-->
Receptor
PDB id Resolution Class Description Source Keywords
4CM9 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 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
YGL A:1270;
C:1270;
D:1270;
B:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.17 uM
302.33 C18 H14 N4 O c1ccc...
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(...
DTT A:1168;
C:1168;
B:1168;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
ACT C:1271;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CM9 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 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 4CM9 Ki = 1.17 uM YGL C18 H14 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 4CM9 Ki = 1.17 uM YGL C18 H14 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 4CM9 Ki = 1.17 uM YGL C18 H14 N4 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: YGL; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 YGL 1 1
2 M4V 0.810345 0.92
3 DX7 0.553846 0.978723
4 FQW 0.528571 0.92
5 DX8 0.4 0.851852
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 : 4CM9; Ligand: NAP; Similar sites found with APoc: 782
This union binding pocket(no: 1) in the query (biounit: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1OGX EQU None
2 3QDL FMN None
3 2WPB ZZI 1.04167
4 4BWL MN9 1.04167
5 5TWB FAD 1.04167
6 3GU3 SAH 1.05634
7 4XUC SAM 1.37615
8 4XUC 43G 1.37615
9 1ZGA SAH 1.38889
10 2IXB A2G 1.38889
11 2IXB NAD 1.38889
12 5E9W SAH 1.38889
13 5E8J SAH 1.38889
14 1NYT NAP 1.47601
15 5D4V SAH 1.49254
16 5ULP KB1 1.49254
17 2D7I UDP 1.73611
18 6A0S HSE 1.73611
19 6A0S NDP 1.73611
20 5AYV NAP 1.73611
21 5OC1 FAD 1.73611
22 2QZZ EMF 1.73611
23 2QZZ NAP 1.73611
24 4DSG FAD 1.73611
25 2G5C NAD 1.77936
26 5CGE 51F 1.80505
27 3KO0 TFP 1.9802
28 3B1F NAD 2.08333
29 5F5N NAD 2.08333
30 4XB2 NDP 2.08333
31 6FLZ MMA 2.08333
32 2YVJ NAI 2.08333
33 1HYH NAD 2.08333
34 3I6I NDP 2.08333
35 3T31 DCQ 2.08333
36 3T31 FAD 2.08333
37 1KYZ SAH 2.08333
38 3E1T FAD 2.08333
39 2CDU ADP 2.08333
40 3WQQ NDP 2.08333
41 3WQQ IB3 2.08333
42 2O4C NAD 2.08333
43 4XB2 HSE 2.08333
44 3CMC NAD 2.08333
45 5JE8 NAD 2.08333
46 4KP7 NAP 2.08333
47 1VKO NAD 2.08333
48 4KP7 1UQ 2.08333
49 2CDU FAD 2.08333
50 3NYC FAD 2.08333
51 3NYC IAR 2.08333
52 5YU3 NAD 2.08333
53 5YU3 PRO 2.08333
54 2JL1 NAP 2.09059
55 3A4T SFG 2.18978
56 5I39 FAD 2.20588
57 3HVJ 705 2.26244
58 2YY7 NAD 2.43056
59 4ZVV GN0 2.43056
60 4ZVV NAD 2.43056
61 1WVG APR 2.43056
62 1PJS NAD 2.43056
63 1V6A TRE 2.43056
64 9LDT NAD 2.43056
65 9LDB NAD 2.43056
66 1O6Z NAD 2.43056
67 5CAE COA 2.43056
68 6CEP NAD 2.43056
69 1U1I NAD 2.43056
70 6CEP OXM 2.43056
71 2ZJ1 ARJ 2.43056
72 2ZJ1 NAD 2.43056
73 4OOE FOM 2.43056
74 2Q7V FAD 2.43056
75 4OOE NDP 2.43056
76 1GPE FAD 2.43056
77 5CAE SIN 2.43056
78 3RNM FAD 2.43056
79 3CGD FAD 2.43056
80 1E3I CXF 2.43056
81 5HXI FAD 2.43056
82 5EZ7 FAD 2.43056
83 1HDG NAD 2.43056
84 5HXI 5HN 2.43056
85 3CGD NAD 2.43056
86 3B1J NAD 2.43056
87 1PN0 FAD 2.43056
88 3B20 NAD 2.43056
89 3CGD COA 2.43056
90 1GQ2 NAP 2.43056
91 3CGB FAD 2.43056
92 1PN0 IPH 2.43056
93 4DPL NAP 2.43056
94 6F97 FAD 2.43056
95 1KEV NDP 2.43056
96 3GMB FAD 2.43056
97 4AVV CD 2.45098
98 4AVV GHE 2.45098
99 2F1K NAP 2.50896
100 2XVM SAH 2.51256
101 5Z21 NAI 2.51397
102 4D79 ATP 2.53623
103 1XXA ARG 2.5641
104 3CBG SAH 2.58621
105 3W9F I3P 2.69231
106 2P3V SRT 2.73438
107 3MB5 SAM 2.7451
108 3MQ2 SAH 2.75229
109 4GLL NAD 2.77778
110 1KEW NAD 2.77778
111 1KEW TYD 2.77778
112 1F8G NAD 2.77778
113 2DFV NAD 2.77778
114 1UP7 NAD 2.77778
115 1UWK URO 2.77778
116 1UWK NAD 2.77778
117 4OPC PGT 2.77778
118 4OPC FDA 2.77778
119 1X87 NAD 2.77778
120 3L9W AMP 2.77778
121 5H81 NAP 2.77778
122 3L9W GSH 2.77778
123 1LLU NAD 2.77778
124 1H2B NAJ 2.77778
125 1OMO NAD 2.77778
126 4TQG NDP 2.78638
127 5YRG BGC GLC 2.8169
128 4C2W ANP 2.86738
129 3EGI ADP 2.91262
130 2DC1 NAD 2.9661
131 5X68 FAD 3.06905
132 4NON GDP 3.07692
133 5N5D SAM 3.09735
134 3C1O NAP 3.11526
135 3A4V PYR 3.125
136 3A4V NAD 3.125
137 4LHD GLY 3.125
138 1MV8 NAD 3.125
139 1H9A NAP 3.125
140 2JHP SAH 3.125
141 2C7G FAD 3.125
142 5MPT SAH 3.125
143 2C7G ODP 3.125
144 4DFU QUE 3.125
145 5THY SAH 3.125
146 1NVM NAD 3.125
147 5WP4 SAH 3.125
148 2VHW NAI 3.125
149 2IF8 ADP 3.125
150 1BXG NAD 3.125
151 1J5P NAD 3.16206
152 1I2B USQ 3.21782
153 1I2B UPG 3.21782
154 1I2B NAD 3.21782
155 5U5N NAD 3.22581
156 4NYT PC 3.22581
157 2VT3 ATP 3.25581
158 1SW1 PBE 3.27273
159 4CNK FAD 3.32481
160 1PL6 NAD 3.47222
161 3ICS ADP 3.47222
162 3ICT ADP 3.47222
163 5OCM NAP 3.47222
164 5BUK FAD 3.47222
165 3H5N ATP 3.47222
166 5BVA FAD 3.47222
167 1E1M FAD 3.47222
168 1E1M NAP 3.47222
169 1CER NAD 3.47222
170 2P41 SAH 3.47222
171 1PL6 572 3.47222
172 5K0A FAD 3.47222
173 3GGF GVD 3.47222
174 5YAK FMN 3.47222
175 1YY5 FAD 3.47222
176 3ICR FAD 3.47222
177 1REO FAD 3.47222
178 4Z4P SAH 3.61446
179 3EVG SAH 3.63636
180 1BXK NAD 3.81944
181 5YEC ATP 3.81944
182 5NUF NAD 3.81944
183 1LTH NAD 3.81944
184 5NUE NAD 3.81944
185 1R6D NAD 3.81944
186 5LD5 NAD 3.81944
187 6G7N DGL 3.81944
188 4RQU NAD 3.81944
189 4AP3 NAP 3.81944
190 4AP3 FAD 3.81944
191 1R6D DAU 3.81944
192 4OM8 NAD 3.81944
193 1V59 NAD 3.81944
194 1T10 F6P 3.81944
195 5X9D 80F 3.81944
196 1GR0 NAD 3.81944
197 1V59 FAD 3.81944
198 5J5Z FAD 3.81944
199 4MIG G3F 3.81944
200 2PT9 2MH 3.81944
201 2HQM FAD 3.81944
202 5KZD RCJ 3.81944
203 1GZ4 ATP 3.81944
204 2I7C AAT 3.88693
205 1E6E FAD 3.90625
206 6GAS FAD 3.92749
207 1R18 SAH 3.96476
208 3DUW SAH 4.03587
209 1P77 ATR 4.04412
210 5CUQ NSC 4.11985
211 5ZEC NAP 4.16667
212 5MSO NAP 4.16667
213 2FR1 NDP 4.16667
214 1N7G NDP 4.16667
215 1N7G GDR 4.16667
216 5KKA 6V0 4.16667
217 3VPH NAD 4.16667
218 3VPH OXM 4.16667
219 6BII NAP 4.16667
220 6C4N NAP 4.16667
221 5Z20 NAI 4.16667
222 3KB6 NAD 4.16667
223 5U5G NAP 4.16667
224 1GET NAP 4.16667
225 3FPZ AHZ 4.16667
226 2B5W NAP 4.16667
227 2RAB FAD 4.16667
228 2RAB NAD 4.16667
229 5A04 BGC 4.16667
230 5A04 NDP 4.16667
231 1TE2 PGA 4.16667
232 1GET FAD 4.16667
233 4M52 FAD 4.16667
234 1SC6 NAD 4.16667
235 2FWP ICR 4.37158
236 4PIV NDP 4.39394
237 5A1T NAI 4.51389
238 5A1T OXM 4.51389
239 3ABI NAD 4.51389
240 1WDK NAD 4.51389
241 2GZ3 NAP 4.51389
242 2C5A GDC 4.51389
243 2C5A NAD 4.51389
244 4Y9D NAI 4.51389
245 5ZI2 NAD 4.51389
246 3TTM PUT 4.51389
247 4L8V NAP 4.51389
248 5ZI2 ADP 4.51389
249 6AIN FAD 4.51389
250 1SAY PYR 4.51389
251 1LDM NAD 4.51389
252 4RSL FAD 4.51389
253 3O7W SAM 4.51389
254 3X01 AMP 4.51389
255 2BRY FAD 4.51389
256 3NKS FAD 4.51389
257 4TXI FAD 4.51389
258 4R5M NAP 4.51389
259 5X20 NAD 4.51389
260 5DNK SAH 4.51389
261 5VN0 FAD 4.51389
262 4JLS 3ZE 4.60526
263 1JNR FAD 4.66667
264 4PVD NDP 4.86111
265 5OJL TXP 4.86111
266 3V1Y NAD 4.86111
267 1J0X NAD 4.86111
268 3LZW FAD 4.86111
269 3LZW NAP 4.86111
270 3NJ4 NAD 4.86111
271 3NJ4 AFX 4.86111
272 2NU8 COA 4.86111
273 1HKU NAD 4.86111
274 1P31 EPU 4.86111
275 4UCI SAM 4.86111
276 1MUU NAD 4.86111
277 2JB2 FAD 4.86111
278 2JB2 PHE 4.86111
279 3TTN SPD 4.86111
280 3ZNN FAD 4.86111
281 3ZNN 4WL 4.86111
282 3RFV NAI 4.86891
283 3RFV 15L 4.86891
284 1H82 GZZ 4.87288
285 1H82 FAD 4.87288
286 1APZ ASP 4.96454
287 1EJ0 SAM 5
288 3R51 MMA 5
289 1WMA AB3 5.07246
290 1WMA NDP 5.07246
291 3QX9 ATP 5.07246
292 5K4W NAI 5.20833
293 1GV0 NAD 5.20833
294 5K4W THR 5.20833
295 5AOV NAP 5.20833
296 3HQ9 OXL 5.20833
297 4PLG OXM 5.20833
298 4PLG NAI 5.20833
299 5JJR SAH 5.20833
300 1YQZ FAD 5.20833
301 2B4R NAD 5.20833
302 2B4R AES 5.20833
303 5JCA FAD 5.20833
304 5JCA NDP 5.20833
305 1SQF SAM 5.20833
306 3LAD FAD 5.20833
307 5IN4 6CK 5.21978
308 5IN4 GDP 5.21978
309 5IN4 NAP 5.21978
310 2YG3 FAD 5.29801
311 5L95 AMP 5.37634
312 4PLT NAI 5.43807
313 4PLT OXM 5.43807
314 3WV8 ATP 5.50459
315 3KO8 NAD 5.55556
316 1GUZ NAD 5.55556
317 1UDB UFG 5.55556
318 1UDB NAD 5.55556
319 1DKU AP2 5.55556
320 5AHO TLA 5.55556
321 5M90 JIF 5.55556
322 5KOX RFP 5.55556
323 5KOX FAD 5.55556
324 5JAQ NAI 5.55556
325 1BW9 NAD 5.55556
326 1C1X NAD 5.55556
327 6D6Y SAH 5.55556
328 2QA1 FAD 5.55556
329 5WGR FAD 5.55556
330 4W6Z 8ID 5.55556
331 2I3G NAP 5.55556
332 2IVD FAD 5.55556
333 6F7L FAD 5.55556
334 1X7D ORN 5.55556
335 5U8U FAD 5.55556
336 3G5S FAD 5.55556
337 1X7D NAD 5.55556
338 1L7E NAI 5.55556
339 3WGT QSC 5.55556
340 3WGT FAD 5.55556
341 1C0I BE2 5.55556
342 1C0I FAD 5.55556
343 5THZ SAH 5.55556
344 2IID FAD 5.55556
345 2IID PHE 5.55556
346 1LUA NAP 5.57491
347 1RM4 NDP 5.63798
348 4CJX NAP 5.64263
349 4KOA NDP 5.70571
350 1LSS NAD 5.71429
351 1XHC FAD 5.72207
352 2BKA NDP 5.78512
353 5V6F MAN BMA MAN 5.7971
354 4XQC 13D 5.89474
355 4XQC NAD 5.89474
356 4HXY NDP 5.90278
357 1RKX NAD 5.90278
358 2V6G NAP 5.90278
359 2C29 NAP 5.90278
360 2C29 DQH 5.90278
361 2CVQ NDP 5.90278
362 1WP4 NDP 5.90278
363 1YKJ PHB 5.90278
364 1YKJ FAD 5.90278
365 1RM0 D6P 5.90278
366 1RM0 NAI 5.90278
367 2QRK AMP 5.90278
368 3H9E NAD 5.90278
369 2RGJ FAD 5.90278
370 4YMH SAH 5.90278
371 1V8B NAD 5.90278
372 2CVZ NDP 5.90278
373 4WNP 3RJ 5.92335
374 1F8F NAD 5.92992
375 5BSZ SAH 6
376 3G2O SAM 6.02007
377 3FSY SCA 6.0241
378 2JHF NAD 6.14973
379 2WA2 SAM 6.15942
380 3LU1 NAD 6.25
381 5MLR GRQ 6.25
382 5MLR NAP 6.25
383 4ZGS NAD 6.25
384 1SB8 NAD 6.25
385 1SB8 UD2 6.25
386 3OJO NAD 6.25
387 1X14 NAD 6.25
388 3O9Z AKG 6.25
389 3O9Z NAD 6.25
390 6C4T NA7 6.25
391 1PZG A3D 6.25
392 1Q0H NDP 6.25
393 1Q0H FOM 6.25
394 2DKH FAD 6.25
395 3OND ADN 6.25
396 3OND NAD 6.25
397 2DKH 3HB 6.25
398 6FHO FAD 6.25
399 5HSA FAS 6.25
400 4D04 NAP 6.25
401 4D04 FAD 6.25
402 4IV9 FAD 6.25
403 5G3U FDA 6.25
404 5G3U ITW 6.25
405 5N0J FAD 6.25
406 1ZQ9 SAM 6.31579
407 3JWH SAH 6.45161
408 3AB1 FAD 6.59722
409 1OC2 TDX 6.59722
410 1OC2 NAD 6.59722
411 1DJN ADP 6.59722
412 1JQ3 AAT 6.59722
413 1GTE FAD 6.59722
414 3AXB PRO 6.59722
415 1O0S NAI 6.59722
416 1EZ4 NAD 6.59722
417 3AXB FAD 6.59722
418 4KIB SAH 6.59722
419 1O94 ADP 6.59722
420 2AJH MET 6.63265
421 5T9F TYR 6.64207
422 5T9F NAP 6.64207
423 5T9E NAP 6.64207
424 1B8U NAD 6.68693
425 1B8U OAA 6.68693
426 1I36 NAP 6.81818
427 1KYQ NAD 6.93431
428 4ZRN NAD 6.94444
429 1RPN NDP 6.94444
430 2HJR APR 6.94444
431 2PK3 A2R 6.94444
432 4ZRN UPG 6.94444
433 1T26 GBD 6.94444
434 1T26 NAI 6.94444
435 2A92 NAI 6.94444
436 3UOY FAD 6.94444
437 3UOY NAP 6.94444
438 5ERG SAM 6.94444
439 5MIT NAP 6.94444
440 5MIT FAD 6.94444
441 5M67 NAD 6.94444
442 5M67 3D1 6.94444
443 5M67 ADE 6.94444
444 1LSH PLD 6.94444
445 4BC5 5FX 6.94444
446 2DT5 NAD 7.109
447 2DBZ NAP 7.18563
448 1LDN NAD 7.29167
449 5XNC MTA 7.29167
450 5KVS NAP 7.29167
451 1UXG FUM 7.29167
452 1UXG NAD 7.29167
453 5YB7 FAD 7.29167
454 5XVH NAP 7.29167
455 5YB7 ORN 7.29167
456 4MOP 2H5 7.29167
457 4JNA FAD 7.29167
458 1KJ8 GAR 7.29167
459 4B7X NAP 7.29167
460 2CUL FAD 7.32759
461 4JK3 NAD 7.33591
462 4J4H 1J1 7.33591
463 4J4H NAI 7.33591
464 1OMZ UD2 7.50853
465 3RGG AIR 7.54717
466 1TZD ADP 7.63636
467 4J1Q NDP 7.63889
468 4EUE NAI 7.63889
469 5UR0 NAD 7.63889
470 1EBF NAD 7.63889
471 5N2I NAP 7.63889
472 6A3J NAI 7.63889
473 3SSO SAH 7.63889
474 4NEC SAH 7.95455
475 4U7W NDP 7.98611
476 1D7O TCL 7.98611
477 1D7O NAD 7.98611
478 5XWV NDP 7.98611
479 5XWV 8H6 7.98611
480 5DF1 58X 7.98611
481 5DF1 NAP 7.98611
482 3BAZ NAP 7.98611
483 5MZI FYK 7.98611
484 5MZI FAD 7.98611
485 5Y77 FAD 7.98611
486 3A16 PXO 7.98611
487 5KMS NAD 7.98611
488 3GCZ SAM 8.15603
489 2D2I NAP 8.1579
490 2XYQ SAH 8.19672
491 3KLJ FAD 8.31169
492 1Z45 NAD 8.33333
493 1GY8 NAD 8.33333
494 1EQ2 NAP 8.33333
495 5BJX NAD 8.33333
496 5BJX UDP 8.33333
497 1U8X NAD 8.33333
498 1CF2 NAP 8.33333
499 4NTC FAD 8.33333
500 1SOW NAD 8.53659
501 1DCP HBI 8.65385
502 6BWL NAD 8.68056
503 1V35 NAI 8.68056
504 2PV7 NAD 8.68056
505 1RJW ETF 8.68056
506 1EK6 NAI 9.02778
507 1EK6 UPG 9.02778
508 3OA2 NAD 9.02778
509 2UYQ SAM 9.02778
510 6DNT NAD 9.375
511 3H8V ATP 9.375
512 5MDH NAD 9.375
513 4MDH NAD 9.375
514 1E5Q NDP 9.375
515 4GKV NAD 9.375
516 4E13 NAD 9.54064
517 1VM6 NAD 9.64912
518 2GN4 UD1 9.72222
519 2GN4 NDP 9.72222
520 5N6C NAD 9.72222
521 3CIF NAD 9.72222
522 6GAR FAD 9.72222
523 3CIF G3H 9.72222
524 4YRY FAD 9.72222
525 2BMB PMM 9.72222
526 2GCG NDP 9.72222
527 3ORF NAD 9.96016
528 1ORR NAD 10.0694
529 1TI7 NAP 10.0694
530 2VUT NAD 10.0694
531 5J60 FAD 10.0694
532 1YS4 NAP 10.0694
533 5ZZ6 ADP 10.0962
534 5ZZ6 NAD 10.0962
535 5X2N ALA 10.1382
536 1A5Z NAD 10.3448
537 3AD8 NAD 10.3448
538 5J32 IPM 10.4167
539 4X9M FAD 10.4167
540 2WEL K88 10.6667
541 3EJ0 11X 10.7143
542 4R1S NAP 10.7639
543 6EL3 NAP 10.7639
544 4YSX FAD 10.8974
545 2Q1S NAI 11.1111
546 3GFB NAD 11.1111
547 1FP1 SAH 11.1111
548 5UAV TFB 11.1111
549 5F8F SFG 11.1111
550 5UAV NDP 11.1111
551 2R4J FAD 11.1111
552 2R4J 13P 11.1111
553 5YRJ BGC GLC 11.2676
554 5YRM BGC GLC 11.2676
555 5GT9 NAP 11.4068
556 4M1U A2G MBG 11.4286
557 5Y1G NAD 11.4583
558 5Y1G AKB 11.4583
559 4G5H NAP 11.4583
560 4G5H UD7 11.4583
561 2IZ1 ATR 11.4583
562 6AA8 NAD 11.4583
563 1Y1P NMN AMP PO4 11.8056
564 3A06 NDP 11.8056
565 2PZM UDP 11.8056
566 2PZM NAD 11.8056
567 3A06 FOM 11.8056
568 1GAD NAD 11.8056
569 4E5N NAD 11.8056
570 1V47 ADX 11.8056
571 3WMX NAD 12.1528
572 2EXX NAP 12.1528
573 4K5S PM0 12.1528
574 4K5S FAD 12.1528
575 1C3V NDP 12.2449
576 2Q1W NAD 12.5
577 2GSD NAD 12.5
578 1HYE NAP 12.5
579 4JDR FAD 12.8472
580 3LKZ SFG 12.8472
581 4Z0H NAD 12.8472
582 2QV7 ADP 12.8472
583 4EIP FAD 12.8472
584 2X6T NAP 13.1944
585 2HK9 ATR 13.1944
586 6C4M NAP 13.1944
587 2HK9 NAP 13.1944
588 5DN9 NAD 13.1944
589 2OOR NAD 13.2184
590 1E7S NAP 13.5417
591 2Y6Q I7T 13.5417
592 2NAD NAD 13.5417
593 2Y6Q FAD 13.5417
594 1DLJ UGA 13.5417
595 1DLJ NAI 13.5417
596 4D3F NAP 13.8889
597 2VYN NAD 13.8889
598 2HMT NAI 13.8889
599 1DSS NAD 13.8889
600 2GUC MAN 13.9344
601 2GUD MAN 13.9344
602 2GUD BMA 13.9344
603 2NU5 NAG 13.9344
604 2NUO BGC 13.9344
605 2HYR BGC GLC 13.9344
606 2HYQ MAN MAN 13.9344
607 4XYB NDP 14.2361
608 1HDR NAD 14.3443
609 5Z75 NAD 14.5833
610 3O26 NDP 14.9306
611 3CH6 311 15.035
612 3CH6 NAP 15.035
613 4K26 NDP 15.2174
614 4K26 SFF 15.2174
615 5L53 NAP 15.2778
616 5L4S NAP 15.2778
617 5L4S 6KX 15.2778
618 1VL0 NAI 15.2778
619 5WP5 SAH 15.2778
620 1MFI FHC 15.7895
621 3QV1 NAD 15.8537
622 1DQN IMU 16.087
623 5O98 NAP 17.0139
624 4O1M NAD 17.0139
625 2F5Z FAD 17.1875
626 5L4L NAP 17.7083
627 1GZ6 NAI 17.7083
628 5L4L 7OX 17.7083
629 1SNY NAP 17.9775
630 5TCI MLI 18.4028
631 4J36 FAD 18.75
632 4J36 1HR 18.75
633 2VTD LKM 19.0972
634 5OOH 9ZZ 19.4175
635 5OOH NAP 19.4175
636 3GGO ENO 19.4444
637 3GGO NAI 19.4444
638 1FK8 NAD 19.4553
639 4ZU3 4SD 20.7048
640 3KIF GDL 20.7547
641 2DKN NAI 20.7843
642 5WQP NAP 20.9402
643 5WQP NCA 20.9402
644 4YAC NAI 21.2121
645 5I7S E9P 21.3768
646 5I7S NAD 21.3768
647 1XSE NDP 21.6949
648 5EES NAP 21.8623
649 5G4L NDP 22.028
650 3KIH GDL 23.7113
651 2Q46 NAP 25.6917
652 1A27 NAP 26.7361
653 3HB5 NAP 26.7361
654 4YAG NAI 27.4306
655 1N5D NDP 27.7778
656 4Q9N NAI 28.1879
657 5TC4 NAD 28.4722
658 1ZBQ NAD 29.5139
659 4J7U YTZ 29.8611
660 4J7U NAP 29.8611
661 3RJ5 NAD 31.4961
662 2BD0 NAP 31.9672
663 1OAA OAA 32.0463
664 5GWT NAD 34.1727
665 5GWT SIN 34.1727
666 3TN7 NJP 35.0195
667 2GDZ NAD 35.9551
668 1Z6Z NAP 36.5248
669 1W8D NAP 37.7483
670 1W73 NAP 37.7483
671 4FC7 NAP 38.6282
672 4FC7 COA 38.6282
673 4D42 W0I 39.0071
674 4D42 NAP 39.0071
675 1W6U NAP 39.0728
676 2BGM NAJ 39.2086
677 2PD4 DCN 39.6364
678 2PD4 NAD 39.6364
679 3ZV6 NAD 39.8577
680 3ZV6 4HB 39.8577
681 3V1U NAD 39.9306
682 4OSP NAP 40.3042
683 3OIG NAD 40.6015
684 5OVL NAP 40.625
685 5EJ2 NAD 40.625
686 4O0L NDP 40.7273
687 3GEG NAD 41.2955
688 1BDB NAD 41.5162
689 1JA9 NDP 41.6058
690 1NNU NAD 41.6667
691 1NNU TCT 41.6667
692 3WXB NDP 41.9355
693 1U7T TDT 42.1456
694 1E3W NAD 42.1456
695 1U7T NAD 42.1456
696 3RKR NAP 42.3664
697 5YSS NAD 42.5781
698 6F9Q NAD 42.6471
699 1E6W NAD 42.6923
700 5Z2L NDP 42.8571
701 1QG6 NAD 42.9119
702 1QG6 TCL 42.9119
703 5CG1 NAD BBN 43.4028
704 4OHU 2TK 43.4028
705 4OHU NAD 43.4028
706 1NFQ NAI 43.4615
707 2Q2V NAD 43.5294
708 2WYV NAD 43.6782
709 1HDC CBO 43.7008
710 2JAH NDP 43.7247
711 4KWI NAP 43.7262
712 4KWI 1TJ 43.7262
713 1IY8 NAD 43.8202
714 4ITU NAI 43.8662
715 4ITU 1HS 43.8662
716 3OJF NDP 43.9689
717 3OJF IMJ 43.9689
718 1YXM ADE 44.0972
719 1UZN NAP 44.1296
720 2JAP NDP 44.1296
721 1G0N NDP 44.1696
722 1G0N PHH 44.1696
723 1X1T NAD 44.2308
724 3ICC NAP 44.3137
725 3VZS NAP 44.358
726 3VZS CAA 44.358
727 3QWI NAP 44.4444
728 3QWI CUE 44.4444
729 3A28 NAD 44.5736
730 4FN4 NAD 44.8819
731 5OJI NAP 45
732 5OJI ISN 45
733 1AE1 NAP 45.0549
734 5O42 NAD 45.2555
735 5O42 BGC 45.2555
736 5O42 9JW 45.2555
737 5B4T 3HR 45.3846
738 5B4T NAD 45.3846
739 2ZAT NAP 45.3846
740 5EPO NAP 45.4198
741 4ZA2 NAD 45.4545
742 1XG5 NAP 45.5197
743 4RF2 NAP 45.5882
744 5WUW NAP 45.6446
745 5OVK NDP 45.7031
746 2DTX BMA 45.8333
747 2RH4 EMO 45.8484
748 6CI9 NAP 45.9459
749 3AFN NAP 46.124
750 1ZEM NAD 46.1832
751 3NUG NAD 46.5587
752 1UAY ADN 46.6942
753 5T2U NAP 46.7742
754 1VL8 NAP 46.8165
755 3O03 NAP 46.875
756 2AE2 NAP 46.9231
757 2AE2 PTO 46.9231
758 2EWM NAD 46.988
759 4URF NAD 47.1774
760 4URF 1PS 47.1774
761 3AY6 NAI 47.2119
762 3AY6 BGC 47.2119
763 1O5I NAD 47.3896
764 1ZK4 NAP 47.4104
765 1ZK4 AC0 47.4104
766 1H5Q NAP 47.5472
767 2CFC NAD 47.6
768 2WSB NAD 47.6378
769 1XKQ NDP 47.8571
770 5FFF NAP 47.8599
771 5FFF 5XC 47.8599
772 2B4Q NAP 48.1884
773 1PR9 NAP 48.3607
774 3D3W NAP 48.3607
775 3U4C NDP 48.3986
776 4NBW NAD 48.6381
777 4QED NAP 48.7903
778 3OID NDP 48.8372
779 4NBT NAD 49.1667
780 2AG5 NAD 49.187
781 1GEE NAD 49.4253
782 5FEU NAP 49.6528
783 4NBU NAI 50
Pocket No.: 2; Query (leader) PDB : 4CM9; Ligand: YGL; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 4cm9.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5A89 FMN None
2 5A89 ADP None
3 6F5W KG1 0.694444
4 3FV1 DYH 1.95312
5 5M4Q PRO 2.43056
6 4TQG NDP 2.78638
7 2VHW NAI 3.125
8 1NVM NAD 3.125
9 2J62 GSZ 3.47222
10 3H5N ATP 3.47222
11 1FC4 AKB PLP 3.81944
12 1DUV PSQ 4.86111
13 6FYZ EBE 6.25
14 1GTE FMN 6.59722
15 1GTE IUR 6.59722
16 5XWV 8H6 7.98611
17 5XWV NDP 7.98611
18 3AI7 TPP 7.98611
19 3MWS 017 8.08081
20 6C3C EJ1 8.33333
21 4IO2 GLU 12.0968
22 5O4J SAH 14.9635
23 5O4J 9KH 14.9635
24 3CH6 311 15.035
25 3CH6 NAP 15.035
26 4K26 SFF 15.2174
27 5CMK GLU 17.3745
28 1XSE NDP 21.6949
29 5K2M ADP 22.6415
30 3HB5 E2B 26.7361
31 3RJ5 NAD 31.4961
32 5GWT SIN 34.1727
33 5GWT NAD 34.1727
34 3ZV6 NAD 39.8577
35 4OSP 2V4 40.3042
36 1U7T TDT 42.1456
37 2WYV NAD 43.6782
38 4KWI 1TJ 43.7262
39 4KWI NAP 43.7262
40 1X1T NAD 44.2308
41 3VZS CAA 44.358
42 3VZS NAP 44.358
43 3AI3 SOL 44.4867
44 5OJI ISN 45
45 2RH4 EMO 45.8484
46 6CI9 NAP 45.9459
47 6CI9 F3V 45.9459
48 2AE2 PTO 46.9231
49 3AY6 BGC 47.2119
50 1ZK4 AC0 47.4104
51 1ZK4 NAP 47.4104
52 2WSB NAD 47.6378
53 5FFF 5XC 47.8599
54 4NBW NAD 48.6381
55 1GEE NAD 49.4253
Pocket No.: 3; Query (leader) PDB : 4CM9; Ligand: NAP; Similar sites found with APoc: 43
This union binding pocket(no: 3) in the query (biounit: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2W8Q SIN 1.73611
2 3HAD NAD 1.73611
3 6A5K SAM 2.08333
4 3WLE NAD 2.08333
5 4RF7 ARG 2.43056
6 2EV9 SKM 2.6616
7 2EV9 NAP 2.6616
8 3SUC ATP 2.77778
9 6FDF SAH 2.77778
10 5LQ8 GB 2.83688
11 2ATJ BHO 3.47222
12 1RSG FAD 3.47222
13 3ICS FAD 3.47222
14 5OCQ CIT 3.50877
15 2W5Z SAH 3.64583
16 5BRT FAD 3.81944
17 5TS5 FAD 3.81944
18 5BRT CH9 3.81944
19 1QH9 LAC 3.87931
20 2VDV SAM 4.06504
21 3SQP FAD 4.16667
22 2A8X FAD 4.16667
23 1FUT 2GP 4.71698
24 4FWE FAD 5.90452
25 3PQC GDP 6.15385
26 1EYQ NAR 6.30631
27 4RDH AMP 6.59722
28 3TWO NDP 6.94444
29 1U3U BNF 6.94444
30 1U3U NAD 6.94444
31 1Z6K OAA 7.29167
32 4CJN QNZ 9.02778
33 2GAG NAD 10
34 4RKX 3S9 10.3448
35 5XHA FRU 11.1111
36 1NM5 NAD 11.33
37 3AYI HCI 12.1528
38 3AYI FAD 12.1528
39 5ODQ FAD 12.1528
40 5O4J PJL 14.9635
41 5O4J SAH 14.9635
42 5O4J 9KH 14.9635
43 2FKA BEF 17.8295
Pocket No.: 4; Query (leader) PDB : 4CM9; Ligand: YGL; Similar sites found with APoc: 22
This union binding pocket(no: 4) in the query (biounit: 4cm9.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4OMJ 2TX 1.43885
2 3A7R LAQ 2.08333
3 4I3V NAD 2.08333
4 6F3M NAD 2.08333
5 2B56 U5P 3.125
6 4XDA ADP 3.47222
7 4XDA RIB 3.47222
8 3ATY FMN 3.47222
9 5JFS 6K0 4.16667
10 2E5A LAQ 7.63889
11 3VPB ADP 7.63889
12 1EK6 UPG 9.02778
13 1EK6 NAI 9.02778
14 5ECP ATP 9.02778
15 2JDC CAO 12.3288
16 5O4J PJL 14.9635
17 3HB5 NAP 26.7361
18 3CY2 MB9 35.7143
19 5EPO TUD 45.4198
20 2AE2 NAP 46.9231
21 3AY6 NAI 47.2119
22 2CFC KPC 47.6
Pocket No.: 5; Query (leader) PDB : 4CM9; Ligand: NAP; Similar sites found with APoc: 13
This union binding pocket(no: 5) in the query (biounit: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1SL6 GAL NDG FUC 1.08696
2 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 2.77778
3 5Z2F NAP 3.39623
4 1F5V FMN 3.75
5 6AR9 3L4 4.04412
6 1XX4 BAM 4.98084
7 4BG4 ARG 5.20833
8 1OBB NAD 5.41667
9 5GSN NAP 6.59722
10 5GSN FAD 6.59722
11 6A56 LAT 7.31707
12 5TVI O8N 9.78261
13 1FMB HYB 15.3846
Pocket No.: 6; Query (leader) PDB : 4CM9; Ligand: YGL; Similar sites found with APoc: 100
This union binding pocket(no: 6) in the query (biounit: 4cm9.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3E2M E2M None
2 4GU5 FAD 1.38889
3 2IXB NAD 1.38889
4 3PJU C2E 2.00803
5 5JKG 6LF 2.08333
6 5FAL COA 2.43056
7 5FAL SKT 2.43056
8 5UR1 YY9 2.43056
9 1PFY MSP 2.43056
10 2XIQ MLC 2.43056
11 4PTN PYR 2.77778
12 3B7G ANP 3.04348
13 2VZZ SCA 3.21101
14 1I2B USQ 3.21782
15 1I2B UPG 3.21782
16 1I2B NAD 3.21782
17 5SYN 71T 3.4632
18 3IQE F42 3.88693
19 2FR1 NDP 4.16667
20 1N7G GDR 4.16667
21 1SG4 CO8 4.23077
22 4ZAD 4LU 4.51389
23 4XJC TTP 4.51977
24 2P1O IHP 5
25 2P1O NLA 5
26 1HFE CYS 5.20833
27 4G6I RS3 5.20833
28 1UDB NAD 5.55556
29 1UDB UFG 5.55556
30 4HXY NDP 5.90278
31 1YKF NAP 6.25
32 6GW1 CHO 6.25
33 3ZBQ GDP 6.59722
34 4ZRN UPG 6.94444
35 4ZRN NAD 6.94444
36 3BP1 GUN 7.29167
37 2Y7G AAE 7.80142
38 1A59 COA 7.98611
39 2FXU BID 8.33333
40 4NFE BEN 9.2827
41 1ORR NAD 10.0694
42 4R1S NAP 10.7639
43 2Q1S NAI 11.1111
44 5GT9 NAP 11.4068
45 5O96 SAM 11.4286
46 5BZ4 COA 12.5
47 4K26 NDP 15.2174
48 1M5B BN1 18.6312
49 2DKN NAI 20.7843
50 4J7U YTZ 29.8611
51 4J7U NAP 29.8611
52 2BD0 NAP 31.9672
53 1OAA OAA 32.0463
54 4FC7 NAP 38.6282
55 4FC7 COA 38.6282
56 1W6U NAP 39.0728
57 4OSP NAP 40.3042
58 5OVL NAP 40.625
59 4O0L NDP 40.7273
60 1JA9 NDP 41.6058
61 1U7T NAD 42.1456
62 1E3W NAD 42.1456
63 5YSS NAD 42.5781
64 1E6W NAD 42.6923
65 5Z2L NDP 42.8571
66 1QG6 TCL 42.9119
67 1QG6 NAD 42.9119
68 1NFQ NAI 43.4615
69 2Q2V NAD 43.5294
70 1HDC CBO 43.7008
71 2JAH NDP 43.7247
72 1IY8 NAD 43.8202
73 4ITU 1HS 43.8662
74 4ITU NAI 43.8662
75 1G0N NDP 44.1696
76 1G0N PHH 44.1696
77 3ICC NAP 44.3137
78 3QWI CUE 44.4444
79 3QWI NAP 44.4444
80 3A28 NAD 44.5736
81 5OJI NAP 45
82 1AE1 NAP 45.0549
83 5O42 BGC 45.2555
84 5O42 NAD 45.2555
85 5O42 9JW 45.2555
86 5B4T NAD 45.3846
87 5B4T 3HR 45.3846
88 2ZAT NAP 45.3846
89 5EPO NAP 45.4198
90 1XG5 NAP 45.5197
91 2DTX BMA 45.8333
92 3AFN NAP 46.124
93 3NUG NAD 46.5587
94 5T2U NAP 46.7742
95 2EWM NAD 46.988
96 1XKQ NDP 47.8571
97 5FFF NAP 47.8599
98 4QED NAP 48.7903
99 4NBT NAD 49.1667
100 2AG5 NAD 49.187
Pocket No.: 7; Query (leader) PDB : 4CM9; Ligand: NAP; Similar sites found with APoc: 13
This union binding pocket(no: 7) in the query (biounit: 4cm9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z3Y F2N 2.77778
2 4NZ6 DGL 3.81944
3 6H8S FSZ 4.16667
4 2FZW NAD 4.16667
5 4O48 ASP 4.51389
6 1MO9 FAD 4.51389
7 1MO9 KPC 4.51389
8 1WLJ U5P 4.7619
9 5GLT BGC GAL NAG GAL 5.98592
10 4WOE 3S5 6.25
11 2FHE GSH 7.87037
12 1RP0 AHZ 8.68056
13 3R75 PYR 12.8472
Pocket No.: