 3OND ADN 6.25
335 3O9Z AKG 6.25
336 6FHO FAD 6.25
337 4PLT NAI 6.25
338 3O9Z NAD 6.25
339 4PLT OXM 6.25
340 2DKH FAD 6.25
341 6C4T NA7 6.25
342 2DKH 3HB 6.25
343 5T9E NAP 6.25
344 1PZG A3D 6.25
345 4D04 FAD 6.25
346 4D04 NAP 6.25
347 5G3U FDA 6.25
348 5G3U ITW 6.25
349 1Q0H NDP 6.25
350 1Q0H FOM 6.25
351 4IV9 FAD 6.25
352 3OJO NAD 6.25
353 5N0J FAD 6.25
354 1ZQ9 SAM 6.31579
355 5CAE COA 6.38978
356 5CAE SIN 6.38978
357 3JWH SAH 6.45161
358 3AB1 FAD 6.59722
359 3AXB PRO 6.59722
360 3AXB FAD 6.59722
361 1JQ3 AAT 6.59722
362 1GTE FAD 6.59722
363 1EZ4 NAD 6.59722
364 5GSN NAP 6.59722
365 5GSN FAD 6.59722
366 2AJH MET 6.63265
367 5T9F TYR 6.64207
368 5T9F NAP 6.64207
369 3HVJ 705 6.78733
370 1KYQ NAD 6.93431
371 4ZRN NAD 6.94444
372 4ZRN UPG 6.94444
373 1RPN NDP 6.94444
374 2PK3 A2R 6.94444
375 1T26 GBD 6.94444
376 1T26 NAI 6.94444
377 3UOY NAP 6.94444
378 3UOY FAD 6.94444
379 2A92 NAI 6.94444
380 5MIT FAD 6.94444
381 5MIT NAP 6.94444
382 5M67 3D1 6.94444
383 5M67 NAD 6.94444
384 5M67 ADE 6.94444
385 1LSH PLD 6.94444
386 5ERG SAM 6.94444
387 2FZW NAD 6.94444
388 1U3U BNF 6.94444
389 1U3U NAD 6.94444
390 2DT5 NAD 7.109
391 2DBZ NAP 7.18563
392 2HJR APR 7.29167
393 1LDN NAD 7.29167
394 5XNC MTA 7.29167
395 1UXG FUM 7.29167
396 1UXG NAD 7.29167
397 5YB7 FAD 7.29167
398 5YB7 ORN 7.29167
399 5KVS NAP 7.29167
400 5XVH NAP 7.29167
401 4JNA FAD 7.29167
402 3S5W FAD 7.29167
403 4MOP 2H5 7.29167
404 1KJ8 GAR 7.29167
405 4JK3 NAD 7.33591
406 4J4H 1J1 7.33591
407 4J4H NAI 7.33591
408 1TZD ADP 7.63636
409 4J1Q NDP 7.63889
410 4EUE NAI 7.63889
411 1EBF NAD 7.63889
412 5UR0 NAD 7.63889
413 6A3J NAI 7.63889
414 6A3J SOE 7.63889
415 4U7W NDP 7.98611
416 1D7O TCL 7.98611
417 1D7O NAD 7.98611
418 5XWV NDP 7.98611
419 5XWV 8H6 7.98611
420 5DF1 NAP 7.98611
421 5DF1 58X 7.98611
422 5MZI FYK 7.98611
423 3BAZ NAP 7.98611
424 5MZI FAD 7.98611
425 5Y77 FAD 7.98611
426 5KMS NAD 7.98611
427 5ODQ FAD 8.15217
428 3GCZ SAM 8.15603
429 2D2I NAP 8.1579
430 4XUC SAM 8.25688
431 4XUC 43G 8.25688
432 3KLJ FAD 8.31169
433 1Z45 NAD 8.33333
434 1GY8 NAD 8.33333
435 1EQ2 NAP 8.33333
436 5BJX NAD 8.33333
437 5BJX UDP 8.33333
438 1U8X NAD 8.33333
439 1CF2 NAP 8.33333
440 4NTC FAD 8.33333
441 1SOW NAD 8.53659
442 1DCP HBI 8.65385
443 6BWL NAD 8.68056
444 1RJW ETF 8.68056
445 1V35 NAI 8.68056
446 2PV7 NAD 8.68056
447 1DQN IMU 8.69565
448 1EK6 UPG 9.02778
449 1EK6 NAI 9.02778
450 2UYQ SAM 9.02778
451 3OA2 NAD 9.02778
452 5JY6 NAD 9.02778
453 3B1J NAD 9.14454
454 3B20 NAD 9.14454
455 6DNT NAD 9.375
456 4MDH NAD 9.375
457 5MDH NAD 9.375
458 4GKV NAD 9.375
459 1E5Q NDP 9.375
460 5TOW NAI 9.375
461 5TOW ADN 9.375
462 3H8V ATP 9.375
463 4E13 NAD 9.54064
464 1VM6 NAD 9.64912
465 2GN4 UD1 9.72222
466 2GN4 NDP 9.72222
467 5N6C NAD 9.72222
468 6GAR FAD 9.72222
469 3CIF NAD 9.72222
470 3CIF G3H 9.72222
471 4YRY FAD 9.72222
472 2BMB PMM 9.72222
473 3ORF NAD 9.96016
474 2GAG NAD 10
475 5J60 FAD 10.0694
476 1TI7 NAP 10.0694
477 2VUT NAD 10.0694
478 5ZZ6 NAD 10.0962
479 5ZZ6 ADP 10.0962
480 5X2N ALA 10.1382
481 1A5Z NAD 10.3448
482 3AD8 NAD 10.3448
483 4X9M FAD 10.4167
484 5J32 IPM 10.4167
485 3EJ0 11X 10.7143
486 4R1S NAP 10.7639
487 6EL3 NAP 10.7639
488 4YSX FAD 10.8974
489 2Q1S NAI 11.1111
490 3GFB NAD 11.1111
491 1FP1 SAH 11.1111
492 5UAV TFB 11.1111
493 5UAV NDP 11.1111
494 5GT9 NAP 11.4068
495 5Y1G NAD 11.4583
496 5Y1G AKB 11.4583
497 4G5H NAP 11.4583
498 4G5H UD7 11.4583
499 2IZ1 ATR 11.4583
500 6AA8 NAD 11.4583
501 5TUF FAD 11.4583
502 5TUF TDC 11.4583
503 1Y1P NMN AMP PO4 11.8056
504 3A06 NDP 11.8056
505 2PZM NAD 11.8056
506 2PZM UDP 11.8056
507 3A06 FOM 11.8056
508 1GAD NAD 11.8056
509 1V47 ADX 11.8056
510 4E5N NAD 11.8056
511 3WMX NAD 12.1528
512 2EXX NAP 12.1528
513 4K5S PM0 12.1528
514 4K5S FAD 12.1528
515 3AYI HCI 12.1528
516 3AYI FAD 12.1528
517 1OC2 NAD 12.3563
518 1OC2 TDX 12.3563
519 2Q1W NAD 12.5
520 2GSD NAD 12.5
521 4JDR FAD 12.8472
522 4Z0H NAD 12.8472
523 4EIP FAD 12.8472
524 2X6T NAP 13.1944
525 2HK9 ATR 13.1944
526 6C4M NAP 13.1944
527 5DN9 NAD 13.1944
528 1E7S NAP 13.5417
529 2Y6Q I7T 13.5417
530 2NAD NAD 13.5417
531 1DLJ UGA 13.5417
532 1DLJ NAI 13.5417
533 2Y6Q FAD 13.5417
534 4D3F NAP 13.8889
535 1WMA AB3 13.8889
536 1WMA NDP 13.8889
537 1DSS NAD 13.8889
538 2HMT NAI 13.8889
539 2VYN NAD 13.8889
540 4XYB NDP 14.2361
541 1HDR NAD 14.3443
542 5Z75 NAD 14.5833
543 3LTW HLZ 14.5833
544 3O26 NDP 14.9306
545 2OOR NAD 14.9425
546 3CH6 NAP 15.035
547 3CH6 311 15.035
548 4K26 NDP 15.2174
549 4K26 SFF 15.2174
550 5L53 NAP 15.2778
551 1VL0 NAI 15.2778
552 5L4S NAP 15.2778
553 5L4S 6KX 15.2778
554 5WP5 SAH 15.2778
555 3QV1 NAD 15.8537
556 5O98 NAP 17.0139
557 4O1M NAD 17.0139
558 2F5Z FAD 17.1875
559 5L4L NAP 17.7083
560 1GZ6 NAI 17.7083
561 5L4L 7OX 17.7083
562 2FKA BEF 17.8295
563 1SNY NAP 17.9775
564 2JJQ SAH 18.0556
565 5TCI MLI 18.4028
566 4J36 FAD 18.75
567 4J36 1HR 18.75
568 2VTD LKM 19.0972
569 5OOH 9ZZ 19.4175
570 5OOH NAP 19.4175
571 3GGO NAI 19.4444
572 3GGO ENO 19.4444
573 1FK8 NAD 19.4553
574 4ZU3 4SD 20.7048
575 3KIF GDL 20.7547
576 2DKN NAI 20.7843
577 5WQP NAP 20.9402
578 5WQP NCA 20.9402
579 4YAC NAI 21.2121
580 5G4L NDP 21.3287
581 5I7S NAD 21.3768
582 5I7S E9P 21.3768
583 1XSE NDP 21.6949
584 5EES NAP 21.8623
585 2Q46 NAP 25.6917
586 1A27 NAP 26.7361
587 3HB5 NAP 26.7361
588 4YAG NAI 27.4306
589 1N5D NDP 27.7778
590 4Q9N NAI 28.1879
591 5TC4 NAD 28.4722
592 1ZBQ NAD 29.5139
593 4J7U YTZ 29.8611
594 4J7U NAP 29.8611
595 3RJ5 NAD 31.4961
596 2BD0 NAP 31.9672
597 1OAA OAA 32.0463
598 3TN7 NJP 35.0195
599 2GDZ NAD 35.9551
600 1Z6Z NAP 36.5248
601 1W8D NAP 37.7483
602 1W73 NAP 37.7483
603 4FC7 COA 38.6282
604 4FC7 NAP 38.6282
605 4D42 W0I 39.0071
606 4D42 NAP 39.0071
607 1W6U NAP 39.0728
608 2BGM NAJ 39.2086
609 2PD4 NAD 39.6364
610 2PD4 DCN 39.6364
611 3ZV6 NAD 39.8577
612 3ZV6 4HB 39.8577
613 3V1U NAD 39.9306
614 4OSP NAP 40.3042
615 3OIG NAD 40.6015
616 5EJ2 NAD 40.625
617 4O0L NDP 40.7273
618 3GEG NAD 41.2955
619 5GWT NAD 41.3194
620 5GWT SIN 41.3194
621 1BDB NAD 41.5162
622 1JA9 NDP 41.6058
623 1NNU NAD 41.6667
624 1NNU TCT 41.6667
625 3WXB NDP 41.9355
626 1U7T TDT 42.1456
627 1U7T NAD 42.1456
628 1E3W NAD 42.1456
629 3RKR NAP 42.3664
630 5YSS NAD 42.5781
631 6F9Q NAD 42.6471
632 1E6W NAD 42.6923
633 1YXM ADE 42.7083
634 5Z2L NDP 42.8571
635 1QG6 NAD 42.9119
636 1QG6 TCL 42.9119
637 1IY8 NAD 43.0712
638 4OHU 2TK 43.2526
639 4OHU NAD 43.2526
640 5CG1 NAD BBN 43.4028
641 1NFQ NAI 43.4615
642 2Q2V NAD 43.5294
643 2WYV NAD 43.6782
644 1HDC CBO 43.7008
645 2JAH NDP 43.7247
646 4KWI NAP 43.7262
647 4KWI 1TJ 43.7262
648 4ITU NAI 43.8662
649 4ITU 1HS 43.8662
650 3OJF NDP 43.9689
651 3OJF IMJ 43.9689
652 2JAP NDP 44.1296
653 1UZN NAP 44.1296
654 1G0N PHH 44.1696
655 1G0N NDP 44.1696
656 1X1T NAD 44.2308
657 3ICC NAP 44.3137
658 3VZS NAP 44.358
659 3VZS CAA 44.358
660 3QWI NAP 44.4444
661 3QWI CUE 44.4444
662 3A28 NAD 44.5736
663 5OVL NAP 44.7917
664 4FN4 NAD 44.8819
665 5OJI NAP 45
666 5OJI ISN 45
667 1AE1 NAP 45.0549
668 5O42 9JW 45.2555
669 5O42 BGC 45.2555
670 5O42 NAD 45.2555
671 5B4T NAD 45.3846
672 5B4T 3HR 45.3846
673 2ZAT NAP 45.3846
674 5EPO NAP 45.4198
675 4ZA2 NAD 45.4545
676 1XG5 NAP 45.5197
677 4RF2 NAP 45.5882
678 5WUW NAP 45.6446
679 5OVK NDP 45.7031
680 2DTX BMA 45.8333
681 2RH4 EMO 45.8484
682 6CI9 NAP 45.9459
683 3AFN NAP 46.124
684 1ZEM NAD 46.1832
685 3NUG NAD 46.5587
686 1UAY ADN 46.6942
687 5T2U NAP 46.7742
688 1VL8 NAP 46.8165
689 3O03 NAP 46.875
690 2EWM NAD 46.988
691 4URF NAD 47.1774
692 3AY6 NAI 47.2119
693 3AY6 BGC 47.2119
694 1O5I NAD 47.3896
695 1ZK4 NAP 47.4104
696 1ZK4 AC0 47.4104
697 1H5Q NAP 47.5472
698 2CFC NAD 47.6
699 2WSB NAD 47.6378
700 2AE2 NAP 47.6923
701 2AE2 PTO 47.6923
702 1XKQ NDP 47.8571
703 5FFF NAP 47.8599
704 5FFF 5XC 47.8599
705 2B4Q NAP 48.1884
706 1PR9 NAP 48.3607
707 3D3W NAP 48.3607
708 3U4C NDP 48.3986
709 4NBW NAD 48.6381
710 4QED NAP 48.7903
711 3OID NDP 48.8372
712 4NBT NAD 49.1667
713 2AG5 NAD 49.187
714 1GEE NAD 49.4253
715 5FEU NAP 49.6528
716 4NBU NAI 50
Pocket No.: 2; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found with APoc: 53
This union binding pocket(no: 2) in the query (biounit: 3jqg.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2B8T THM 1.34529
2 2AHR NAP 1.5444
3 1UU6 BGC BGC BGC BGC 2.23214
4 1GPE FAD 2.43056
5 2VVM FAD 2.43056
6 2VVL FAD 2.43056
7 1JQD SAH 2.43056
8 2WTX UDP 2.43056
9 2WTX VDO 2.43056
10 4D9C PMP 2.43056
11 6FRN FMN 2.77778
12 4O4K 2PK 2.77778
13 1J0D 5PA 2.93255
14 2ORV 4TA 2.99145
15 1JS3 PLP 142 3.125
16 3H5N ATP 3.47222
17 4WQM FAD 3.47222
18 5FUW QBT 3.84615
19 5FUW THM 3.84615
20 1N7G NDP 4.16667
21 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 4.16667
22 1W4R TTP 4.61538
23 2JB2 PHE 4.86111
24 2JB2 FAD 4.86111
25 4PVD NDP 4.86111
26 2IVD FAD 5.55556
27 6F7L FAD 5.55556
28 3TG5 SAH 5.55556
29 4DQL FAD 5.59796
30 3DR4 G4M 6.25
31 6HTO 5AD 7.63889
32 6HTO MET 7.63889
33 3VPC ADP 7.63889
34 1Q0S SAH 7.72201
35 4U7W NDP 7.98611
36 5BJX NAD 8.33333
37 5BJX UDP 8.33333
38 1YS4 NAP 10.0694
39 1M7Y PPG 10.4167
40 2Q1W NAD 12.5
41 4UXH T5A 20.6522
42 1XSE NDP 21.6949
43 4Q9N NAI 28.1879
44 3ZV6 4HB 39.8577
45 5GWT SIN 41.3194
46 4KWI 1TJ 43.7262
47 4KWI NAP 43.7262
48 6CI9 NAP 45.9459
49 2EWM NAD 46.988
50 1ZK4 NAP 47.4104
51 1ZK4 AC0 47.4104
52 2AE2 PTO 47.6923
53 5FFF NAP 47.8599
Pocket No.: 3; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 3jqg.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4UYE 9F9 None
2 4L2I NAD 2.43056
3 4L2I FAD 2.43056
4 1KRH FAD 2.43056
5 3MAX LLX 2.77778
6 1VYP TNF 3.81944
7 5JFS 6K0 4.16667
8 3APT FAD 4.51389
9 4EN4 GT0 6.25
10 6FYZ EBE 6.25
11 5XWV 8H6 7.98611
12 2OZ5 7XY 8.33333
13 1V9A SAH 8.78661
14 2TPS TPS 13.2159
Pocket No.: 4; Query (leader) PDB : 3JQG; Ligand: NAP; Similar sites found with APoc: 28
This union binding pocket(no: 4) in the query (biounit: 3jqg.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1SL6 GAL NDG FUC 1.08696
2 6FLZ MMA 2.08333
3 3A4T SFG 2.18978
4 1XCL SAH 2.55319
5 3MB5 SAM 2.7451
6 3LXI CAM 2.77778
7 4DFU QUE 3.125
8 2JHP SAH 3.125
9 3L4S 3PG 3.125
10 3L4S NAD 3.125
11 4Z4P SAH 3.61446
12 2PT9 2MH 3.81944
13 3DUW SAH 4.03587
14 2XYQ SAH 4.51389
15 1EJ0 SAM 5
16 1TL2 NDG 5.08475
17 5V6F MAN BMA MAN 5.7971
18 4LJ9 ACP 5.90278
19 4WNP 3RJ 5.92335
20 1L7N AF3 6.63507
21 3A16 PXO 7.98611
22 5ME4 HP4 8.75912
23 4CJN QNZ 9.02778
24 3TY3 GGG 9.375
25 2W8Q SIN 12.5
26 1FGX U5P 14.5833
27 5O4J 9KH 14.9635
28 5O4J SAH 14.9635
Pocket No.: 5; Query (leader) PDB : 3JQG; Ligand: NAP; Similar sites found with APoc: 61
This union binding pocket(no: 5) in the query (biounit: 3jqg.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAD NAD 1.73611
2 4AGS GSH 2.08333
3 3K7M FAD 2.08333
4 5YU3 NAD 2.08333
5 5YU3 PRO 2.08333
6 2YVF FAD 2.08333
7 2YVF NAD 2.08333
8 3WLE NAD 2.08333
9 6F3M NAD 2.08333
10 1PS9 FAD 2.43056
11 2VVL FAD 2.43056
12 2VVM FAD 2.43056
13 3CGD NAD 2.43056
14 3CGD COA 2.43056
15 3CGD FAD 2.43056
16 3W9F I3P 2.69231
17 3CTY FAD 2.77778
18 2E5V FAD 3.47222
19 5FJN FAD 3.47222
20 5FJN BE2 3.47222
21 3E3U NVC 3.5533
22 4ZCC FAD 3.81944
23 4ZCC NAI 3.81944
24 5JCM NAD 3.81944
25 5JCM ISD 3.81944
26 5JCM FAD 3.81944
27 3UCL NAP 3.81944
28 3SQP FAD 4.16667
29 3QVP FAD 4.16667
30 2A8X FAD 4.16667
31 1MO9 FAD 4.51389
32 5X20 NAD 4.51389
33 1FUT 2GP 4.71698
34 4BV6 FAD 4.86111
35 1QO8 FAD 4.86111
36 3X0V FAD 4.86111
37 4BG4 ARG 5.20833
38 2XVE FAD 5.90278
39 4YMH SAH 5.90278
40 4FWE FAD 5.90452
41 4WOE 3S5 6.25
42 1D4D FAD 6.25
43 4GUT FAD 6.45161
44 4GUS FAD 6.45161
45 1DJN ADP 6.59722
46 3TWO NDP 6.94444
47 4B63 FAD 7.29167
48 4B63 NAP 7.29167
49 4B63 ORN 7.29167
50 2CUL FAD 7.32759
51 2GKS ADP 7.63889
52 4P83 U5P 7.69231
53 4NEC SAH 7.95455
54 1RP0 AHZ 8.68056
55 1D1T NAD 8.68056
56 4REP FAD 9.02778
57 4YRY NAD 9.72222
58 2R4J FAD 11.1111
59 2R4J 13P 11.1111
60 1HYE NAP 12.5
61 3LKZ SFG 12.8472
Pocket No.: 6; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found with APoc: 24
This union binding pocket(no: 6) in the query (biounit: 3jqg.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5L83 ASP TRP GLU ILE VAL None
2 1TMX BEZ 1.73611
3 1T90 NAD 1.73611
4 2R14 TXD 2.43056
5 4D79 ATP 2.53623
6 1DQX BMP 2.99625
7 1EIX BMQ 3.67347
8 1VYP FMN 3.81944
9 3R96 ACO 4.25532
10 3R96 AMP 4.25532
11 1TKK ALA GLU 4.86111
12 4G6I RS3 5.20833
13 5L13 6ZE 5.20833
14 4RDI ATP 6.59722
15 3GRU AMP 7.63889
16 3GDH MGP 7.88382
17 2PXX SAH 9.30233
18 4IO2 GLU 12.0968
19 2JDC CAO 12.3288
20 1M5B BN1 18.6312
21 4WB7 ATP 30
22 2PD4 DCN 39.6364
23 2PD4 NAD 39.6364
24 1U7T TDT 42.1456
Pocket No.: 7; Query (leader) PDB : 3JQG; Ligand: NAP; Similar sites found with APoc: 17
This union binding pocket(no: 7) in the query (biounit: 3jqg.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1NYT NAP 1.47601
2 2EV9 NAP 2.6616
3 2EV9 SKM 2.6616
4 1TDF NAP 3.81944
5 1MO9 KPC 4.51389
6 1ZK7 FAD 4.86111
7 5T85 44G 5.11628
8 3HQ9 OXL 5.20833
9 2ZXI FAD 6.94444
10 4BJZ FAD 8.68056
11 4BJZ P3A 8.68056
12 3P13 RIP 9.72222
13 4M1U A2G MBG 11.4286
14 2HK9 NAP 13.1944
15 1FMB HYB 15.3846
16 1MFI FHC 15.7895
17 4URX HXY 33.5135
Pocket No.: 8; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found with APoc: 17
This union binding pocket(no: 8) in the query (biounit: 3jqg.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2YVF FAD 2.08333
2 2YVF NAD 2.08333
3 4CZG QH3 3.125
4 4CZG ADP 3.125
5 1RSG FAD 3.47222
6 2XCG XCG 3.47222
7 1NV8 MEQ 3.87324
8 1XL8 OCB 5.55556
9 4FWE FAD 5.90452
10 4GUS FAD 6.45161
11 4HSU FAD 6.45161
12 4GUT FAD 6.45161
13 2E5A LAQ 7.63889
14 5XWV NDP 7.98611
15 1KBJ FMN 13.8889
16 1OAA OAA 32.0463
17 3ZV6 NAD 39.8577
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