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Receptor
PDB id Resolution Class Description Source Keywords
3JQF 1.6 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITT RIAZINE-2,4,6-TRIAMINE (AX2) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIB TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMA J.MED.CHEM. V. 53 221 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:273;
A:274;
A:275;
C:271;
C:274;
D:273;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
AX2 A:270;
B:270;
C:272;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
126.12 C3 H6 N6 c1(nc...
D1D A:272;
B:272;
C:270;
D:272;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
152.235 C4 H8 O2 S2 C1[C@...
DTT A:271;
A:276;
B:271;
C:273;
D:271;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
GOL A:277;
C:275;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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
3JQF 1.6 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITT RIAZINE-2,4,6-TRIAMINE (AX2) 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 3JQF - AX2 C3 H6 N6 c1(nc(nc(n....
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 3JQF - AX2 C3 H6 N6 c1(nc(nc(n....
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 3JQF - AX2 C3 H6 N6 c1(nc(nc(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AX2 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 : 3JQF; Ligand: AX2; Similar sites found with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4MN3 ACE PHE ALA TYR M3L SER NH2 None
2 5EZU MYR None
3 2WQP WQP 1.38889
4 3FV1 DYH 1.95312
5 1KAE NAD 2.43056
6 4O4K 2PK 2.77778
7 1J49 NAD 3.6036
8 5ZEC NAP 4.16667
9 4JLS 3ZE 4.60526
10 4PVD NDP 4.86111
11 3E8N VRA 4.86111
12 3E8N ATP 4.86111
13 2FHK MFN 5.55556
14 2ZRU FMN 5.55556
15 1TB3 FMN 6.25
16 2Q8Z NUP 6.59722
17 3X27 TRP 6.59722
18 2XQQ SAC ARG GLY THR GLN THR GLU 6.74157
19 1IZO PAM 7.29167
20 4U7W NDP 7.98611
21 3GZ8 APR 10.4938
22 2PZM NAD 11.8056
23 2PZM UDP 11.8056
24 2Q1W NAD 12.5
25 1XSE NDP 21.6949
26 2EWM NAD 46.988
Pocket No.: 2; Query (leader) PDB : 3JQF; Ligand: AX2; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZPT FAD 2.43056
2 6C6O ENG 2.77778
3 3A4V PYR 3.125
4 5AMH EF2 3.2
5 2HZY DHJ 3.81944
6 1V9A SAH 8.78661
7 4PW9 MSS 13.2075
Pocket No.: 3; Query (leader) PDB : 3JQF; Ligand: NAP; Similar sites found with APoc: 773
This union binding pocket(no: 3) in the query (biounit: 3jqf.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN None
2 5CLO NS8 None
3 2WPB ZZI 1.04167
4 4BWL MN9 1.04167
5 4OM8 NAD 1.04167
6 1SL6 GAL NDG FUC 1.08696
7 1ZGA SAH 1.38889
8 5HXI FAD 1.38889
9 5HXI 5HN 1.38889
10 5E8J SAH 1.38889
11 3GMB FAD 1.38889
12 5E9W SAH 1.38889
13 5D4V SAH 1.49254
14 2IXB A2G 1.73611
15 6A0S NDP 1.73611
16 6A0S HSE 1.73611
17 2IXB NAD 1.73611
18 5AYV NAP 1.73611
19 5OC1 FAD 1.73611
20 3HAD NAD 1.73611
21 4DSG UDP 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 3E1T FAD 2.08333
31 2O4C NAD 2.08333
32 2YVJ NAI 2.08333
33 1KYZ SAH 2.08333
34 3I6I NDP 2.08333
35 1FUR MLT 2.08333
36 3CMC NAD 2.08333
37 3WQQ IB3 2.08333
38 3WQQ NDP 2.08333
39 2CDU ADP 2.08333
40 4XB2 HSE 2.08333
41 1VKO NAD 2.08333
42 2CDU FAD 2.08333
43 3NYC FAD 2.08333
44 3NYC IAR 2.08333
45 4KP7 NAP 2.08333
46 4KP7 1UQ 2.08333
47 5JE8 NAD 2.08333
48 3K7M FAD 2.08333
49 3WLE NAD 2.08333
50 2YVF NAD 2.08333
51 2YVF FAD 2.08333
52 2JL1 NAP 2.09059
53 2WA2 SAM 2.17391
54 5I39 FAD 2.20588
55 1ORR NAD 2.43056
56 2YY7 NAD 2.43056
57 4ZVV GN0 2.43056
58 4ZVV NAD 2.43056
59 1WVG APR 2.43056
60 1V6A TRE 2.43056
61 1PJS NAD 2.43056
62 9LDT NAD 2.43056
63 9LDB NAD 2.43056
64 1O6Z NAD 2.43056
65 1E3I CXF 2.43056
66 2Q7V FAD 2.43056
67 6CEP NAD 2.43056
68 2ZJ1 ARJ 2.43056
69 4RF7 ARG 2.43056
70 2ZJ1 NAD 2.43056
71 6CEP OXM 2.43056
72 5EZ7 FAD 2.43056
73 3RNM FAD 2.43056
74 1GPE FAD 2.43056
75 1PN0 IPH 2.43056
76 1PN0 FAD 2.43056
77 3OZ2 FAD 2.43056
78 4OOE FOM 2.43056
79 6F97 FAD 2.43056
80 1U1I NAD 2.43056
81 4OOE NDP 2.43056
82 1HDG NAD 2.43056
83 3CGD NAD 2.43056
84 4DPL NAP 2.43056
85 3CGB FAD 2.43056
86 1PS9 FAD 2.43056
87 2VVL FAD 2.43056
88 1GQ2 NAP 2.43056
89 3CGD COA 2.43056
90 2VVM FAD 2.43056
91 5MBX FAD 2.43056
92 5MBX SP5 2.43056
93 4AVV CD 2.45098
94 2F1K NAP 2.50896
95 2XVM SAH 2.51256
96 5Z21 NAI 2.51397
97 4D79 ATP 2.53623
98 3CBG SAH 2.58621
99 2EV9 SKM 2.6616
100 2EV9 NAP 2.6616
101 3W9F I3P 2.69231
102 4GLL NAD 2.77778
103 1KEW NAD 2.77778
104 1KEW TYD 2.77778
105 1B8U NAD 2.77778
106 1F8G NAD 2.77778
107 1UWK URO 2.77778
108 1UWK NAD 2.77778
109 4OPC FDA 2.77778
110 4OPC PGT 2.77778
111 2DFV NAD 2.77778
112 3L9W AMP 2.77778
113 1UP7 NAD 2.77778
114 5H81 NAP 2.77778
115 1LLU NAD 2.77778
116 1X87 NAD 2.77778
117 1H2B NAJ 2.77778
118 1B8U OAA 2.77778
119 2Z3Y F2N 2.77778
120 3CTY FAD 2.77778
121 3L9W GSH 2.77778
122 1OMO NAD 2.77778
123 4TQG NDP 2.78638
124 4C2W ANP 2.86738
125 2DC1 NAD 2.9661
126 5X68 FAD 3.06905
127 5N5D SAM 3.09735
128 3C1O NAP 3.11526
129 3A4V PYR 3.125
130 3A4V NAD 3.125
131 1GV0 NAD 3.125
132 2VHW NAI 3.125
133 4LHD GLY 3.125
134 1MV8 NAD 3.125
135 2C7G FAD 3.125
136 2C7G ODP 3.125
137 1H9A NAP 3.125
138 1BXG NAD 3.125
139 2IF8 ADP 3.125
140 4DFU QUE 3.125
141 5EOW FAD 3.125
142 1NVM NAD 3.125
143 3L4S NAD 3.125
144 3L4S 3PG 3.125
145 1J5P NAD 3.16206
146 1I2B USQ 3.21782
147 1I2B NAD 3.21782
148 1I2B UPG 3.21782
149 4NYT PC 3.22581
150 2VT3 ATP 3.25581
151 1SW1 PBE 3.27273
152 4CNK FAD 3.32481
153 1PL6 NAD 3.47222
154 3ICS ADP 3.47222
155 3ICT ADP 3.47222
156 5BUK FAD 3.47222
157 5OCM NAP 3.47222
158 5BVA FAD 3.47222
159 3H5N ATP 3.47222
160 1E1M FAD 3.47222
161 1E1M NAP 3.47222
162 5K0A FAD 3.47222
163 2P41 SAH 3.47222
164 1CER NAD 3.47222
165 1REO FAD 3.47222
166 1YY5 FAD 3.47222
167 1RSG FAD 3.47222
168 2E5V FAD 3.47222
169 5YAK FMN 3.47222
170 5FJN FAD 3.47222
171 5FJN BE2 3.47222
172 1PL6 572 3.47222
173 3EVG SAH 3.63636
174 1BXK NAD 3.81944
175 1LTH NAD 3.81944
176 5YEC ATP 3.81944
177 5NUF NAD 3.81944
178 5NUE NAD 3.81944
179 4AP3 NAP 3.81944
180 4AP3 FAD 3.81944
181 5LD5 NAD 3.81944
182 6G7N DGL 3.81944
183 4RQU NAD 3.81944
184 1R6D NAD 3.81944
185 5X9D 80F 3.81944
186 1V59 NAD 3.81944
187 1V59 FAD 3.81944
188 5J5Z FAD 3.81944
189 1GR0 NAD 3.81944
190 2HQM FAD 3.81944
191 1R6D DAU 3.81944
192 5BRT CH9 3.81944
193 5BRT FAD 3.81944
194 1GZ4 ATP 3.81944
195 5TS5 FAD 3.81944
196 5KZD RCJ 3.81944
197 4MIG G3F 3.81944
198 1TDF NAP 3.81944
199 4ZCC NAI 3.81944
200 4ZCC FAD 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 6AR9 3L4 4.04412
207 2FR1 NDP 4.16667
208 5ZEC NAP 4.16667
209 1N7G NDP 4.16667
210 5MSO NAP 4.16667
211 1N7G GDR 4.16667
212 3VPH NAD 4.16667
213 3VPH OXM 4.16667
214 5KKA 6V0 4.16667
215 6BII NAP 4.16667
216 3T31 DCQ 4.16667
217 3T31 FAD 4.16667
218 3KB6 NAD 4.16667
219 3SQP FAD 4.16667
220 6C4N NAP 4.16667
221 2B5W NAP 4.16667
222 5Z20 NAI 4.16667
223 3FPZ AHZ 4.16667
224 1GET NAP 4.16667
225 2RAB NAD 4.16667
226 2RAB FAD 4.16667
227 5U5G NAP 4.16667
228 1SC6 NAD 4.16667
229 5A04 NDP 4.16667
230 5A04 BGC 4.16667
231 1TE2 PGA 4.16667
232 1GET FAD 4.16667
233 2A8X FAD 4.16667
234 4M52 FAD 4.16667
235 3QVP FAD 4.16667
236 4CS9 AMP 4.2328
237 2FWP ICR 4.37158
238 4PIV NDP 4.39394
239 5A1T NAI 4.51389
240 3ABI NAD 4.51389
241 5A1T OXM 4.51389
242 2GZ3 NAP 4.51389
243 2C5A GDC 4.51389
244 2C5A NAD 4.51389
245 1WDK NAD 4.51389
246 4L8V NAP 4.51389
247 3TTM PUT 4.51389
248 6AIN FAD 4.51389
249 1SAY PYR 4.51389
250 2BRY FAD 4.51389
251 4TXI FAD 4.51389
252 5ZI2 NAD 4.51389
253 3NKS FAD 4.51389
254 1LDM NAD 4.51389
255 4Y9D NAI 4.51389
256 4RSL FAD 4.51389
257 1MO9 FAD 4.51389
258 5ZI2 ADP 4.51389
259 3X01 AMP 4.51389
260 5VN0 FAD 4.51389
261 3O7W SAM 4.51389
262 1MO9 KPC 4.51389
263 4JLS 3ZE 4.60526
264 1JNR FAD 4.66667
265 4PVD NDP 4.86111
266 5OJL TXP 4.86111
267 3V1Y NAD 4.86111
268 3LZW FAD 4.86111
269 3LZW NAP 4.86111
270 3NJ4 AFX 4.86111
271 3NJ4 NAD 4.86111
272 1HKU NAD 4.86111
273 1J0X NAD 4.86111
274 2JB2 FAD 4.86111
275 2JB2 PHE 4.86111
276 1ZK7 FAD 4.86111
277 4BV6 FAD 4.86111
278 1MUU NAD 4.86111
279 1QO8 FAD 4.86111
280 3RFV NAI 4.86891
281 3RFV 15L 4.86891
282 1H82 GZZ 4.87288
283 1H82 FAD 4.87288
284 3QX9 ATP 5.07246
285 5K4W NAI 5.20833
286 4PLG NAI 5.20833
287 4PLG OXM 5.20833
288 5K4W THR 5.20833
289 5AOV NAP 5.20833
290 2B4R NAD 5.20833
291 5JCA FAD 5.20833
292 5JCA NDP 5.20833
293 2B4R AES 5.20833
294 3LAD FAD 5.20833
295 1YQZ FAD 5.20833
296 4BG4 ARG 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 3WV8 ATP 5.50459
304 3KO8 NAD 5.55556
305 1GUZ NAD 5.55556
306 1DKU AP2 5.55556
307 5KOX FAD 5.55556
308 5KOX RFP 5.55556
309 1UDB NAD 5.55556
310 1UDB UFG 5.55556
311 2QA1 FAD 5.55556
312 5WGR FAD 5.55556
313 2IVD FAD 5.55556
314 5M90 JIF 5.55556
315 6F7L FAD 5.55556
316 1BW9 NAD 5.55556
317 3G5S FAD 5.55556
318 1C1X NAD 5.55556
319 5U8U FAD 5.55556
320 2IID FAD 5.55556
321 2IID PHE 5.55556
322 1X7D ORN 5.55556
323 1RYI GOA 5.55556
324 1X7D NAD 5.55556
325 2I3G NAP 5.55556
326 1RYI FAD 5.55556
327 4W6Z 8ID 5.55556
328 1L7E NAI 5.55556
329 6D6Y SAH 5.55556
330 5JAQ NAI 5.55556
331 1RM4 NDP 5.63798
332 4CJX NAP 5.64263
333 4KOA NDP 5.70571
334 1LSS NAD 5.71429
335 1XHC FAD 5.72207
336 2BKA NDP 5.78512
337 4XQC 13D 5.89474
338 4XQC NAD 5.89474
339 1RKX NAD 5.90278
340 4HXY NDP 5.90278
341 2V6G NAP 5.90278
342 2C29 NAP 5.90278
343 2C29 DQH 5.90278
344 1YKJ PHB 5.90278
345 1YKJ FAD 5.90278
346 2CVQ NDP 5.90278
347 3H9E NAD 5.90278
348 1RM0 D6P 5.90278
349 5HSA FAS 5.90278
350 1RM0 NAI 5.90278
351 2QRK AMP 5.90278
352 2RGJ FAD 5.90278
353 1V8B NAD 5.90278
354 1WP4 NDP 5.90278
355 2XVE FAD 5.90278
356 4FWE FAD 5.90452
357 3G2O SAM 6.02007
358 3FSY SCA 6.0241
359 2JHF NAD 6.14973
360 3LU1 NAD 6.25
361 5MLR GRQ 6.25
362 5MLR NAP 6.25
363 4ZGS NAD 6.25
364 1SB8 NAD 6.25
365 1SB8 UD2 6.25
366 1X14 NAD 6.25
367 2DKH FAD 6.25
368 6FHO FAD 6.25
369 4PLT NAI 6.25
370 3O9Z NAD 6.25
371 3O9Z AKG 6.25
372 3OND NAD 6.25
373 3OND ADN 6.25
374 4PLT OXM 6.25
375 2DKH 3HB 6.25
376 5G3U FDA 6.25
377 5G3U ITW 6.25
378 1Q0H FOM 6.25
379 1Q0H NDP 6.25
380 1PZG A3D 6.25
381 4D04 NAP 6.25
382 4D04 FAD 6.25
383 6C4T NA7 6.25
384 4IV9 FAD 6.25
385 5T9E NAP 6.25
386 5N0J FAD 6.25
387 3OJO NAD 6.25
388 1D4D FAD 6.25
389 3O5N BR0 6.25
390 1ZQ9 SAM 6.31579
391 5CAE COA 6.38978
392 5CAE SIN 6.38978
393 3JWH SAH 6.45161
394 4GUS FAD 6.45161
395 4GUT FAD 6.45161
396 4HSU FAD 6.45161
397 3AB1 FAD 6.59722
398 3AXB PRO 6.59722
399 3AXB FAD 6.59722
400 1EZ4 NAD 6.59722
401 1GTE FAD 6.59722
402 5GSN FAD 6.59722
403 5GSN NAP 6.59722
404 1JQ3 AAT 6.59722
405 1DJN ADP 6.59722
406 2AJH MET 6.63265
407 5T9F TYR 6.64207
408 5T9F NAP 6.64207
409 3HVJ 705 6.78733
410 1KYQ NAD 6.93431
411 4ZRN NAD 6.94444
412 4ZRN UPG 6.94444
413 1RPN NDP 6.94444
414 2PK3 A2R 6.94444
415 1T26 GBD 6.94444
416 1T26 NAI 6.94444
417 3UOY FAD 6.94444
418 3UOY NAP 6.94444
419 2A92 NAI 6.94444
420 5MIT NAP 6.94444
421 5MIT FAD 6.94444
422 5M67 3D1 6.94444
423 5M67 NAD 6.94444
424 5M67 ADE 6.94444
425 5ERG SAM 6.94444
426 1U3U BNF 6.94444
427 1U3U NAD 6.94444
428 3TWO NDP 6.94444
429 2ZXI FAD 6.94444
430 1LSH PLD 6.94444
431 2FZW NAD 6.94444
432 2DT5 NAD 7.109
433 2DBZ NAP 7.18563
434 2HJR APR 7.29167
435 1LDN NAD 7.29167
436 5XNC MTA 7.29167
437 5YB7 FAD 7.29167
438 5YB7 ORN 7.29167
439 1UXG FUM 7.29167
440 1UXG NAD 7.29167
441 4JNA FAD 7.29167
442 5KVS NAP 7.29167
443 5XVH NAP 7.29167
444 1KJ8 GAR 7.29167
445 4MOP 2H5 7.29167
446 3S5W FAD 7.29167
447 2CUL FAD 7.32759
448 4JK3 NAD 7.33591
449 4J4H NAI 7.33591
450 4J4H 1J1 7.33591
451 1TZD ADP 7.63636
452 4J1Q NDP 7.63889
453 4EUE NAI 7.63889
454 5UR0 NAD 7.63889
455 1EBF NAD 7.63889
456 6A3J SOE 7.63889
457 6A3J NAI 7.63889
458 4P83 U5P 7.69231
459 4NEC SAH 7.95455
460 4U7W NDP 7.98611
461 1D7O TCL 7.98611
462 1D7O NAD 7.98611
463 5XWV NDP 7.98611
464 5XWV 8H6 7.98611
465 5DF1 58X 7.98611
466 5DF1 NAP 7.98611
467 5MZI FYK 7.98611
468 5MZI FAD 7.98611
469 3BAZ NAP 7.98611
470 5Y77 FAD 7.98611
471 5KMS NAD 7.98611
472 5ODQ FAD 8.15217
473 3GCZ SAM 8.15603
474 2D2I NAP 8.1579
475 4XUC SAM 8.25688
476 4XUC 43G 8.25688
477 3KLJ FAD 8.31169
478 1Z45 NAD 8.33333
479 1GY8 NAD 8.33333
480 1EQ2 NAP 8.33333
481 5BJX NAD 8.33333
482 5BJX UDP 8.33333
483 1U8X NAD 8.33333
484 4NTC FAD 8.33333
485 1CF2 NAP 8.33333
486 1SOW NAD 8.53659
487 1DCP HBI 8.65385
488 6BWL NAD 8.68056
489 1V35 NAI 8.68056
490 1RJW ETF 8.68056
491 2PV7 NAD 8.68056
492 1RP0 AHZ 8.68056
493 1D1T NAD 8.68056
494 4BJZ P3A 8.68056
495 4BJZ FAD 8.68056
496 1DQN IMU 8.69565
497 1EK6 UPG 9.02778
498 1EK6 NAI 9.02778
499 2UYQ SAM 9.02778
500 3OA2 NAD 9.02778
501 4CJN QNZ 9.02778
502 5JY6 NAD 9.02778
503 3B1J NAD 9.14454
504 3B20 NAD 9.14454
505 6DNT NAD 9.375
506 5MDH NAD 9.375
507 4MDH NAD 9.375
508 4GKV NAD 9.375
509 1E5Q NDP 9.375
510 5TOW ADN 9.375
511 5TOW NAI 9.375
512 3H8V ATP 9.375
513 4E13 NAD 9.54064
514 1VM6 NAD 9.64912
515 2GN4 UD1 9.72222
516 2GN4 NDP 9.72222
517 5N6C NAD 9.72222
518 6GAR FAD 9.72222
519 3CIF NAD 9.72222
520 4YRY FAD 9.72222
521 3CIF G3H 9.72222
522 4YRY NAD 9.72222
523 3ORF NAD 9.96016
524 2GAG NAD 10
525 5J60 FAD 10.0694
526 1TI7 NAP 10.0694
527 2VUT NAD 10.0694
528 5ZZ6 NAD 10.0962
529 5ZZ6 ADP 10.0962
530 5X2N ALA 10.1382
531 1A5Z NAD 10.3448
532 3AD8 NAD 10.3448
533 4X9M FAD 10.4167
534 5J32 IPM 10.4167
535 3EJ0 11X 10.7143
536 4R1S NAP 10.7639
537 6EL3 NAP 10.7639
538 4YSX FAD 10.8974
539 2Q1S NAI 11.1111
540 3GFB NAD 11.1111
541 1FP1 SAH 11.1111
542 5UAV TFB 11.1111
543 5UAV NDP 11.1111
544 2R4J 13P 11.1111
545 2R4J FAD 11.1111
546 5XHA FRU 11.1111
547 5GT9 NAP 11.4068
548 4G5H NAP 11.4583
549 4G5H UD7 11.4583
550 5Y1G NAD 11.4583
551 5Y1G AKB 11.4583
552 6AA8 NAD 11.4583
553 2IZ1 ATR 11.4583
554 5TUF FAD 11.4583
555 5TUF TDC 11.4583
556 1Y1P NMN AMP PO4 11.8056
557 3A06 NDP 11.8056
558 2PZM NAD 11.8056
559 2PZM UDP 11.8056
560 3A06 FOM 11.8056
561 1GAD NAD 11.8056
562 1V47 ADX 11.8056
563 4E5N NAD 11.8056
564 3WMX NAD 12.1528
565 2EXX NAP 12.1528
566 4K5S PM0 12.1528
567 3AYI HCI 12.1528
568 3AYI FAD 12.1528
569 4K5S FAD 12.1528
570 5NC1 NAG 12.2363
571 1C3V NDP 12.2449
572 1OC2 NAD 12.3563
573 1OC2 TDX 12.3563
574 2Q1W NAD 12.5
575 2GSD NAD 12.5
576 1HYE NAP 12.5
577 4JDR FAD 12.8472
578 4Z0H NAD 12.8472
579 3LKZ SFG 12.8472
580 4EIP FAD 12.8472
581 2X6T NAP 13.1944
582 2HK9 ATR 13.1944
583 6C4M NAP 13.1944
584 5DN9 NAD 13.1944
585 2HK9 NAP 13.1944
586 1E7S NAP 13.5417
587 2Y6Q I7T 13.5417
588 2NAD NAD 13.5417
589 1DLJ NAI 13.5417
590 1DLJ UGA 13.5417
591 2Y6Q FAD 13.5417
592 4D3F NAP 13.8889
593 1WMA NDP 13.8889
594 1WMA AB3 13.8889
595 1DSS NAD 13.8889
596 2HMT NAI 13.8889
597 2VYN NAD 13.8889
598 4XYB NDP 14.2361
599 1HDR NAD 14.3443
600 5Z75 NAD 14.5833
601 3O26 NDP 14.9306
602 2OOR NAD 14.9425
603 3CH6 311 15.035
604 3CH6 NAP 15.035
605 4K26 NDP 15.2174
606 4K26 SFF 15.2174
607 5L53 NAP 15.2778
608 1VL0 NAI 15.2778
609 5L4S 6KX 15.2778
610 5L4S NAP 15.2778
611 5WP5 SAH 15.2778
612 1FMB HYB 15.3846
613 3QV1 NAD 15.8537
614 5O98 NAP 17.0139
615 4O1M NAD 17.0139
616 2F5Z FAD 17.1875
617 5L4L NAP 17.7083
618 1GZ6 NAI 17.7083
619 5L4L 7OX 17.7083
620 1SNY NAP 17.9775
621 2JJQ SAH 18.0556
622 5TCI MLI 18.4028
623 4J36 FAD 18.75
624 4J36 1HR 18.75
625 2VTD LKM 19.0972
626 5OOH 9ZZ 19.4175
627 5OOH NAP 19.4175
628 3GGO ENO 19.4444
629 3GGO NAI 19.4444
630 1FK8 NAD 19.4553
631 4ZU3 4SD 20.7048
632 3KIF GDL 20.7547
633 2DKN NAI 20.7843
634 5WQP NAP 20.9402
635 5WQP NCA 20.9402
636 4YAC NAI 21.2121
637 5G4L NDP 21.3287
638 5I7S NAD 21.3768
639 5I7S E9P 21.3768
640 1XSE NDP 21.6949
641 5EES NAP 21.8623
642 2Q46 NAP 25.6917
643 1A27 NAP 26.7361
644 3HB5 NAP 26.7361
645 4YAG NAI 27.4306
646 1N5D NDP 27.7778
647 4Q9N NAI 28.1879
648 5TC4 NAD 28.4722
649 1ZBQ NAD 29.5139
650 4J7U YTZ 29.8611
651 4J7U NAP 29.8611
652 3RJ5 NAD 31.4961
653 2BD0 NAP 31.9672
654 1OAA OAA 32.0463
655 3TN7 NJP 35.0195
656 2GDZ NAD 35.9551
657 1Z6Z NAP 36.5248
658 1W8D NAP 37.7483
659 1W73 NAP 37.7483
660 4FC7 NAP 38.6282
661 4FC7 COA 38.6282
662 4D42 W0I 39.0071
663 4D42 NAP 39.0071
664 1W6U NAP 39.0728
665 2BGM NAJ 39.2086
666 2PD4 NAD 39.6364
667 2PD4 DCN 39.6364
668 3ZV6 NAD 39.8577
669 3ZV6 4HB 39.8577
670 3V1U NAD 39.9306
671 4OSP NAP 40.3042
672 3OIG NAD 40.6015
673 5EJ2 NAD 40.625
674 4O0L NDP 40.7273
675 3GEG NAD 41.2955
676 5GWT NAD 41.3194
677 5GWT SIN 41.3194
678 1BDB NAD 41.5162
679 1JA9 NDP 41.6058
680 1NNU NAD 41.6667
681 1NNU TCT 41.6667
682 3WXB NDP 41.9355
683 1U7T TDT 42.1456
684 1U7T NAD 42.1456
685 1E3W NAD 42.1456
686 3RKR NAP 42.3664
687 5YSS NAD 42.5781
688 6F9Q NAD 42.6471
689 1E6W NAD 42.6923
690 1YXM ADE 42.7083
691 5Z2L NDP 42.8571
692 1QG6 NAD 42.9119
693 1QG6 TCL 42.9119
694 1IY8 NAD 43.0712
695 4OHU NAD 43.2526
696 4OHU 2TK 43.2526
697 5CG1 NAD BBN 43.4028
698 1NFQ NAI 43.4615
699 2Q2V NAD 43.5294
700 2WYV NAD 43.6782
701 1HDC CBO 43.7008
702 2JAH NDP 43.7247
703 4KWI NAP 43.7262
704 4KWI 1TJ 43.7262
705 4ITU NAI 43.8662
706 4ITU 1HS 43.8662
707 3OJF NDP 43.9689
708 3OJF IMJ 43.9689
709 2JAP NDP 44.1296
710 1UZN NAP 44.1296
711 1G0N PHH 44.1696
712 1G0N NDP 44.1696
713 1X1T NAD 44.2308
714 3ICC NAP 44.3137
715 3VZS NAP 44.358
716 3VZS CAA 44.358
717 3QWI NAP 44.4444
718 3QWI CUE 44.4444
719 3A28 NAD 44.5736
720 5OVL NAP 44.7917
721 4FN4 NAD 44.8819
722 5OJI NAP 45
723 5OJI ISN 45
724 1AE1 NAP 45.0549
725 5O42 9JW 45.2555
726 5O42 BGC 45.2555
727 5O42 NAD 45.2555
728 5B4T NAD 45.3846
729 5B4T 3HR 45.3846
730 2ZAT NAP 45.3846
731 5EPO NAP 45.4198
732 4ZA2 NAD 45.4545
733 1XG5 NAP 45.5197
734 4RF2 NAP 45.5882
735 5WUW NAP 45.6446
736 5OVK NDP 45.7031
737 2DTX BMA 45.8333
738 2RH4 EMO 45.8484
739 6CI9 NAP 45.9459
740 3AFN NAP 46.124
741 1ZEM NAD 46.1832
742 3NUG NAD 46.5587
743 1UAY ADN 46.6942
744 5T2U NAP 46.7742
745 1VL8 NAP 46.8165
746 3O03 NAP 46.875
747 2EWM NAD 46.988
748 4URF NAD 47.1774
749 4URF 1PS 47.1774
750 3AY6 NAI 47.2119
751 3AY6 BGC 47.2119
752 1O5I NAD 47.3896
753 1ZK4 NAP 47.4104
754 1ZK4 AC0 47.4104
755 1H5Q NAP 47.5472
756 2CFC NAD 47.6
757 2WSB NAD 47.6378
758 2AE2 NAP 47.6923
759 2AE2 PTO 47.6923
760 1XKQ NDP 47.8571
761 5FFF NAP 47.8599
762 5FFF 5XC 47.8599
763 2B4Q NAP 48.1884
764 1PR9 NAP 48.3607
765 3D3W NAP 48.3607
766 3U4C NDP 48.3986
767 4NBW NAD 48.6381
768 4QED NAP 48.7903
769 3OID NDP 48.8372
770 4NBT NAD 49.1667
771 2AG5 NAD 49.187
772 1GEE NAD 49.4253
773 5FEU NAP 49.6528
774 4NBU NAI 50
Pocket No.: 4; Query (leader) PDB : 3JQF; Ligand: AX2; Similar sites found with APoc: 11
This union binding pocket(no: 4) in the query (biounit: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4B2Z P5S 2.08333
2 2DFV NAD 2.77778
3 6C8R EQV 2.77778
4 1RZU ADP 3.47222
5 2C29 DQH 5.90278
6 3FSY SCA 6.0241
7 6GIN IR2 7.63889
8 6ASZ GLN THR ALA ARG M3L SER 8.69565
9 4R1S NAP 10.7639
10 5Y1G AKB 11.4583
11 5FFF NAP 47.8599
Pocket No.: 5; Query (leader) PDB : 3JQF; Ligand: NAP; Similar sites found with APoc: 82
This union binding pocket(no: 5) in the query (biounit: 3jqf.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3GU3 SAH 1.05634
2 1NYT NAP 1.47601
3 5ULP KB1 1.49254
4 2D7I UDP 1.73611
5 2QZZ NAP 1.73611
6 2QZZ EMF 1.73611
7 6FLZ MMA 2.08333
8 4YCA NDP 2.08333
9 4AGS GSH 2.08333
10 3A4T SFG 2.18978
11 3CGD FAD 2.43056
12 1KEV NDP 2.43056
13 4AVV GHE 2.45098
14 1XXA ARG 2.5641
15 2P3V SRT 2.73438
16 3MB5 SAM 2.7451
17 3SUC ATP 2.77778
18 6FDF SAH 2.77778
19 5YRG BGC GLC 2.8169
20 5LQ8 GB 2.83688
21 3EGI ADP 2.91262
22 5MPT SAH 3.125
23 5THY SAH 3.125
24 2JHP SAH 3.125
25 5WP4 SAH 3.125
26 1R37 NAD 3.125
27 5U5N NAD 3.22581
28 4RKX 3S9 3.44828
29 3ICR FAD 3.47222
30 3ICS FAD 3.47222
31 1F5V FMN 3.75
32 1T10 F6P 3.81944
33 1A99 PUT 3.81944
34 2PT9 2MH 3.81944
35 5FA5 MTA 3.81944
36 2I7C AAT 3.88693
37 3KYF 5GP 5GP 3.8961
38 2VDV SAM 4.06504
39 4AML GYU 4.09357
40 5CUQ NSC 4.11985
41 4R5M NAP 4.51389
42 2XYQ SAH 4.51389
43 5X20 NAD 4.51389
44 5AHO TLA 4.86111
45 1P31 EPU 4.86111
46 3TTN SPD 4.86111
47 4UCI SAM 4.86111
48 1APZ ASP 4.96454
49 1XX4 BAM 4.98084
50 1EJ0 SAM 5
51 3R51 MMA 5
52 3HQ9 OXL 5.20833
53 5JJR SAH 5.20833
54 5THZ SAH 5.55556
55 3WGT FAD 5.55556
56 1LUA NAP 5.57491
57 5V6F MAN BMA MAN 5.7971
58 2CVZ NDP 5.90278
59 1F8F NAD 5.92992
60 5GLT BGC GAL NAG GAL 5.98592
61 2NU8 COA 6.25
62 4WOE 3S5 6.25
63 1O94 ADP 6.59722
64 4KIB SAH 6.59722
65 1L7N AF3 6.63507
66 1I36 NAP 6.81818
67 1LDN OXM 7.29167
68 4B7X NAP 7.29167
69 1OMZ UD2 7.50853
70 3RGG AIR 7.54717
71 5N2I NAP 7.63889
72 2Q0L NAP 8.68056
73 2GCG NDP 9.72222
74 1YS4 NAP 10.0694
75 1O0S NAI 10.0694
76 5F8F SFG 11.1111
77 5YRM BGC GLC 11.2676
78 5YRJ BGC GLC 11.2676
79 1NM5 NAD 12.8079
80 4XZ3 COA 14.9306
81 1MFI FHC 15.7895
82 2FKA BEF 17.8295
Pocket No.: 6; Query (leader) PDB : 3JQF; Ligand: NAP; Similar sites found with APoc: 13
This union binding pocket(no: 6) in the query (biounit: 3jqf.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1YJQ NAP 1.73611
2 6F3M NAD 2.08333
3 6F3N NAD 2.08333
4 6F3N ADN 2.08333
5 3VKX T3 2.29885
6 1BGV GLU 2.77778
7 3E3U NVC 3.5533
8 3UCL NAP 3.81944
9 2FWP CIT 4.37158
10 5T85 44G 5.11628
11 3P13 RIP 9.72222
12 2BMB PMM 9.72222
13 4URX HXY 33.5135
Pocket No.: 7; Query (leader) PDB : 3JQF; Ligand: AX2; Similar sites found with APoc: 4
This union binding pocket(no: 7) in the query (biounit: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 6FCX FAD 4.51389
2 5KO8 IYR 6.14035
3 4LHW GNP 9.1954
4 1Z4O GL1 10.7639
Pocket No.: 8; Query (leader) PDB : 3JQF; Ligand: NAP; Similar sites found with APoc: 19
This union binding pocket(no: 8) in the query (biounit: 3jqf.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4KFU ACP 2.35849
2 5C9P FUC 2.43056
3 5EIN NAP 2.43056
4 4BHL ARG 3.125
5 4Z4P SAH 3.61446
6 6APL C5P 3.74332
7 1LVL NAD 5.24017
8 2FHE GSH 5.55556
9 3WGT QSC 5.55556
10 2GLX NDP 5.55556
11 3QH2 3NM 5.88235
12 3PQC GDP 6.15385
13 2GKS ADP 7.63889
14 3A16 PXO 7.98611
15 2WEL K88 10.6667
16 2GUD MAN 13.9344
17 2NU5 NAG 13.9344
18 2GUC MAN 13.9344
19 3KIH GDL 23.7113
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