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Receptor
PDB id Resolution Class Description Source Keywords
4CMI 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE 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
ACT B:1271;
C:1271;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAP C:1269;
B:1269;
A:1269;
D:1269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
M4V A:1270;
B:1270;
D:1270;
C:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.23 uM
381.226 C18 H13 Br N4 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CMI 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE 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 4CMI Ki = 0.23 uM M4V C18 H13 Br N4 O 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 4CMI Ki = 0.23 uM M4V C18 H13 Br N4 O 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 4CMI Ki = 0.23 uM M4V C18 H13 Br N4 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: M4V; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 M4V 1 1
2 YGL 0.810345 0.92
3 DX7 0.479452 0.901961
4 FQW 0.461538 0.851852
5 UIH 0.434211 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CMI; Ligand: M4V; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 4cmi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2GYI HYA 1.04167
2 3D78 NBB 1.68067
3 5GUD NDP 2.77778
4 6BQC LOP 3.125
5 4C2C ALA ALA ALA 3.47222
6 4PIV 2W4 4.39394
7 5W19 9TD 6.25
8 2ART LPA AMP 7.25191
9 5XWV NDP 7.98611
10 4NMC 2OP 7.98611
11 1TIW TFB 8.68056
12 1TIW FAD 8.68056
13 2VGD XYP XYP 11.4679
14 1XSE NDP 21.6949
15 3RJ5 NAD 31.4961
16 5GWT SIN 34.1727
17 5GWT NAD 34.1727
18 4OSP 2V4 40.3042
19 1U7T TDT 42.1456
20 4KWI 1TJ 43.7262
21 4KWI NAP 43.7262
22 3VZS CAA 44.358
23 3AI3 SOL 44.4867
24 2RH4 EMO 45.8484
25 6CI9 F3V 45.9459
26 2AE2 PTO 46.9231
27 1ZK4 NAP 47.4104
28 1ZK4 AC0 47.4104
Pocket No.: 2; Query (leader) PDB : 4CMI; Ligand: NAP; Similar sites found with APoc: 791
This union binding pocket(no: 2) in the query (biounit: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 2WPB ZZI 1.04167
3 4BWL MN9 1.04167
4 5TWB FAD 1.04167
5 3GU3 SAH 1.05634
6 4XUC SAM 1.37615
7 4XUC 43G 1.37615
8 1ZGA SAH 1.38889
9 2IXB A2G 1.38889
10 2IXB NAD 1.38889
11 5E8J SAH 1.38889
12 5E9W SAH 1.38889
13 1NYT NAP 1.47601
14 5D4V SAH 1.49254
15 5ULP KB1 1.49254
16 6A0S HSE 1.73611
17 6A0S NDP 1.73611
18 5AYV NAP 1.73611
19 5OC1 FAD 1.73611
20 3HAD NAD 1.73611
21 2G5C NAD 1.77936
22 3KO0 TFP 1.9802
23 3B1F NAD 2.08333
24 5F5N NAD 2.08333
25 4XB2 NDP 2.08333
26 1HYH NAD 2.08333
27 6FLZ MMA 2.08333
28 2YVJ NAI 2.08333
29 3E1T FAD 2.08333
30 2O4C NAD 2.08333
31 1KYZ SAH 2.08333
32 3T31 DCQ 2.08333
33 3T31 FAD 2.08333
34 3I6I NDP 2.08333
35 2CDU ADP 2.08333
36 1FUR MLT 2.08333
37 3WQQ NDP 2.08333
38 3WQQ IB3 2.08333
39 3CMC NAD 2.08333
40 4AGS GSH 2.08333
41 2CDU FAD 2.08333
42 4XB2 HSE 2.08333
43 5JE8 NAD 2.08333
44 1VKO NAD 2.08333
45 3NYC FAD 2.08333
46 3NYC IAR 2.08333
47 4KP7 NAP 2.08333
48 5YU3 PRO 2.08333
49 5YU3 NAD 2.08333
50 4KP7 1UQ 2.08333
51 3WLE NAD 2.08333
52 2YVF NAD 2.08333
53 2YVF FAD 2.08333
54 3K7M FAD 2.08333
55 2JL1 NAP 2.09059
56 3A4T SFG 2.18978
57 5I39 FAD 2.20588
58 3HVJ 705 2.26244
59 4KFU ACP 2.35849
60 2YY7 NAD 2.43056
61 4ZVV GN0 2.43056
62 4ZVV NAD 2.43056
63 1WVG APR 2.43056
64 1PJS NAD 2.43056
65 1V6A TRE 2.43056
66 9LDT NAD 2.43056
67 9LDB NAD 2.43056
68 1O6Z NAD 2.43056
69 1E3I CXF 2.43056
70 6CEP NAD 2.43056
71 6CEP OXM 2.43056
72 2ZJ1 ARJ 2.43056
73 2ZJ1 NAD 2.43056
74 2Q7V FAD 2.43056
75 5CAE COA 2.43056
76 5EZ7 FAD 2.43056
77 3RNM FAD 2.43056
78 1GQ2 NAP 2.43056
79 1U1I NAD 2.43056
80 5HXI FAD 2.43056
81 1GPE FAD 2.43056
82 5HXI 5HN 2.43056
83 3B1J NAD 2.43056
84 3CGD FAD 2.43056
85 3CGD NAD 2.43056
86 3CGD COA 2.43056
87 3CGB FAD 2.43056
88 1PN0 FAD 2.43056
89 3GMB FAD 2.43056
90 3OZ2 FAD 2.43056
91 6F97 FAD 2.43056
92 4OOE FOM 2.43056
93 1PN0 IPH 2.43056
94 5CAE SIN 2.43056
95 1HDG NAD 2.43056
96 3B20 NAD 2.43056
97 4OOE NDP 2.43056
98 1KEV NDP 2.43056
99 2VVL FAD 2.43056
100 4DPL NAP 2.43056
101 1PS9 FAD 2.43056
102 4AVV CD 2.45098
103 2F1K NAP 2.50896
104 2XVM SAH 2.51256
105 5Z21 NAI 2.51397
106 4D79 ATP 2.53623
107 1XXA ARG 2.5641
108 3CBG SAH 2.58621
109 3W9F I3P 2.69231
110 3MB5 SAM 2.7451
111 4GLL NAD 2.77778
112 1KEW NAD 2.77778
113 1KEW TYD 2.77778
114 1F8G NAD 2.77778
115 2DFV NAD 2.77778
116 1UWK URO 2.77778
117 1UWK NAD 2.77778
118 4OPC PGT 2.77778
119 4OPC FDA 2.77778
120 1UP7 NAD 2.77778
121 3L9W AMP 2.77778
122 5H81 NAP 2.77778
123 1X87 NAD 2.77778
124 1LLU NAD 2.77778
125 1H2B NAJ 2.77778
126 2Z3Y F2N 2.77778
127 3CTY FAD 2.77778
128 3L9W GSH 2.77778
129 1OMO NAD 2.77778
130 6FDF SAH 2.77778
131 4TQG NDP 2.78638
132 4C2W ANP 2.86738
133 2DC1 NAD 2.9661
134 5X68 FAD 3.06905
135 5N5D SAM 3.09735
136 5ZW3 SAH 3.11111
137 3C1O NAP 3.11526
138 3A4V PYR 3.125
139 3A4V NAD 3.125
140 2VHW NAI 3.125
141 1MV8 NAD 3.125
142 4LHD GLY 3.125
143 2C7G FAD 3.125
144 2C7G ODP 3.125
145 1H9A NAP 3.125
146 1NVM NAD 3.125
147 4DFU QUE 3.125
148 2JHP SAH 3.125
149 2IF8 ADP 3.125
150 5MPT SAH 3.125
151 5EOW FAD 3.125
152 1BXG NAD 3.125
153 1J5P NAD 3.16206
154 1I2B USQ 3.21782
155 1I2B UPG 3.21782
156 1I2B NAD 3.21782
157 5U5N NAD 3.22581
158 2VT3 ATP 3.25581
159 1SW1 PBE 3.27273
160 4CNK FAD 3.32481
161 5Z2F NAP 3.39623
162 1PL6 NAD 3.47222
163 3ICS ADP 3.47222
164 3ICT ADP 3.47222
165 5BUK FAD 3.47222
166 5OCM NAP 3.47222
167 5BVA FAD 3.47222
168 1CER NAD 3.47222
169 1E1M FAD 3.47222
170 1E1M NAP 3.47222
171 3H5N ATP 3.47222
172 2P41 SAH 3.47222
173 5K0A FAD 3.47222
174 1REO FAD 3.47222
175 1RSG FAD 3.47222
176 3ICR FAD 3.47222
177 1YY5 FAD 3.47222
178 1PL6 572 3.47222
179 3ICS FAD 3.47222
180 5YAK FMN 3.47222
181 5FJN FAD 3.47222
182 5FJN BE2 3.47222
183 2E5V FAD 3.47222
184 5OCQ CIT 3.50877
185 4Z4P SAH 3.61446
186 3EVG SAH 3.63636
187 6APL C5P 3.74332
188 1BXK NAD 3.81944
189 5YEC ATP 3.81944
190 1LTH NAD 3.81944
191 5NUF NAD 3.81944
192 5NUE NAD 3.81944
193 5LD5 NAD 3.81944
194 4AP3 FAD 3.81944
195 4AP3 NAP 3.81944
196 6G7N DGL 3.81944
197 4RQU NAD 3.81944
198 4OM8 NAD 3.81944
199 1V59 NAD 3.81944
200 1R6D NAD 3.81944
201 1GR0 NAD 3.81944
202 1V59 FAD 3.81944
203 5J5Z FAD 3.81944
204 5X9D 80F 3.81944
205 1R6D DAU 3.81944
206 4MIG G3F 3.81944
207 5KZD RCJ 3.81944
208 1GZ4 ATP 3.81944
209 2HQM FAD 3.81944
210 5BRT CH9 3.81944
211 5BRT FAD 3.81944
212 5TS5 FAD 3.81944
213 1A99 PUT 3.81944
214 4ZCC FAD 3.81944
215 4ZCC NAI 3.81944
216 1E6E FAD 3.90625
217 6GAS FAD 3.92749
218 1R18 SAH 3.96476
219 3DUW SAH 4.03587
220 1P77 ATR 4.04412
221 6AR9 3L4 4.04412
222 5CUQ NSC 4.11985
223 2FR1 NDP 4.16667
224 5ZEC NAP 4.16667
225 5MSO NAP 4.16667
226 1N7G NDP 4.16667
227 1N7G GDR 4.16667
228 3VPH NAD 4.16667
229 5KKA 6V0 4.16667
230 3VPH OXM 4.16667
231 6BII NAP 4.16667
232 6C4N NAP 4.16667
233 3KB6 NAD 4.16667
234 5Z20 NAI 4.16667
235 5U5G NAP 4.16667
236 3SQP FAD 4.16667
237 2B5W NAP 4.16667
238 3FPZ AHZ 4.16667
239 1SC6 NAD 4.16667
240 5A04 BGC 4.16667
241 1GET NAP 4.16667
242 5A04 NDP 4.16667
243 1TE2 PGA 4.16667
244 2RAB FAD 4.16667
245 2RAB NAD 4.16667
246 4M52 FAD 4.16667
247 2FZW NAD 4.16667
248 3QVP FAD 4.16667
249 2A8X FAD 4.16667
250 1GET FAD 4.16667
251 2FWP ICR 4.37158
252 4PIV NDP 4.39394
253 5A1T NAI 4.51389
254 3ABI NAD 4.51389
255 5A1T OXM 4.51389
256 2GZ3 NAP 4.51389
257 1WDK NAD 4.51389
258 3TTM PUT 4.51389
259 2C5A GDC 4.51389
260 2C5A NAD 4.51389
261 5ZI2 NAD 4.51389
262 4L8V NAP 4.51389
263 5ZI2 ADP 4.51389
264 6AIN FAD 4.51389
265 1SAY PYR 4.51389
266 4Y9D NAI 4.51389
267 1LDM NAD 4.51389
268 2BRY FAD 4.51389
269 3NKS FAD 4.51389
270 3X01 AMP 4.51389
271 1MO9 FAD 4.51389
272 4RSL FAD 4.51389
273 5VN0 FAD 4.51389
274 1MO9 KPC 4.51389
275 3O7W SAM 4.51389
276 5X20 NAD 4.51389
277 4TXI FAD 4.51389
278 1JNR FAD 4.66667
279 5GVR LMR 4.70085
280 4PVD NDP 4.86111
281 5OJL TXP 4.86111
282 3V1Y NAD 4.86111
283 3LZW FAD 4.86111
284 3LZW NAP 4.86111
285 3NJ4 AFX 4.86111
286 1HKU NAD 4.86111
287 3NJ4 NAD 4.86111
288 1J0X NAD 4.86111
289 3TTN SPD 4.86111
290 2JB2 PHE 4.86111
291 2JB2 FAD 4.86111
292 2NU8 COA 4.86111
293 1MUU NAD 4.86111
294 4BV6 FAD 4.86111
295 1ZK7 FAD 4.86111
296 3RFV NAI 4.86891
297 3RFV 15L 4.86891
298 1H82 GZZ 4.87288
299 1H82 FAD 4.87288
300 1WMA NDP 5.07246
301 1WMA AB3 5.07246
302 3QX9 ATP 5.07246
303 5T85 44G 5.11628
304 5K4W NAI 5.20833
305 1GV0 NAD 5.20833
306 4PLG OXM 5.20833
307 4PLG NAI 5.20833
308 5K4W THR 5.20833
309 5AOV NAP 5.20833
310 3HQ9 OXL 5.20833
311 5JJR SAH 5.20833
312 2B4R NAD 5.20833
313 1YQZ FAD 5.20833
314 3LAD FAD 5.20833
315 2B4R AES 5.20833
316 5JCA FAD 5.20833
317 5JCA NDP 5.20833
318 5IN4 6CK 5.21978
319 5IN4 GDP 5.21978
320 5IN4 NAP 5.21978
321 2YG3 FAD 5.29801
322 5L95 AMP 5.37634
323 4PLT NAI 5.43807
324 4PLT OXM 5.43807
325 3WV8 ATP 5.50459
326 3KO8 NAD 5.55556
327 1GUZ NAD 5.55556
328 1UDB UFG 5.55556
329 1UDB NAD 5.55556
330 1DKU AP2 5.55556
331 5KOX RFP 5.55556
332 5KOX FAD 5.55556
333 5M90 JIF 5.55556
334 1BW9 NAD 5.55556
335 2QA1 FAD 5.55556
336 1C1X NAD 5.55556
337 5WGR FAD 5.55556
338 2IVD FAD 5.55556
339 6F7L FAD 5.55556
340 3G5S FAD 5.55556
341 1L7E NAI 5.55556
342 5U8U FAD 5.55556
343 1X7D ORN 5.55556
344 1X7D NAD 5.55556
345 5JAQ NAI 5.55556
346 2IID PHE 5.55556
347 2IID FAD 5.55556
348 2I3G NAP 5.55556
349 6D6Y SAH 5.55556
350 1RYI FAD 5.55556
351 1RYI GOA 5.55556
352 4W6Z 8ID 5.55556
353 1LUA NAP 5.57491
354 1RM4 NDP 5.63798
355 4CJX NAP 5.64263
356 4KOA NDP 5.70571
357 1LSS NAD 5.71429
358 1XHC FAD 5.72207
359 2BKA NDP 5.78512
360 5V6F MAN BMA MAN 5.7971
361 4XQC 13D 5.89474
362 4XQC NAD 5.89474
363 4HXY NDP 5.90278
364 1RKX NAD 5.90278
365 2V6G NAP 5.90278
366 2C29 NAP 5.90278
367 2C29 DQH 5.90278
368 2CVQ NDP 5.90278
369 1YKJ PHB 5.90278
370 1YKJ FAD 5.90278
371 1WP4 NDP 5.90278
372 3H9E NAD 5.90278
373 2QRK AMP 5.90278
374 1RM0 D6P 5.90278
375 1V8B NAD 5.90278
376 1RM0 NAI 5.90278
377 2RGJ FAD 5.90278
378 4YMH SAH 5.90278
379 2CVZ NDP 5.90278
380 2XVE FAD 5.90278
381 3G2O SAM 6.02007
382 3FSY SCA 6.0241
383 2JHF NAD 6.14973
384 2WA2 SAM 6.15942
385 3LU1 NAD 6.25
386 5MLR GRQ 6.25
387 5MLR NAP 6.25
388 4ZGS NAD 6.25
389 1SB8 NAD 6.25
390 1SB8 UD2 6.25
391 1X14 NAD 6.25
392 2DKH FAD 6.25
393 3O9Z NAD 6.25
394 6FHO FAD 6.25
395 3O9Z AKG 6.25
396 3OND ADN 6.25
397 3OND NAD 6.25
398 6C4T NA7 6.25
399 2DKH 3HB 6.25
400 1PZG A3D 6.25
401 5HSA FAS 6.25
402 5G3U FDA 6.25
403 5G3U ITW 6.25
404 4IV9 FAD 6.25
405 3OJO NAD 6.25
406 4D04 FAD 6.25
407 4D04 NAP 6.25
408 5N0J FAD 6.25
409 1D4D FAD 6.25
410 1Q0H FOM 6.25
411 1Q0H NDP 6.25
412 1ZQ9 SAM 6.31579
413 3JWH SAH 6.45161
414 4GUS FAD 6.45161
415 4GUT FAD 6.45161
416 1OC2 TDX 6.59722
417 1OC2 NAD 6.59722
418 3AB1 FAD 6.59722
419 1EZ4 NAD 6.59722
420 1DJN ADP 6.59722
421 1GTE FAD 6.59722
422 3AXB FAD 6.59722
423 3AXB PRO 6.59722
424 1O0S NAI 6.59722
425 5GSN NAP 6.59722
426 5GSN FAD 6.59722
427 1JQ3 AAT 6.59722
428 1O94 ADP 6.59722
429 2AJH MET 6.63265
430 5T9F TYR 6.64207
431 5T9F NAP 6.64207
432 5T9E NAP 6.64207
433 1B8U NAD 6.68693
434 1B8U OAA 6.68693
435 1I36 NAP 6.81818
436 1KYQ NAD 6.93431
437 4ZRN NAD 6.94444
438 4ZRN UPG 6.94444
439 1RPN NDP 6.94444
440 2HJR APR 6.94444
441 2PK3 A2R 6.94444
442 1T26 NAI 6.94444
443 1T26 GBD 6.94444
444 2A92 NAI 6.94444
445 3UOY FAD 6.94444
446 3UOY NAP 6.94444
447 5MIT NAP 6.94444
448 5MIT FAD 6.94444
449 5ERG SAM 6.94444
450 5M67 NAD 6.94444
451 5M67 3D1 6.94444
452 5M67 ADE 6.94444
453 1U3U NAD 6.94444
454 1U3U BNF 6.94444
455 3TWO NDP 6.94444
456 2DT5 NAD 7.109
457 2DBZ NAP 7.18563
458 1LDN OXM 7.29167
459 1LDN NAD 7.29167
460 5XNC MTA 7.29167
461 1UXG FUM 7.29167
462 1UXG NAD 7.29167
463 5YB7 FAD 7.29167
464 5YB7 ORN 7.29167
465 1KJ8 GAR 7.29167
466 5KVS NAP 7.29167
467 5XVH NAP 7.29167
468 4JNA FAD 7.29167
469 3S5W FAD 7.29167
470 4MOP 2H5 7.29167
471 2CUL FAD 7.32759
472 4JK3 NAD 7.33591
473 4J4H NAI 7.33591
474 4J4H 1J1 7.33591
475 1TZD ADP 7.63636
476 4J1Q NDP 7.63889
477 4EUE NAI 7.63889
478 1EBF NAD 7.63889
479 5UR0 NAD 7.63889
480 6A3J NAI 7.63889
481 6A3J SOE 7.63889
482 5N2I NAP 7.63889
483 2GKS ADP 7.63889
484 2FHE GSH 7.87037
485 4NEC SAH 7.95455
486 4U7W NDP 7.98611
487 1D7O TCL 7.98611
488 1D7O NAD 7.98611
489 5XWV NDP 7.98611
490 5XWV 8H6 7.98611
491 5DF1 58X 7.98611
492 5DF1 NAP 7.98611
493 5MZI FAD 7.98611
494 5MZI FYK 7.98611
495 3BAZ NAP 7.98611
496 5Y77 FAD 7.98611
497 5KMS NAD 7.98611
498 3GCZ SAM 8.15603
499 2D2I NAP 8.1579
500 3KLJ FAD 8.31169
501 1Z45 NAD 8.33333
502 1GY8 NAD 8.33333
503 1EQ2 NAP 8.33333
504 5BJX NAD 8.33333
505 5BJX UDP 8.33333
506 1U8X NAD 8.33333
507 4NTC FAD 8.33333
508 1CF2 NAP 8.33333
509 1SOW NAD 8.53659
510 1DCP HBI 8.65385
511 6BWL NAD 8.68056
512 1RJW ETF 8.68056
513 1V35 NAI 8.68056
514 2PV7 NAD 8.68056
515 1D1T NAD 8.68056
516 1RP0 AHZ 8.68056
517 2Q0L NAP 8.68056
518 1EK6 UPG 9.02778
519 1EK6 NAI 9.02778
520 2UYQ SAM 9.02778
521 3OA2 NAD 9.02778
522 4CJN QNZ 9.02778
523 5JY6 NAD 9.02778
524 6DNT NAD 9.375
525 5MDH NAD 9.375
526 4MDH NAD 9.375
527 4GKV NAD 9.375
528 1E5Q NDP 9.375
529 5TOW ADN 9.375
530 5TOW NAI 9.375
531 3H8V ATP 9.375
532 4E13 NAD 9.54064
533 1VM6 NAD 9.64912
534 2GN4 UD1 9.72222
535 2GN4 NDP 9.72222
536 5N6C NAD 9.72222
537 3CIF NAD 9.72222
538 6GAR FAD 9.72222
539 3CIF G3H 9.72222
540 4YRY FAD 9.72222
541 2GCG NDP 9.72222
542 2BMB PMM 9.72222
543 4YRY NAD 9.72222
544 3ORF NAD 9.96016
545 2GAG NAD 10
546 1ORR NAD 10.0694
547 1TI7 NAP 10.0694
548 5J60 FAD 10.0694
549 2VUT NAD 10.0694
550 5ZZ6 NAD 10.0962
551 5ZZ6 ADP 10.0962
552 5X2N ALA 10.1382
553 1A5Z NAD 10.3448
554 3AD8 NAD 10.3448
555 4X9M FAD 10.4167
556 5J32 IPM 10.4167
557 3EJ0 11X 10.7143
558 4R1S NAP 10.7639
559 6EL3 NAP 10.7639
560 4YSX FAD 10.8974
561 3GFB NAD 11.1111
562 2Q1S NAI 11.1111
563 1FP1 SAH 11.1111
564 5UAV TFB 11.1111
565 5UAV NDP 11.1111
566 2R4J 13P 11.1111
567 2R4J FAD 11.1111
568 1NM5 NAD 11.33
569 5GT9 NAP 11.4068
570 4G5H UD7 11.4583
571 4G5H NAP 11.4583
572 5Y1G NAD 11.4583
573 5Y1G AKB 11.4583
574 2IZ1 ATR 11.4583
575 6AA8 NAD 11.4583
576 5TUF FAD 11.4583
577 5TUF TDC 11.4583
578 1Y1P NMN AMP PO4 11.8056
579 2PZM NAD 11.8056
580 2PZM UDP 11.8056
581 3A06 FOM 11.8056
582 3A06 NDP 11.8056
583 4E5N NAD 11.8056
584 1GAD NAD 11.8056
585 1V47 ADX 11.8056
586 3WMX NAD 12.1528
587 2EXX NAP 12.1528
588 4K5S PM0 12.1528
589 3AYI FAD 12.1528
590 3AYI HCI 12.1528
591 5ODQ FAD 12.1528
592 4K5S FAD 12.1528
593 2Q1W NAD 12.5
594 2GSD NAD 12.5
595 1HYE NAP 12.5
596 4JDR FAD 12.8472
597 4Z0H NAD 12.8472
598 3LKZ SFG 12.8472
599 4EIP FAD 12.8472
600 2QV7 ADP 12.8472
601 2X6T NAP 13.1944
602 2HK9 ATR 13.1944
603 5DN9 NAD 13.1944
604 6C4M NAP 13.1944
605 2HK9 NAP 13.1944
606 2OOR NAD 13.2184
607 1E7S NAP 13.5417
608 2Y6Q I7T 13.5417
609 2NAD NAD 13.5417
610 1DLJ UGA 13.5417
611 2Y6Q FAD 13.5417
612 1DLJ NAI 13.5417
613 4D3F NAP 13.8889
614 1DSS NAD 13.8889
615 2HMT NAI 13.8889
616 2VYN NAD 13.8889
617 4XYB NDP 14.2361
618 1HDR NAD 14.3443
619 5Z75 NAD 14.5833
620 3O26 NDP 14.9306
621 3CH6 311 15.035
622 3CH6 NAP 15.035
623 4K26 NDP 15.2174
624 4K26 SFF 15.2174
625 5L53 NAP 15.2778
626 1VL0 NAI 15.2778
627 5L4S 6KX 15.2778
628 5L4S NAP 15.2778
629 5WP5 SAH 15.2778
630 1FMB HYB 15.3846
631 3QV1 NAD 15.8537
632 1DQN IMU 16.087
633 5O98 NAP 17.0139
634 4O1M NAD 17.0139
635 2F5Z FAD 17.1875
636 5L4L NAP 17.7083
637 1GZ6 NAI 17.7083
638 5L4L 7OX 17.7083
639 1SNY NAP 17.9775
640 2JJQ SAH 18.0556
641 5TCI MLI 18.4028
642 4J36 FAD 18.75
643 4J36 1HR 18.75
644 2VTD LKM 19.0972
645 5OOH NAP 19.4175
646 5OOH 9ZZ 19.4175
647 3GGO ENO 19.4444
648 3GGO NAI 19.4444
649 1FK8 NAD 19.4553
650 4ZU3 4SD 20.7048
651 3KIF GDL 20.7547
652 2DKN NAI 20.7843
653 5WQP NAP 20.9402
654 5WQP NCA 20.9402
655 4YAC NAI 21.2121
656 5I7S E9P 21.3768
657 5I7S NAD 21.3768
658 1XSE NDP 21.6949
659 5EES NAP 21.8623
660 5G4L NDP 22.028
661 2Q46 NAP 25.6917
662 1A27 NAP 26.7361
663 3HB5 NAP 26.7361
664 4YAG NAI 27.4306
665 1N5D NDP 27.7778
666 4Q9N NAI 28.1879
667 5TC4 NAD 28.4722
668 1ZBQ NAD 29.5139
669 4J7U YTZ 29.8611
670 4J7U NAP 29.8611
671 3RJ5 NAD 31.4961
672 2BD0 NAP 31.9672
673 1OAA OAA 32.0463
674 5GWT NAD 34.1727
675 5GWT SIN 34.1727
676 3TN7 NJP 35.0195
677 2GDZ NAD 35.9551
678 1Z6Z NAP 36.5248
679 1W8D NAP 37.7483
680 1W73 NAP 37.7483
681 4FC7 COA 38.6282
682 4FC7 NAP 38.6282
683 4D42 NAP 39.0071
684 4D42 W0I 39.0071
685 1W6U NAP 39.0728
686 2BGM NAJ 39.2086
687 2PD4 NAD 39.6364
688 2PD4 DCN 39.6364
689 3ZV6 4HB 39.8577
690 3ZV6 NAD 39.8577
691 3V1U NAD 39.9306
692 4OSP NAP 40.3042
693 3OIG NAD 40.6015
694 5OVL NAP 40.625
695 5EJ2 NAD 40.625
696 4O0L NDP 40.7273
697 3GEG NAD 41.2955
698 1BDB NAD 41.5162
699 1JA9 NDP 41.6058
700 1NNU NAD 41.6667
701 1NNU TCT 41.6667
702 3WXB NDP 41.9355
703 1U7T TDT 42.1456
704 1E3W NAD 42.1456
705 1U7T NAD 42.1456
706 3RKR NAP 42.3664
707 5YSS NAD 42.5781
708 6F9Q NAD 42.6471
709 1E6W NAD 42.6923
710 5Z2L NDP 42.8571
711 1QG6 NAD 42.9119
712 1QG6 TCL 42.9119
713 5CG1 NAD BBN 43.4028
714 4OHU NAD 43.4028
715 4OHU 2TK 43.4028
716 1NFQ NAI 43.4615
717 2Q2V NAD 43.5294
718 2WYV NAD 43.6782
719 1HDC CBO 43.7008
720 2JAH NDP 43.7247
721 4KWI NAP 43.7262
722 4KWI 1TJ 43.7262
723 1IY8 NAD 43.8202
724 4ITU NAI 43.8662
725 4ITU 1HS 43.8662
726 3OJF NDP 43.9689
727 3OJF IMJ 43.9689
728 1YXM ADE 44.0972
729 2JAP NDP 44.1296
730 1UZN NAP 44.1296
731 1G0N NDP 44.1696
732 1G0N PHH 44.1696
733 1X1T NAD 44.2308
734 3ICC NAP 44.3137
735 3VZS NAP 44.358
736 3VZS CAA 44.358
737 3QWI NAP 44.4444
738 3QWI CUE 44.4444
739 3A28 NAD 44.5736
740 4FN4 NAD 44.8819
741 5OJI NAP 45
742 5OJI ISN 45
743 1AE1 NAP 45.0549
744 5O42 NAD 45.2555
745 5O42 BGC 45.2555
746 5O42 9JW 45.2555
747 5B4T NAD 45.3846
748 5B4T 3HR 45.3846
749 2ZAT NAP 45.3846
750 5EPO NAP 45.4198
751 4ZA2 NAD 45.4545
752 1XG5 NAP 45.5197
753 4RF2 NAP 45.5882
754 5WUW NAP 45.6446
755 5OVK NDP 45.7031
756 2DTX BMA 45.8333
757 2RH4 EMO 45.8484
758 6CI9 NAP 45.9459
759 3AFN NAP 46.124
760 1ZEM NAD 46.1832
761 3NUG NAD 46.5587
762 1UAY ADN 46.6942
763 5T2U NAP 46.7742
764 1VL8 NAP 46.8165
765 3O03 NAP 46.875
766 2AE2 NAP 46.9231
767 2AE2 PTO 46.9231
768 2EWM NAD 46.988
769 4URF NAD 47.1774
770 3AY6 NAI 47.2119
771 3AY6 BGC 47.2119
772 1O5I NAD 47.3896
773 1ZK4 NAP 47.4104
774 1ZK4 AC0 47.4104
775 1H5Q NAP 47.5472
776 2CFC NAD 47.6
777 2WSB NAD 47.6378
778 1XKQ NDP 47.8571
779 5FFF NAP 47.8599
780 5FFF 5XC 47.8599
781 2B4Q NAP 48.1884
782 1PR9 NAP 48.3607
783 3D3W NAP 48.3607
784 3U4C NDP 48.3986
785 4NBW NAD 48.6381
786 4QED NAP 48.7903
787 3OID NDP 48.8372
788 4NBT NAD 49.1667
789 2AG5 NAD 49.187
790 1GEE NAD 49.4253
791 5FEU NAP 49.6528
792 4NBU NAI 50
Pocket No.: 3; Query (leader) PDB : 4CMI; Ligand: M4V; Similar sites found with APoc: 50
This union binding pocket(no: 3) in the query (biounit: 4cmi.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6F5W KG1 0.694444
2 4GU5 FAD 1.38889
3 2V0C LEU LMS 1.73611
4 3FV1 DYH 1.95312
5 6EOM ALA LYS 2.08333
6 2CBT TH2 2.67857
7 4PTN PYR 2.77778
8 2XOC ADP 3.06513
9 3LJU IP9 3.47222
10 1HFE CYS 5.20833
11 3W6X HZP 5.24017
12 3QTP 2PG 6.94444
13 5XWV 8H6 7.98611
14 5ECP ATP 9.02778
15 4NFE BEN 9.2827
16 2GN4 UD1 9.72222
17 3CH6 NAP 15.035
18 3CH6 311 15.035
19 4K26 SFF 15.2174
20 1M5B BN1 18.6312
21 3HB5 NAP 26.7361
22 3HB5 E2B 26.7361
23 4YAG NAI 27.4306
24 4J7U NAP 29.8611
25 4J7U YTZ 29.8611
26 1OAA OAA 32.0463
27 3ZV6 4HB 39.8577
28 3ZV6 NAD 39.8577
29 1NFQ NAI 43.4615
30 1HDC CBO 43.7008
31 4ITU 1HS 43.8662
32 1G0N NDP 44.1696
33 1G0N PHH 44.1696
34 1X1T NAD 44.2308
35 3VZS NAP 44.358
36 3QWI CUE 44.4444
37 5OJI NAP 45
38 5OJI ISN 45
39 5O42 NAD 45.2555
40 5O42 BGC 45.2555
41 5O42 9JW 45.2555
42 5B4T NAD 45.3846
43 5B4T 3HR 45.3846
44 6CI9 NAP 45.9459
45 2AE2 NAP 46.9231
46 3AY6 BGC 47.2119
47 3AY6 NAI 47.2119
48 2WSB NAD 47.6378
49 5FFF 5XC 47.8599
50 1GEE NAD 49.4253
Pocket No.: 4; Query (leader) PDB : 4CMI; Ligand: M4V; Similar sites found with APoc: 16
This union binding pocket(no: 4) in the query (biounit: 4cmi.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6CS9 PIO None
2 5A89 FMN None
3 5A89 ADP None
4 5ZM0 FAD 2.43056
5 1HSK FAD 3.81944
6 1DUV PSQ 4.86111
7 3EF0 ALF 6.25
8 1KY8 NAP 6.59722
9 3BP1 GUN 7.29167
10 2E5A LAQ 7.63889
11 5DUS APR 7.7381
12 4FC7 COA 38.6282
13 4FC7 NAP 38.6282
14 2DTX BMA 45.8333
15 2CFC KPC 47.6
16 4NBW NAD 48.6381
Pocket No.: 5; Query (leader) PDB : 4CMI; Ligand: NAP; Similar sites found with APoc: 22
This union binding pocket(no: 5) in the query (biounit: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5O2N FLC 1.73611
2 5CGE 51F 1.80505
3 3TKY SAH 2.43056
4 1P4V GLY 2.77778
5 1F5V FMN 3.75
6 4NZ6 DGL 3.81944
7 5JCM ISD 3.81944
8 5JCM FAD 3.81944
9 5JCM NAD 3.81944
10 1FUT 2GP 4.71698
11 1APZ ASP 4.96454
12 1EJ0 SAM 5
13 4BG4 ARG 5.20833
14 5LXB 7A9 5.20833
15 4FWE FAD 5.90452
16 4WNP 3RJ 5.92335
17 2ZXI FAD 6.94444
18 5TEF GTG 7.63889
19 2WEL K88 10.6667
20 5O4J 9KH 14.9635
21 5O4J SAH 14.9635
22 5O4J PJL 14.9635
Pocket No.: 6; Query (leader) PDB : 4CMI; Ligand: NAP; Similar sites found with APoc: 19
This union binding pocket(no: 6) in the query (biounit: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4DSG FAD 1.73611
2 4RF7 ARG 2.43056
3 2EV9 NAP 2.6616
4 2EV9 SKM 2.6616
5 5LQ8 GB 2.83688
6 4NYT PC 3.22581
7 2ATJ BHO 3.47222
8 3E3U NVC 3.5533
9 4WGF HX2 6.34146
10 1JBU BEN 6.34921
11 3RGG AIR 7.54717
12 6D5V FVY 8.38323
13 4X1B MLI 8.68056
14 5XHA FRU 11.1111
15 5YRM BGC GLC 11.2676
16 1C3V NDP 12.2449
17 3R75 PYR 12.8472
18 1MFI FHC 15.7895
19 3KIH GDL 23.7113
Pocket No.: 7; Query (leader) PDB : 4CMI; Ligand: NAP; Similar sites found with APoc: 11
This union binding pocket(no: 7) in the query (biounit: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5OUH L0B 3.90244
2 4CS9 AMP 4.2328
3 4JLS 3ZE 4.60526
4 1P31 EPU 4.86111
5 1OBB NAD 5.41667
6 1EYQ NAR 6.30631
7 1Q9I FAD 6.94444
8 1Q9I TEO 6.94444
9 4BJZ FAD 8.68056
10 4BJZ P3A 8.68056
11 4URF 1PS 47.1774
Pocket No.: 8; Query (leader) PDB : 4CMI; Ligand: M4V; Similar sites found with APoc: 13
This union binding pocket(no: 8) in the query (biounit: 4cmi.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3A4V NAD 3.125
2 3A4V PYR 3.125
3 2B56 U5P 3.125
4 2FR1 NDP 4.16667
5 1SB8 NAD 6.25
6 2C91 NAP 8.33333
7 1EK6 UPG 9.02778
8 4K26 NDP 15.2174
9 1U7T NAD 42.1456
10 3NUG NAD 46.5587
11 5T2U NAP 46.7742
12 5FFF NAP 47.8599
13 2AG5 NAD 49.187
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