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Receptor
PDB id Resolution Class Description Source Keywords
4CM4 1.81 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND I NHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4NR B:1270;
A:1270;
D:1270;
C:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.48 uM
243.24 C12 H10 F N5 c1cc(...
ACT B:1271;
B:1272;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAP C:1269;
B:1269;
D:1269;
A:1269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
GOL A:1271;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CM4 1.81 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND I NHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CM4 Ki = 0.48 uM 4NR C12 H10 F N5 c1cc(ccc1c....
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 4CM4 Ki = 0.48 uM 4NR C12 H10 F N5 c1cc(ccc1c....
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 4CM4 Ki = 0.48 uM 4NR C12 H10 F N5 c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4NR 1 1
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 : 4CM4; Ligand: NAP; Similar sites found with APoc: 754
This union binding pocket(no: 1) in the query (biounit: 4cm4.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 3QDL FMN None
3 2WPB ZZI 1.04167
4 4BWL MN9 1.04167
5 5TWB FAD 1.04167
6 1SL6 GAL NDG FUC 1.08696
7 4XUC SAM 1.37615
8 4XUC 43G 1.37615
9 1ZGA SAH 1.38889
10 2IXB A2G 1.38889
11 5E8J SAH 1.38889
12 2IXB NAD 1.38889
13 5E9W SAH 1.38889
14 1NYT NAP 1.47601
15 5D4V SAH 1.49254
16 6A0S NDP 1.73611
17 6A0S HSE 1.73611
18 5AYV NAP 1.73611
19 5OC1 FAD 1.73611
20 3HAD NAD 1.73611
21 1YJQ NAP 1.73611
22 2G5C NAD 1.77936
23 3KO0 TFP 1.9802
24 3B1F NAD 2.08333
25 5F5N NAD 2.08333
26 4XB2 NDP 2.08333
27 3E1T FAD 2.08333
28 3T31 DCQ 2.08333
29 3T31 FAD 2.08333
30 2YVJ NAI 2.08333
31 3I6I NDP 2.08333
32 1KYZ SAH 2.08333
33 1HYH NAD 2.08333
34 1FUR MLT 2.08333
35 3WQQ IB3 2.08333
36 3WQQ NDP 2.08333
37 3CMC NAD 2.08333
38 2CDU ADP 2.08333
39 1VKO NAD 2.08333
40 4XB2 HSE 2.08333
41 2O4C NAD 2.08333
42 2CDU FAD 2.08333
43 3NYC IAR 2.08333
44 3NYC FAD 2.08333
45 4KP7 NAP 2.08333
46 5JE8 NAD 2.08333
47 4KP7 1UQ 2.08333
48 3WLE NAD 2.08333
49 3K7M FAD 2.08333
50 6F3N ADN 2.08333
51 6F3M NAD 2.08333
52 6F3N NAD 2.08333
53 2JL1 NAP 2.09059
54 5I39 FAD 2.20588
55 3HVJ 705 2.26244
56 3VKX T3 2.29885
57 2YY7 NAD 2.43056
58 4ZVV GN0 2.43056
59 1WVG APR 2.43056
60 4ZVV NAD 2.43056
61 1V6A TRE 2.43056
62 1PJS NAD 2.43056
63 9LDT NAD 2.43056
64 9LDB NAD 2.43056
65 1O6Z NAD 2.43056
66 2ZJ1 ARJ 2.43056
67 2ZJ1 NAD 2.43056
68 6CEP NAD 2.43056
69 2Q7V FAD 2.43056
70 6CEP OXM 2.43056
71 4RF7 ARG 2.43056
72 3RNM FAD 2.43056
73 5EZ7 FAD 2.43056
74 1GPE FAD 2.43056
75 5CAE COA 2.43056
76 5HXI FAD 2.43056
77 1U1I NAD 2.43056
78 1PN0 FAD 2.43056
79 5HXI 5HN 2.43056
80 5CAE SIN 2.43056
81 3GMB FAD 2.43056
82 3OZ2 FAD 2.43056
83 4OOE FOM 2.43056
84 6F97 FAD 2.43056
85 1PN0 IPH 2.43056
86 4DPL NAP 2.43056
87 4OOE NDP 2.43056
88 2VVL FAD 2.43056
89 1E3I CXF 2.43056
90 3B20 NAD 2.43056
91 3CGB FAD 2.43056
92 3CGD COA 2.43056
93 3CGD NAD 2.43056
94 3B1J NAD 2.43056
95 1GQ2 NAP 2.43056
96 4AVV GHE 2.45098
97 4AVV CD 2.45098
98 2F1K NAP 2.50896
99 5Z21 NAI 2.51397
100 4D79 ATP 2.53623
101 3CBG SAH 2.58621
102 2EV9 NAP 2.6616
103 2EV9 SKM 2.6616
104 3W9F I3P 2.69231
105 4GLL NAD 2.77778
106 1KEW NAD 2.77778
107 1KEW TYD 2.77778
108 1F8G NAD 2.77778
109 1UWK URO 2.77778
110 1UWK NAD 2.77778
111 4OPC FDA 2.77778
112 4OPC PGT 2.77778
113 2DFV NAD 2.77778
114 1UP7 NAD 2.77778
115 1X87 NAD 2.77778
116 5H81 NAP 2.77778
117 1LLU NAD 2.77778
118 1H2B NAJ 2.77778
119 3L9W AMP 2.77778
120 2Z3Y F2N 2.77778
121 1OMO NAD 2.77778
122 3CTY FAD 2.77778
123 3L9W GSH 2.77778
124 4TQG NDP 2.78638
125 4C2W ANP 2.86738
126 2DC1 NAD 2.9661
127 5X68 FAD 3.06905
128 5N5D SAM 3.09735
129 5ZW3 SAH 3.11111
130 3C1O NAP 3.11526
131 3A4V PYR 3.125
132 3A4V NAD 3.125
133 2VHW NAI 3.125
134 1MV8 NAD 3.125
135 4LHD GLY 3.125
136 2C7G FAD 3.125
137 2C7G ODP 3.125
138 1H9A NAP 3.125
139 1BXG NAD 3.125
140 4DFU QUE 3.125
141 1NVM NAD 3.125
142 2IF8 ADP 3.125
143 1J5P NAD 3.16206
144 1I2B NAD 3.21782
145 1I2B UPG 3.21782
146 1I2B USQ 3.21782
147 2VT3 ATP 3.25581
148 1SW1 PBE 3.27273
149 4CNK FAD 3.32481
150 1PL6 NAD 3.47222
151 3ICS ADP 3.47222
152 3ICT ADP 3.47222
153 5BUK FAD 3.47222
154 5BVA FAD 3.47222
155 5OCM NAP 3.47222
156 1E1M NAP 3.47222
157 1E1M FAD 3.47222
158 1PL6 572 3.47222
159 3H5N ATP 3.47222
160 2P41 SAH 3.47222
161 5K0A FAD 3.47222
162 1REO FAD 3.47222
163 1CER NAD 3.47222
164 1RSG FAD 3.47222
165 1YY5 FAD 3.47222
166 5YAK FMN 3.47222
167 2E5V FAD 3.47222
168 5FJN BE2 3.47222
169 5FJN FAD 3.47222
170 5OCQ CIT 3.50877
171 3EVG SAH 3.63636
172 1BXK NAD 3.81944
173 5YEC ATP 3.81944
174 1LTH NAD 3.81944
175 5NUF NAD 3.81944
176 4AP3 NAP 3.81944
177 4AP3 FAD 3.81944
178 5NUE NAD 3.81944
179 6G7N DGL 3.81944
180 5LD5 NAD 3.81944
181 4RQU NAD 3.81944
182 1V59 NAD 3.81944
183 1R6D NAD 3.81944
184 1GR0 NAD 3.81944
185 4OM8 NAD 3.81944
186 5X9D 80F 3.81944
187 1V59 FAD 3.81944
188 5J5Z FAD 3.81944
189 1R6D DAU 3.81944
190 5BRT FAD 3.81944
191 5BRT CH9 3.81944
192 2HQM FAD 3.81944
193 4MIG G3F 3.81944
194 1A99 PUT 3.81944
195 5TS5 FAD 3.81944
196 1GZ4 ATP 3.81944
197 5KZD RCJ 3.81944
198 4ZCC FAD 3.81944
199 4ZCC NAI 3.81944
200 1TDF NAP 3.81944
201 1E6E FAD 3.90625
202 6GAS FAD 3.92749
203 1R18 SAH 3.96476
204 3DUW SAH 4.03587
205 1P77 ATR 4.04412
206 5ZEC NAP 4.16667
207 5MSO NAP 4.16667
208 1N7G NDP 4.16667
209 2FR1 NDP 4.16667
210 1N7G GDR 4.16667
211 3VPH NAD 4.16667
212 3VPH OXM 4.16667
213 5KKA 6V0 4.16667
214 6BII NAP 4.16667
215 3KB6 NAD 4.16667
216 2B5W NAP 4.16667
217 6C4N NAP 4.16667
218 5Z20 NAI 4.16667
219 3SQP FAD 4.16667
220 3FPZ AHZ 4.16667
221 2RAB FAD 4.16667
222 2RAB NAD 4.16667
223 5U5G NAP 4.16667
224 1SC6 NAD 4.16667
225 5A04 BGC 4.16667
226 1TE2 PGA 4.16667
227 1GET NAP 4.16667
228 5A04 NDP 4.16667
229 2A8X FAD 4.16667
230 3QVP FAD 4.16667
231 1GET FAD 4.16667
232 4M52 FAD 4.16667
233 2FZW NAD 4.16667
234 2FWP ICR 4.37158
235 4PIV NDP 4.39394
236 5A1T NAI 4.51389
237 3ABI NAD 4.51389
238 5A1T OXM 4.51389
239 2GZ3 NAP 4.51389
240 3TTM PUT 4.51389
241 2C5A GDC 4.51389
242 2C5A NAD 4.51389
243 1WDK NAD 4.51389
244 4L8V NAP 4.51389
245 6AIN FAD 4.51389
246 1SAY PYR 4.51389
247 2BRY FAD 4.51389
248 3NKS FAD 4.51389
249 4TXI FAD 4.51389
250 5ZI2 NAD 4.51389
251 1LDM NAD 4.51389
252 1MO9 FAD 4.51389
253 1MO9 KPC 4.51389
254 4RSL FAD 4.51389
255 4Y9D NAI 4.51389
256 5ZI2 ADP 4.51389
257 3X01 AMP 4.51389
258 5VN0 FAD 4.51389
259 3O7W SAM 4.51389
260 1JNR FAD 4.66667
261 4PVD NDP 4.86111
262 5OJL TXP 4.86111
263 3V1Y NAD 4.86111
264 3NJ4 NAD 4.86111
265 3NJ4 AFX 4.86111
266 3LZW NAP 4.86111
267 3LZW FAD 4.86111
268 1J0X NAD 4.86111
269 1HKU NAD 4.86111
270 2JB2 FAD 4.86111
271 2JB2 PHE 4.86111
272 4BV6 FAD 4.86111
273 3TTN SPD 4.86111
274 1MUU NAD 4.86111
275 1ZK7 FAD 4.86111
276 3RFV NAI 4.86891
277 3RFV 15L 4.86891
278 1H82 FAD 4.87288
279 1H82 GZZ 4.87288
280 1WMA NDP 5.07246
281 1WMA AB3 5.07246
282 3QX9 ATP 5.07246
283 5T85 44G 5.11628
284 5K4W NAI 5.20833
285 1GV0 NAD 5.20833
286 5K4W THR 5.20833
287 5AOV NAP 5.20833
288 4PLG OXM 5.20833
289 4PLG NAI 5.20833
290 2B4R NAD 5.20833
291 5JCA FAD 5.20833
292 5JCA NDP 5.20833
293 2B4R AES 5.20833
294 1YQZ FAD 5.20833
295 3LAD FAD 5.20833
296 5JJR SAH 5.20833
297 5LXB 7A9 5.20833
298 5IN4 6CK 5.21978
299 5IN4 GDP 5.21978
300 5IN4 NAP 5.21978
301 2YG3 FAD 5.29801
302 5L95 AMP 5.37634
303 4PLT NAI 5.43807
304 4PLT OXM 5.43807
305 3WV8 ATP 5.50459
306 3KO8 NAD 5.55556
307 1GUZ NAD 5.55556
308 5JAQ NAI 5.55556
309 5KOX FAD 5.55556
310 5KOX RFP 5.55556
311 1DKU AP2 5.55556
312 5M90 JIF 5.55556
313 1UDB NAD 5.55556
314 1UDB UFG 5.55556
315 2QA1 FAD 5.55556
316 5WGR FAD 5.55556
317 6F7L FAD 5.55556
318 2IVD FAD 5.55556
319 1BW9 NAD 5.55556
320 3G5S FAD 5.55556
321 1C1X NAD 5.55556
322 2IID FAD 5.55556
323 2IID PHE 5.55556
324 1X7D ORN 5.55556
325 5U8U FAD 5.55556
326 1RYI FAD 5.55556
327 1RYI GOA 5.55556
328 2I3G NAP 5.55556
329 4W6Z 8ID 5.55556
330 1L7E NAI 5.55556
331 1X7D NAD 5.55556
332 6D6Y SAH 5.55556
333 1RM4 NDP 5.63798
334 4CJX NAP 5.64263
335 4KOA NDP 5.70571
336 1LSS NAD 5.71429
337 1XHC FAD 5.72207
338 2BKA NDP 5.78512
339 4XQC 13D 5.89474
340 4XQC NAD 5.89474
341 4HXY NDP 5.90278
342 1RKX NAD 5.90278
343 2V6G NAP 5.90278
344 2C29 NAP 5.90278
345 2C29 DQH 5.90278
346 1YKJ FAD 5.90278
347 1YKJ PHB 5.90278
348 1WP4 NDP 5.90278
349 2CVQ NDP 5.90278
350 3H9E NAD 5.90278
351 1RM0 D6P 5.90278
352 1RM0 NAI 5.90278
353 2QRK AMP 5.90278
354 2RGJ FAD 5.90278
355 1V8B NAD 5.90278
356 2XVE FAD 5.90278
357 4FWE FAD 5.90452
358 4WNP 3RJ 5.92335
359 3G2O SAM 6.02007
360 3FSY SCA 6.0241
361 2JHF NAD 6.14973
362 2WA2 SAM 6.15942
363 3LU1 NAD 6.25
364 4ZGS NAD 6.25
365 5MLR NAP 6.25
366 1SB8 NAD 6.25
367 5MLR GRQ 6.25
368 1SB8 UD2 6.25
369 1X14 NAD 6.25
370 3O9Z NAD 6.25
371 3O9Z AKG 6.25
372 3OND NAD 6.25
373 3OND ADN 6.25
374 6FHO FAD 6.25
375 2DKH FAD 6.25
376 5HSA FAS 6.25
377 2DKH 3HB 6.25
378 5G3U FDA 6.25
379 5G3U ITW 6.25
380 4D04 FAD 6.25
381 4D04 NAP 6.25
382 6C4T NA7 6.25
383 1PZG A3D 6.25
384 4IV9 FAD 6.25
385 3OJO NAD 6.25
386 1Q0H FOM 6.25
387 1Q0H NDP 6.25
388 5N0J FAD 6.25
389 1D4D FAD 6.25
390 1ZQ9 SAM 6.31579
391 3JWH SAH 6.45161
392 4GUS FAD 6.45161
393 4GUT FAD 6.45161
394 3AB1 FAD 6.59722
395 3AXB FAD 6.59722
396 3AXB PRO 6.59722
397 5GSN FAD 6.59722
398 5GSN NAP 6.59722
399 1GTE FAD 6.59722
400 1JQ3 AAT 6.59722
401 1OC2 TDX 6.59722
402 1OC2 NAD 6.59722
403 1EZ4 NAD 6.59722
404 1DJN ADP 6.59722
405 5T9F TYR 6.64207
406 5T9F NAP 6.64207
407 5T9E NAP 6.64207
408 1B8U NAD 6.68693
409 1B8U OAA 6.68693
410 1KYQ NAD 6.93431
411 4ZRN NAD 6.94444
412 1RPN NDP 6.94444
413 2HJR APR 6.94444
414 2PK3 A2R 6.94444
415 1T26 NAI 6.94444
416 1T26 GBD 6.94444
417 4ZRN UPG 6.94444
418 3UOY FAD 6.94444
419 3UOY NAP 6.94444
420 2A92 NAI 6.94444
421 5MIT NAP 6.94444
422 5MIT FAD 6.94444
423 5M67 3D1 6.94444
424 5M67 NAD 6.94444
425 5M67 ADE 6.94444
426 5ERG SAM 6.94444
427 3TWO NDP 6.94444
428 1U3U BNF 6.94444
429 1U3U NAD 6.94444
430 2ZXI FAD 6.94444
431 2DT5 NAD 7.109
432 2DBZ NAP 7.18563
433 1LDN NAD 7.29167
434 5XNC MTA 7.29167
435 5YB7 FAD 7.29167
436 5YB7 ORN 7.29167
437 1UXG NAD 7.29167
438 1UXG FUM 7.29167
439 5XVH NAP 7.29167
440 4JNA FAD 7.29167
441 5KVS NAP 7.29167
442 4MOP 2H5 7.29167
443 3S5W FAD 7.29167
444 2CUL FAD 7.32759
445 4J4H NAI 7.33591
446 4J4H 1J1 7.33591
447 4JK3 NAD 7.33591
448 1TZD ADP 7.63636
449 4J1Q NDP 7.63889
450 4EUE NAI 7.63889
451 5UR0 NAD 7.63889
452 1EBF NAD 7.63889
453 6A3J NAI 7.63889
454 6A3J SOE 7.63889
455 2GKS ADP 7.63889
456 4U7W NDP 7.98611
457 1D7O NAD 7.98611
458 1D7O TCL 7.98611
459 5XWV NDP 7.98611
460 5XWV 8H6 7.98611
461 5DF1 58X 7.98611
462 5DF1 NAP 7.98611
463 5MZI FYK 7.98611
464 5MZI FAD 7.98611
465 3BAZ NAP 7.98611
466 5Y77 FAD 7.98611
467 5KMS NAD 7.98611
468 3GCZ SAM 8.15603
469 2D2I NAP 8.1579
470 3KLJ FAD 8.31169
471 1Z45 NAD 8.33333
472 1GY8 NAD 8.33333
473 1EQ2 NAP 8.33333
474 5BJX NAD 8.33333
475 5BJX UDP 8.33333
476 1U8X NAD 8.33333
477 4NTC FAD 8.33333
478 1CF2 NAP 8.33333
479 1SOW NAD 8.53659
480 1DCP HBI 8.65385
481 6BWL NAD 8.68056
482 1RJW ETF 8.68056
483 1V35 NAI 8.68056
484 2PV7 NAD 8.68056
485 1RP0 AHZ 8.68056
486 1D1T NAD 8.68056
487 1EK6 UPG 9.02778
488 1EK6 NAI 9.02778
489 2UYQ SAM 9.02778
490 3OA2 NAD 9.02778
491 4CJN QNZ 9.02778
492 5JY6 NAD 9.02778
493 6DNT NAD 9.375
494 5MDH NAD 9.375
495 3H8V ATP 9.375
496 4MDH NAD 9.375
497 4GKV NAD 9.375
498 1E5Q NDP 9.375
499 5TOW ADN 9.375
500 5TOW NAI 9.375
501 4E13 NAD 9.54064
502 1VM6 NAD 9.64912
503 2GN4 UD1 9.72222
504 2GN4 NDP 9.72222
505 5N6C NAD 9.72222
506 6GAR FAD 9.72222
507 3CIF NAD 9.72222
508 4YRY FAD 9.72222
509 3CIF G3H 9.72222
510 4YRY NAD 9.72222
511 3ORF NAD 9.96016
512 2GAG NAD 10
513 1ORR NAD 10.0694
514 5J60 FAD 10.0694
515 1TI7 NAP 10.0694
516 2VUT NAD 10.0694
517 5ZZ6 ADP 10.0962
518 5ZZ6 NAD 10.0962
519 5X2N ALA 10.1382
520 1A5Z NAD 10.3448
521 3AD8 NAD 10.3448
522 4X9M FAD 10.4167
523 5J32 IPM 10.4167
524 3EJ0 11X 10.7143
525 4R1S NAP 10.7639
526 6EL3 NAP 10.7639
527 4YSX FAD 10.8974
528 2Q1S NAI 11.1111
529 3GFB NAD 11.1111
530 1FP1 SAH 11.1111
531 5UAV TFB 11.1111
532 5UAV NDP 11.1111
533 2R4J 13P 11.1111
534 2R4J FAD 11.1111
535 5GT9 NAP 11.4068
536 5Y1G NAD 11.4583
537 5Y1G AKB 11.4583
538 4G5H NAP 11.4583
539 4G5H UD7 11.4583
540 2IZ1 ATR 11.4583
541 6AA8 NAD 11.4583
542 5TUF FAD 11.4583
543 5TUF TDC 11.4583
544 1Y1P NMN AMP PO4 11.8056
545 3A06 NDP 11.8056
546 2PZM UDP 11.8056
547 2PZM NAD 11.8056
548 3A06 FOM 11.8056
549 4E5N NAD 11.8056
550 1GAD NAD 11.8056
551 3WMX NAD 12.1528
552 2EXX NAP 12.1528
553 4K5S PM0 12.1528
554 4K5S FAD 12.1528
555 3AYI FAD 12.1528
556 5ODQ FAD 12.1528
557 3AYI HCI 12.1528
558 2Q1W NAD 12.5
559 2GSD NAD 12.5
560 1HYE NAP 12.5
561 4JDR FAD 12.8472
562 4Z0H NAD 12.8472
563 4EIP FAD 12.8472
564 3LKZ SFG 12.8472
565 2X6T NAP 13.1944
566 2HK9 ATR 13.1944
567 6C4M NAP 13.1944
568 5DN9 NAD 13.1944
569 2HK9 NAP 13.1944
570 2OOR NAD 13.2184
571 1E7S NAP 13.5417
572 2Y6Q I7T 13.5417
573 2NAD NAD 13.5417
574 1DLJ UGA 13.5417
575 1DLJ NAI 13.5417
576 2Y6Q FAD 13.5417
577 4D3F NAP 13.8889
578 1DSS NAD 13.8889
579 2VYN NAD 13.8889
580 2HMT NAI 13.8889
581 4XYB NDP 14.2361
582 1HDR NAD 14.3443
583 5Z75 NAD 14.5833
584 3O26 NDP 14.9306
585 3CH6 NAP 15.035
586 3CH6 311 15.035
587 4K26 NDP 15.2174
588 4K26 SFF 15.2174
589 5L53 NAP 15.2778
590 1VL0 NAI 15.2778
591 5L4S NAP 15.2778
592 5L4S 6KX 15.2778
593 5WP5 SAH 15.2778
594 3QV1 NAD 15.8537
595 1DQN IMU 16.087
596 5O98 NAP 17.0139
597 4O1M NAD 17.0139
598 2F5Z FAD 17.1875
599 5L4L NAP 17.7083
600 1GZ6 NAI 17.7083
601 5L4L 7OX 17.7083
602 1SNY NAP 17.9775
603 2JJQ SAH 18.0556
604 5TCI MLI 18.4028
605 4J36 FAD 18.75
606 4J36 1HR 18.75
607 2VTD LKM 19.0972
608 5OOH NAP 19.4175
609 5OOH 9ZZ 19.4175
610 3GGO ENO 19.4444
611 3GGO NAI 19.4444
612 1FK8 NAD 19.4553
613 4ZU3 4SD 20.7048
614 2DKN NAI 20.7843
615 5WQP NAP 20.9402
616 5WQP NCA 20.9402
617 4YAC NAI 21.2121
618 5I7S NAD 21.3768
619 5I7S E9P 21.3768
620 1XSE NDP 21.6949
621 5EES NAP 21.8623
622 5G4L NDP 22.028
623 3KIH GDL 23.7113
624 2Q46 NAP 25.6917
625 1A27 NAP 26.7361
626 3HB5 NAP 26.7361
627 4YAG NAI 27.4306
628 1N5D NDP 27.7778
629 4Q9N NAI 28.1879
630 5TC4 NAD 28.4722
631 1ZBQ NAD 29.5139
632 4J7U YTZ 29.8611
633 4J7U NAP 29.8611
634 3RJ5 NAD 31.4961
635 2BD0 NAP 31.9672
636 1OAA OAA 32.0463
637 5GWT NAD 34.1727
638 5GWT SIN 34.1727
639 3TN7 NJP 35.0195
640 2GDZ NAD 35.9551
641 1Z6Z NAP 36.5248
642 1W8D NAP 37.7483
643 1W73 NAP 37.7483
644 4FC7 COA 38.6282
645 4FC7 NAP 38.6282
646 4D42 NAP 39.0071
647 4D42 W0I 39.0071
648 1W6U NAP 39.0728
649 2BGM NAJ 39.2086
650 2PD4 DCN 39.6364
651 2PD4 NAD 39.6364
652 3ZV6 4HB 39.8577
653 3ZV6 NAD 39.8577
654 3V1U NAD 39.9306
655 4OSP NAP 40.3042
656 3OIG NAD 40.6015
657 5OVL NAP 40.625
658 5EJ2 NAD 40.625
659 4O0L NDP 40.7273
660 3GEG NAD 41.2955
661 1BDB NAD 41.5162
662 1JA9 NDP 41.6058
663 1NNU NAD 41.6667
664 1NNU TCT 41.6667
665 3WXB NDP 41.9355
666 1U7T NAD 42.1456
667 1E3W NAD 42.1456
668 1U7T TDT 42.1456
669 3RKR NAP 42.3664
670 5YSS NAD 42.5781
671 6F9Q NAD 42.6471
672 1E6W NAD 42.6923
673 5Z2L NDP 42.8571
674 1QG6 NAD 42.9119
675 1QG6 TCL 42.9119
676 5CG1 NAD BBN 43.4028
677 4OHU 2TK 43.4028
678 4OHU NAD 43.4028
679 1NFQ NAI 43.4615
680 2Q2V NAD 43.5294
681 2WYV NAD 43.6782
682 1HDC CBO 43.7008
683 2JAH NDP 43.7247
684 4KWI NAP 43.7262
685 4KWI 1TJ 43.7262
686 1IY8 NAD 43.8202
687 4ITU NAI 43.8662
688 4ITU 1HS 43.8662
689 3OJF NDP 43.9689
690 3OJF IMJ 43.9689
691 1YXM ADE 44.0972
692 2JAP NDP 44.1296
693 1UZN NAP 44.1296
694 1G0N NDP 44.1696
695 1G0N PHH 44.1696
696 1X1T NAD 44.2308
697 3ICC NAP 44.3137
698 3VZS NAP 44.358
699 3VZS CAA 44.358
700 3QWI NAP 44.4444
701 3QWI CUE 44.4444
702 3A28 NAD 44.5736
703 4FN4 NAD 44.8819
704 5OJI NAP 45
705 5OJI ISN 45
706 1AE1 NAP 45.0549
707 5O42 BGC 45.2555
708 5O42 9JW 45.2555
709 5O42 NAD 45.2555
710 5B4T NAD 45.3846
711 5B4T 3HR 45.3846
712 2ZAT NAP 45.3846
713 5EPO NAP 45.4198
714 4ZA2 NAD 45.4545
715 1XG5 NAP 45.5197
716 4RF2 NAP 45.5882
717 5WUW NAP 45.6446
718 5OVK NDP 45.7031
719 2DTX BMA 45.8333
720 2RH4 EMO 45.8484
721 6CI9 NAP 45.9459
722 3AFN NAP 46.124
723 1ZEM NAD 46.1832
724 3NUG NAD 46.5587
725 1UAY ADN 46.6942
726 5T2U NAP 46.7742
727 1VL8 NAP 46.8165
728 3O03 NAP 46.875
729 2AE2 NAP 46.9231
730 2AE2 PTO 46.9231
731 2EWM NAD 46.988
732 4URF NAD 47.1774
733 3AY6 NAI 47.2119
734 3AY6 BGC 47.2119
735 1O5I NAD 47.3896
736 1ZK4 NAP 47.4104
737 1ZK4 AC0 47.4104
738 1H5Q NAP 47.5472
739 2CFC NAD 47.6
740 2WSB NAD 47.6378
741 1XKQ NDP 47.8571
742 5FFF NAP 47.8599
743 5FFF 5XC 47.8599
744 2B4Q NAP 48.1884
745 1PR9 NAP 48.3607
746 3D3W NAP 48.3607
747 3U4C NDP 48.3986
748 4NBW NAD 48.6381
749 4QED NAP 48.7903
750 3OID NDP 48.8372
751 4NBT NAD 49.1667
752 2AG5 NAD 49.187
753 1GEE NAD 49.4253
754 5FEU NAP 49.6528
755 4NBU NAI 50
Pocket No.: 2; Query (leader) PDB : 4CM4; Ligand: NAP; Similar sites found with APoc: 46
This union binding pocket(no: 2) in the query (biounit: 4cm4.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3GU3 SAH 1.05634
2 5ULP KB1 1.49254
3 6FLZ MMA 2.08333
4 5YU3 NAD 2.08333
5 5YU3 PRO 2.08333
6 5FYR INS 2.08333
7 3A4T SFG 2.18978
8 3CGD FAD 2.43056
9 1HDG NAD 2.43056
10 2VVM FAD 2.43056
11 1XXA ARG 2.5641
12 3MB5 SAM 2.7451
13 2JHP SAH 3.125
14 5MPT SAH 3.125
15 4NYT PC 3.22581
16 5U5N NAD 3.22581
17 5Z2F NAP 3.39623
18 3GGF GVD 3.47222
19 4Z4P SAH 3.61446
20 1F5V FMN 3.75
21 4NZ6 DGL 3.81944
22 5CUQ NSC 4.11985
23 4CS9 AMP 4.2328
24 5X20 NAD 4.51389
25 1FUT 2GP 4.71698
26 2NU8 COA 4.86111
27 1APZ ASP 4.96454
28 3HQ9 OXL 5.20833
29 4BG4 ARG 5.20833
30 5V6F MAN BMA MAN 5.7971
31 4YMH SAH 5.90278
32 1O0S NAI 6.59722
33 4RDH AMP 6.59722
34 2AJH MET 6.63265
35 1LDN OXM 7.29167
36 1KJ8 GAR 7.29167
37 1Z6K OAA 7.29167
38 4NEC SAH 7.95455
39 2XYQ SAH 8.19672
40 2GCG NDP 9.72222
41 2WEL K88 10.6667
42 1NM5 NAD 11.33
43 1V47 ADX 11.8056
44 3R75 PYR 12.8472
45 1MFI FHC 15.7895
46 3KIF GDL 20.7547
Pocket No.: 3; Query (leader) PDB : 4CM4; Ligand: 4NR; Similar sites found with APoc: 41
This union binding pocket(no: 3) in the query (biounit: 4cm4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2AHR NAP 1.5444
2 1P4A PCP 1.75439
3 1ICP FMN 2.08333
4 6GFK SAH 2.39044
5 4L2I NAD 2.43056
6 1PFY MSP 2.43056
7 4I5I NAD 2.43902
8 4D79 ATP 2.53623
9 1DQX BMP 2.62172
10 2HSA FMN 2.77778
11 4O9S 2RY 2.7907
12 2GWD GLU 3.125
13 2WN6 NDP 3.125
14 1KQN NAD 3.22581
15 5FJN BE2 3.47222
16 5FJN FAD 3.47222
17 4A3R CIT 3.47222
18 3KPB SAM 4.09836
19 3FC4 EDO 4.16667
20 4G6I RS3 5.20833
21 2IVD FAD 5.55556
22 1YKF NAP 6.25
23 2P6W FLC 6.57277
24 1OBD AMP 6.59722
25 5FRD COA 8.07692
26 1Z4O GL1 10.7639
27 4IO2 GLU 12.0968
28 1XSE NDP 21.6949
29 5GWT SIN 34.1727
30 3ZV6 4HB 39.8577
31 3ZV6 NAD 39.8577
32 1U7T TDT 42.1456
33 4KWI 1TJ 43.7262
34 5O42 NAD 45.2555
35 5O42 BGC 45.2555
36 5O42 9JW 45.2555
37 3AY6 NAI 47.2119
38 1ZK4 NAP 47.4104
39 1ZK4 AC0 47.4104
40 2WSB NAD 47.6378
41 1GEE NAD 49.4253
Pocket No.: 4; Query (leader) PDB : 4CM4; Ligand: NAP; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 4cm4.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2D7I UDP 1.73611
2 2XVM SAH 2.51256
3 3EGI ADP 2.91262
4 4NON GDP 3.07692
5 5WP4 SAH 3.125
6 2PT9 2MH 3.81944
7 2I7C AAT 3.88693
8 3KYF 5GP 5GP 3.8961
9 1P31 EPU 4.86111
10 4UCI SAM 4.86111
11 1EJ0 SAM 5
12 3R51 MMA 5
13 2UXR ICT 5.20833
14 5THZ SAH 5.55556
15 3PQC GDP 6.15385
16 1EYQ NAR 6.30631
17 4KRG SAH 6.59722
18 4PU6 ASP 8.12183
19 1YS4 NAP 10.0694
Pocket No.: 5; Query (leader) PDB : 4CM4; Ligand: 4NR; Similar sites found with APoc: 50
This union binding pocket(no: 5) in the query (biounit: 4cm4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 6F5W KG1 0.694444
2 5GM1 SAH 1.73611
3 1QSN COA 1.85185
4 3FV1 DYH 1.95312
5 3A7R LAQ 2.08333
6 5JE8 NAD 2.08333
7 4L2I FAD 2.43056
8 6C6O ENG 2.77778
9 2J4D FAD 2.77778
10 1LLU NAD 2.77778
11 2ORV 4TA 2.99145
12 2VHW NAI 3.125
13 3H5N ATP 3.47222
14 1VYP TNF 3.81944
15 5B25 4QJ 4.16667
16 5JFS 6K0 4.16667
17 2FR1 NDP 4.16667
18 5FVJ ACO 4.21687
19 4DXD GDP 4.29293
20 1W4R TTP 4.61538
21 5U8U FAD 5.55556
22 2E5A LAQ 7.63889
23 4XDZ NDP 7.63889
24 3GDH MGP 7.88382
25 3AI7 TPP 7.98611
26 5XWV 8H6 7.98611
27 5ECP ATP 9.02778
28 2Q1W NAD 12.5
29 5D9J 0N8 18.1818
30 4UXH T5A 20.6522
31 5GWT NAD 34.1727
32 1W6U HXC 39.0728
33 1U7T NAD 42.1456
34 5YSS NAD 42.5781
35 1NFQ NAI 43.4615
36 2WYV NAD 43.6782
37 4KWI NAP 43.7262
38 3VZS CAA 44.358
39 3VZS NAP 44.358
40 5OJI ISN 45
41 5B4T 3HR 45.3846
42 5B4T NAD 45.3846
43 2RH4 EMO 45.8484
44 6CI9 NAP 45.9459
45 3NUG NAD 46.5587
46 2AE2 PTO 46.9231
47 2AE2 NAP 46.9231
48 5FFF 5XC 47.8599
49 4NBW NAD 48.6381
50 2AG5 NAD 49.187
Pocket No.: 6; Query (leader) PDB : 4CM4; Ligand: 4NR; Similar sites found with APoc: 7
This union binding pocket(no: 6) in the query (biounit: 4cm4.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4XUC SAM 1.37615
2 4XUC 43G 1.37615
3 2FAH GDP 2.08333
4 4L9Z OXL 4.16667
5 4L9Z COA 4.16667
6 4Y85 499 4.21687
7 1M2Z DEX 28.5714
Pocket No.: 7; Query (leader) PDB : 4CM4; Ligand: NAP; Similar sites found with APoc: 45
This union binding pocket(no: 7) in the query (biounit: 4cm4.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4DSG FAD 1.73611
2 4DSG UDP 1.73611
3 5CGE 51F 1.80505
4 5WHU SIA 2.01342
5 2YVF FAD 2.08333
6 2YVF NAD 2.08333
7 4KFU ACP 2.35849
8 5MBX SP5 2.43056
9 5MBX FAD 2.43056
10 5O9F NAD 2.43056
11 5O9F 9ON 2.43056
12 1PS9 FAD 2.43056
13 6FDF SAH 2.77778
14 1P4V GLY 2.77778
15 5EOW FAD 3.125
16 3ICR FAD 3.47222
17 3ICS FAD 3.47222
18 6APL C5P 3.74332
19 5JCM FAD 3.81944
20 5JCM ISD 3.81944
21 5JCM NAD 3.81944
22 3UCL NAP 3.81944
23 6AR9 3L4 4.04412
24 6ER9 FAD 4.16667
25 2GMH FAD 4.51389
26 5GVR LMR 4.70085
27 1QO8 FAD 4.86111
28 3X0V FAD 4.86111
29 1LUA NAP 5.57491
30 2CDC NAP 5.90278
31 2CDC XYS 5.90278
32 2CDC XYP 5.90278
33 4HSU FAD 6.45161
34 5GSN MMZ 6.59722
35 4B63 ORN 7.29167
36 4B63 NAP 7.29167
37 4B63 FAD 7.29167
38 5TEF GTG 7.63889
39 4BJZ P3A 8.68056
40 4BJZ FAD 8.68056
41 4REP FAD 9.02778
42 5YRM BGC GLC 11.2676
43 1C3V NDP 12.2449
44 5O4J 9KH 14.9635
45 5O4J SAH 14.9635
Pocket No.: 8; Query (leader) PDB : 4CM4; Ligand: 4NR; Similar sites found with APoc: 16
This union binding pocket(no: 8) in the query (biounit: 4cm4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4GU5 FAD 1.38889
2 3PTG 932 3.0303
3 3KF3 FRU 3.47222
4 3WBF NAP 3.47222
5 2YG3 FAD 5.29801
6 2GN4 UD1 9.72222
7 4TTS 6DD 11.9497
8 4K26 NDP 15.2174
9 3RJ5 NAD 31.4961
10 4ITU 1HS 43.8662
11 4ITU NAI 43.8662
12 1G0N NDP 44.1696
13 5OJI NAP 45
14 2DTX BMA 45.8333
15 3AY6 BGC 47.2119
16 5FFF NAP 47.8599
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