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Receptor
PDB id Resolution Class Description Source Keywords
3JQ8 1.95 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITT RIMETHYL-7,8-DIHYDROPTERIDINE-2,4-DIAMINE (DX3) 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
DTT C:271;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
DX3 A:270;
B:270;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki > 35 uM
206.248 C9 H14 N6 CC1=N...
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
3JQ8 1.95 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITT RIMETHYL-7,8-DIHYDROPTERIDINE-2,4-DIAMINE (DX3) 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 3JQ8 Ki > 35 uM DX3 C9 H14 N6 CC1=Nc2c(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 3JQ8 Ki > 35 uM DX3 C9 H14 N6 CC1=Nc2c(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 3JQ8 Ki > 35 uM DX3 C9 H14 N6 CC1=Nc2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DX3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DX3 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 : 3JQ8; Ligand: DX3; Similar sites found with APoc: 109
This union binding pocket(no: 1) in the query (biounit: 3jq8.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 3CGD COA 2.43056
2 1MLY ACZ PLP 2.77778
3 3A4V NAD 3.125
4 3A4V PYR 3.125
5 1I2B USQ 3.21782
6 1I2B NAD 3.21782
7 1I2B UPG 3.21782
8 4WQM FAD 3.47222
9 1E1M NAP 3.47222
10 1E1M FAD 3.47222
11 3WBF API 3.47222
12 4J5R A1R 4.10959
13 2FR1 NDP 4.16667
14 4A0S NAP 4.16667
15 1NAA 6FA 4.16667
16 1N7G GDR 4.16667
17 5ZEC NAP 4.16667
18 4B0T ADP 4.16667
19 5MSO NAP 4.16667
20 5Z20 NAI 4.16667
21 5A04 BGC 4.16667
22 3FGC FMN 4.81928
23 4PVD NDP 4.86111
24 3GD4 NAD 4.86111
25 1TKK ALA GLU 4.86111
26 3RFV NAI 4.86891
27 3RFV 15L 4.86891
28 3KO8 NAD 5.55556
29 2I3G NAP 5.55556
30 2C29 NAP 5.90278
31 4ZRN NAD 6.94444
32 6HTO MET 7.63889
33 6HTO 5AD 7.63889
34 5XWV NDP 7.98611
35 5XWV 8H6 7.98611
36 3AI7 TPP 7.98611
37 4U7W NDP 7.98611
38 5BJX NAD 8.33333
39 2GCG NDP 9.72222
40 1ORR NAD 10.0694
41 1M7Y PPG 10.4167
42 4R1S NAP 10.7639
43 1Z4O GL1 10.7639
44 5UAV TFB 11.1111
45 5UAV NDP 11.1111
46 2Q1W NAD 12.5
47 3CH6 NAP 15.035
48 3CH6 311 15.035
49 3STK PLM 17.4242
50 1T57 FMN 17.4757
51 2DKN NAI 20.7843
52 1XSE NDP 21.6949
53 3HB5 NAP 26.7361
54 5GWT SIN 34.1727
55 5GWT NAD 34.1727
56 4FC7 COA 38.6282
57 4FC7 NAP 38.6282
58 1W6U HXC 39.0728
59 2PD4 DCN 39.6364
60 2PD4 NAD 39.6364
61 3ZV6 4HB 39.8577
62 3ZV6 NAD 39.8577
63 4O0L NDP 40.7273
64 1U7T TDT 42.1456
65 1U7T NAD 42.1456
66 1E3W NAD 42.1456
67 5YSS NAD 42.5781
68 1E6W NAD 42.6923
69 5Z2L NDP 42.8571
70 1NFQ NAI 43.4615
71 2Q2V NAD 43.5294
72 4KWI NAP 43.7262
73 4ITU NAI 43.8662
74 1G0N PHH 44.1696
75 1G0N NDP 44.1696
76 1X1T NAD 44.2308
77 3VZS NAP 44.358
78 3VZS CAA 44.358
79 3A28 NAD 44.5736
80 5OJI ISN 45
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 3HR 45.3846
87 5B4T NAD 45.3846
88 2DTX BMA 45.8333
89 6CI9 NAP 45.9459
90 6CI9 F3V 45.9459
91 3AFN NAP 46.124
92 3NUG NAD 46.5587
93 5T2U NAP 46.7742
94 2AE2 PTO 46.9231
95 2AE2 NAP 46.9231
96 2EWM NAD 46.988
97 3AY6 NAI 47.2119
98 3AY6 BGC 47.2119
99 1ZK4 AC0 47.4104
100 1ZK4 NAP 47.4104
101 1H5Q NAP 47.5472
102 2WSB NAD 47.6378
103 5FFF NAP 47.8599
104 1PR9 NAP 48.3607
105 3D3W NAP 48.3607
106 4NBW NAD 48.6381
107 4NBT NAD 49.1667
108 2AG5 NAD 49.187
109 1GEE NAD 49.4253
Pocket No.: 2; Query (leader) PDB : 3JQ8; Ligand: NAP; Similar sites found with APoc: 580
This union binding pocket(no: 2) in the query (biounit: 3jq8.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN None
2 5TWB FAD 1.04167
3 4XUC 43G 1.37615
4 4XUC SAM 1.37615
5 1ZGA SAH 1.38889
6 5E8J SAH 1.38889
7 2IXB A2G 1.38889
8 2IXB NAD 1.38889
9 5E9W SAH 1.38889
10 5D4V SAH 1.49254
11 6A0S NDP 1.73611
12 6A0S HSE 1.73611
13 2G5C NAD 1.77936
14 3KO0 TFP 1.9802
15 3B1F NAD 2.08333
16 3WQQ IB3 2.08333
17 3WQQ NDP 2.08333
18 5F5N NAD 2.08333
19 1FUR MLT 2.08333
20 1HYH NAD 2.08333
21 1VKO NAD 2.08333
22 4XB2 NDP 2.08333
23 4KP7 NAP 2.08333
24 3T31 FAD 2.08333
25 3T31 DCQ 2.08333
26 4KP7 1UQ 2.08333
27 1KYZ SAH 2.08333
28 3E1T FAD 2.08333
29 2CDU ADP 2.08333
30 3I6I NDP 2.08333
31 2O4C NAD 2.08333
32 4AGS GSH 2.08333
33 2CDU FAD 2.08333
34 4XB2 HSE 2.08333
35 3CMC NAD 2.08333
36 2JL1 NAP 2.09059
37 3HVJ 705 2.26244
38 2YY7 NAD 2.43056
39 4ZVV GN0 2.43056
40 1WVG APR 2.43056
41 4ZVV NAD 2.43056
42 1V6A TRE 2.43056
43 1PJS NAD 2.43056
44 1E3I CXF 2.43056
45 1U1I NAD 2.43056
46 3B20 NAD 2.43056
47 6CEP NAD 2.43056
48 6CEP OXM 2.43056
49 2Q7V FAD 2.43056
50 2ZJ1 NAD 2.43056
51 2ZJ1 ARJ 2.43056
52 9LDT NAD 2.43056
53 1GQ2 NAP 2.43056
54 9LDB NAD 2.43056
55 4OOE FOM 2.43056
56 1O6Z NAD 2.43056
57 2F1K NAP 2.50896
58 2XVM SAH 2.51256
59 5Z21 NAI 2.51397
60 4D79 ATP 2.53623
61 1XCL SAH 2.55319
62 3CBG SAH 2.58621
63 3W9F I3P 2.69231
64 4GLL NAD 2.77778
65 1KEW NAD 2.77778
66 1KEW TYD 2.77778
67 1F8G NAD 2.77778
68 1UWK URO 2.77778
69 1UWK NAD 2.77778
70 4OPC PGT 2.77778
71 4OPC FDA 2.77778
72 1UP7 NAD 2.77778
73 3L9W AMP 2.77778
74 3L9W GSH 2.77778
75 2DFV NAD 2.77778
76 1LLU NAD 2.77778
77 4TQG NDP 2.78638
78 4C2W ANP 2.86738
79 5X68 FAD 3.06905
80 5N5D SAM 3.09735
81 3A4V PYR 3.125
82 3A4V NAD 3.125
83 2VHW NAI 3.125
84 1NVM NAD 3.125
85 2C7G FAD 3.125
86 2C7G ODP 3.125
87 1H9A NAP 3.125
88 4LHD GLY 3.125
89 3L4S NAD 3.125
90 3L4S 3PG 3.125
91 2IF8 ADP 3.125
92 1I2B USQ 3.21782
93 1I2B UPG 3.21782
94 1I2B NAD 3.21782
95 4NYT PC 3.22581
96 2VT3 ATP 3.25581
97 1SW1 PBE 3.27273
98 4CNK FAD 3.32481
99 1PL6 NAD 3.47222
100 3ICS ADP 3.47222
101 5BUK FAD 3.47222
102 1E1M FAD 3.47222
103 1E1M NAP 3.47222
104 3ICT ADP 3.47222
105 5BVA FAD 3.47222
106 3H5N ATP 3.47222
107 1CER NAD 3.47222
108 2OBF SAH 3.47222
109 1PL6 572 3.47222
110 5OCM NAP 3.47222
111 2OBF F83 3.47222
112 5OCQ CIT 3.50877
113 1R6D DAU 3.81944
114 1BXK NAD 3.81944
115 5YEC ATP 3.81944
116 6G7N DGL 3.81944
117 5NUF NAD 3.81944
118 1LTH NAD 3.81944
119 1GR0 NAD 3.81944
120 5LD5 NAD 3.81944
121 4AP3 NAP 3.81944
122 4AP3 FAD 3.81944
123 5NUE NAD 3.81944
124 1V59 NAD 3.81944
125 4OM8 NAD 3.81944
126 4RQU NAD 3.81944
127 1R6D NAD 3.81944
128 2PT9 2MH 3.81944
129 1A99 PUT 3.81944
130 5X9D 80F 3.81944
131 2RGO FAD 3.81944
132 1V59 FAD 3.81944
133 5JCM ISD 3.81944
134 5JCM FAD 3.81944
135 5JCM NAD 3.81944
136 2I7C AAT 3.88693
137 1E6E FAD 3.90625
138 6GAS FAD 3.92749
139 1P77 ATR 4.04412
140 4AML GYU 4.09357
141 2FR1 NDP 4.16667
142 1N7G NDP 4.16667
143 5ZEC NAP 4.16667
144 1N7G GDR 4.16667
145 5MSO NAP 4.16667
146 3VPH OXM 4.16667
147 3VPH NAD 4.16667
148 5KKA 6V0 4.16667
149 1SC6 NAD 4.16667
150 1TE2 PGA 4.16667
151 6H8S FSZ 4.16667
152 3KB6 NAD 4.16667
153 6C4N NAP 4.16667
154 1GET NAP 4.16667
155 6BII NAP 4.16667
156 5U5G NAP 4.16667
157 5Z20 NAI 4.16667
158 4PIV NDP 4.39394
159 4Y9D NAI 4.51389
160 5A1T NAI 4.51389
161 5A1T OXM 4.51389
162 3TTM PUT 4.51389
163 3ABI NAD 4.51389
164 2GZ3 NAP 4.51389
165 5ZI2 NAD 4.51389
166 6AIN FAD 4.51389
167 2C5A NAD 4.51389
168 2C5A GDC 4.51389
169 4L8V NAP 4.51389
170 4O48 ASP 4.51389
171 1LDM NAD 4.51389
172 5ZI2 ADP 4.51389
173 3O7W SAM 4.51389
174 1SAY PYR 4.51389
175 3X01 AMP 4.51389
176 3NKS FAD 4.51389
177 4RSL FAD 4.51389
178 4TXI FAD 4.51389
179 2BRY FAD 4.51389
180 1FUT 2GP 4.71698
181 4PVD NDP 4.86111
182 5OJL TXP 4.86111
183 3NJ4 AFX 4.86111
184 3LZW FAD 4.86111
185 3LZW NAP 4.86111
186 3NJ4 NAD 4.86111
187 1J0X NAD 4.86111
188 1HKU NAD 4.86111
189 3V1Y NAD 4.86111
190 3TTN SPD 4.86111
191 3RFV NAI 4.86891
192 3RFV 15L 4.86891
193 1H82 GZZ 4.87288
194 1H82 FAD 4.87288
195 1WMA AB3 5.07246
196 1WMA NDP 5.07246
197 3QX9 ATP 5.07246
198 1TL2 NDG 5.08475
199 5K4W NAI 5.20833
200 4PLG NAI 5.20833
201 4PLG OXM 5.20833
202 5K4W THR 5.20833
203 1GV0 NAD 5.20833
204 2B4R NAD 5.20833
205 5AOV NAP 5.20833
206 2B4R AES 5.20833
207 5IN4 6CK 5.21978
208 5IN4 GDP 5.21978
209 5IN4 NAP 5.21978
210 3KP6 SAL 5.29801
211 2YG3 FAD 5.29801
212 5L95 AMP 5.37634
213 4PLT OXM 5.43807
214 4PLT NAI 5.43807
215 3WV8 ATP 5.50459
216 3KO8 NAD 5.55556
217 1BW9 NAD 5.55556
218 5JAQ NAI 5.55556
219 5M90 JIF 5.55556
220 1X7D ORN 5.55556
221 1GUZ NAD 5.55556
222 1UDB NAD 5.55556
223 1UDB UFG 5.55556
224 5KOX RFP 5.55556
225 5KOX FAD 5.55556
226 1X7D NAD 5.55556
227 2QA1 FAD 5.55556
228 2IVD FAD 5.55556
229 1L7E NAI 5.55556
230 4KOA NDP 5.70571
231 1LSS NAD 5.71429
232 2BKA NDP 5.78512
233 4XQC 13D 5.89474
234 4XQC NAD 5.89474
235 1RKX NAD 5.90278
236 4HXY NDP 5.90278
237 2V6G NAP 5.90278
238 2C29 NAP 5.90278
239 2C29 DQH 5.90278
240 2XZ9 PYR 5.90278
241 1RM0 D6P 5.90278
242 1RM0 NAI 5.90278
243 2CVQ NDP 5.90278
244 3H9E NAD 5.90278
245 1V8B NAD 5.90278
246 1YKJ FAD 5.90278
247 1YKJ PHB 5.90278
248 4WNP 3RJ 5.92335
249 3G2O SAM 6.02007
250 3FSY SCA 6.0241
251 2WA2 SAM 6.15942
252 3LU1 NAD 6.25
253 5MLR GRQ 6.25
254 5MLR NAP 6.25
255 1PZG A3D 6.25
256 1SB8 NAD 6.25
257 3O9Z NAD 6.25
258 3O9Z AKG 6.25
259 1X14 NAD 6.25
260 1Q0H FOM 6.25
261 1Q0H NDP 6.25
262 1SB8 UD2 6.25
263 4ZGS NAD 6.25
264 3OJO NAD 6.25
265 2DKH FAD 6.25
266 5HSA FAS 6.25
267 3OND NAD 6.25
268 3OND ADN 6.25
269 1ZQ9 SAM 6.31579
270 3JWH SAH 6.45161
271 1OC2 NAD 6.59722
272 1OC2 TDX 6.59722
273 3AB1 FAD 6.59722
274 1GTE FAD 6.59722
275 1JQ3 AAT 6.59722
276 1EZ4 NAD 6.59722
277 2AJH MET 6.63265
278 5T9F TYR 6.64207
279 5T9F NAP 6.64207
280 5T9E NAP 6.64207
281 1B8U NAD 6.68693
282 1B8U OAA 6.68693
283 1KYQ NAD 6.93431
284 4ZRN NAD 6.94444
285 4ZRN UPG 6.94444
286 1RPN NDP 6.94444
287 2PK3 A2R 6.94444
288 1T26 GBD 6.94444
289 1T26 NAI 6.94444
290 2HJR APR 6.94444
291 3UOY FAD 6.94444
292 3UOY NAP 6.94444
293 2A92 NAI 6.94444
294 5M67 3D1 6.94444
295 5M67 ADE 6.94444
296 5M67 NAD 6.94444
297 5ERG SAM 6.94444
298 5MIT FAD 6.94444
299 5MIT NAP 6.94444
300 2DT5 NAD 7.109
301 2DBZ NAP 7.18563
302 1UXG FUM 7.29167
303 1UXG NAD 7.29167
304 5XNC MTA 7.29167
305 1LDN NAD 7.29167
306 5YB7 ORN 7.29167
307 5YB7 FAD 7.29167
308 3S5W FAD 7.29167
309 3KAL HGS 7.29167
310 3RGG AIR 7.54717
311 1TZD ADP 7.63636
312 4J1Q NDP 7.63889
313 4EUE NAI 7.63889
314 6A3J SOE 7.63889
315 5UR0 NAD 7.63889
316 6A3J NAI 7.63889
317 4U7W NDP 7.98611
318 1D7O TCL 7.98611
319 1D7O NAD 7.98611
320 5XWV NDP 7.98611
321 5DF1 58X 7.98611
322 5DF1 NAP 7.98611
323 5XWV 8H6 7.98611
324 5MZI FAD 7.98611
325 5MZI FYK 7.98611
326 2D2I NAP 8.1579
327 3KLJ FAD 8.31169
328 1Z45 NAD 8.33333
329 1GY8 NAD 8.33333
330 1EQ2 NAP 8.33333
331 5BJX NAD 8.33333
332 5BJX UDP 8.33333
333 1U8X NAD 8.33333
334 1SOW NAD 8.53659
335 1DCP HBI 8.65385
336 6BWL NAD 8.68056
337 1RJW ETF 8.68056
338 1V35 NAI 8.68056
339 2PV7 NAD 8.68056
340 1EK6 NAI 9.02778
341 1EK6 UPG 9.02778
342 3OA2 NAD 9.02778
343 2UYQ SAM 9.02778
344 6DNT NAD 9.375
345 5MDH NAD 9.375
346 4MDH NAD 9.375
347 4GKV NAD 9.375
348 3H8V ATP 9.375
349 1E5Q NDP 9.375
350 1VM6 NAD 9.64912
351 2GN4 UD1 9.72222
352 2GN4 NDP 9.72222
353 5N6C NAD 9.72222
354 3CIF G3H 9.72222
355 3CIF NAD 9.72222
356 6GAR FAD 9.72222
357 3ORF NAD 9.96016
358 1ORR NAD 10.0694
359 5J60 FAD 10.0694
360 5ZZ6 ADP 10.0962
361 5ZZ6 NAD 10.0962
362 1A5Z NAD 10.3448
363 5J32 IPM 10.4167
364 4X9M FAD 10.4167
365 3EJ0 11X 10.7143
366 4R1S NAP 10.7639
367 6EL3 NAP 10.7639
368 2Q1S NAI 11.1111
369 1FP1 SAH 11.1111
370 3GFB NAD 11.1111
371 5UAV TFB 11.1111
372 5UAV NDP 11.1111
373 5GT9 NAP 11.4068
374 5Y1G NAD 11.4583
375 5Y1G AKB 11.4583
376 4G5H NAP 11.4583
377 4G5H UD7 11.4583
378 2IZ1 ATR 11.4583
379 6AA8 NAD 11.4583
380 1Y1P NMN AMP PO4 11.8056
381 3A06 NDP 11.8056
382 2PZM UDP 11.8056
383 2PZM NAD 11.8056
384 3A06 FOM 11.8056
385 1GAD NAD 11.8056
386 4E5N NAD 11.8056
387 3WMX NAD 12.1528
388 2EXX NAP 12.1528
389 4K5S PM0 12.1528
390 4K5S FAD 12.1528
391 2Q1W NAD 12.5
392 4Z0H NAD 12.8472
393 4JDR FAD 12.8472
394 2X6T NAP 13.1944
395 2HK9 ATR 13.1944
396 5DN9 NAD 13.1944
397 6C4M NAP 13.1944
398 2OOR NAD 13.2184
399 1E7S NAP 13.5417
400 2Y6Q FAD 13.5417
401 2Y6Q I7T 13.5417
402 2NAD NAD 13.5417
403 2HMT NAI 13.8889
404 1DSS NAD 13.8889
405 4D3F NAP 13.8889
406 2VYN NAD 13.8889
407 1HDR NAD 14.3443
408 5Z75 NAD 14.5833
409 3O26 NDP 14.9306
410 5O4J PJL 14.9635
411 5O4J SAH 14.9635
412 5O4J 9KH 14.9635
413 3CH6 NAP 15.035
414 3CH6 311 15.035
415 4K26 NDP 15.2174
416 4K26 SFF 15.2174
417 5L53 NAP 15.2778
418 1VL0 NAI 15.2778
419 5L4S 6KX 15.2778
420 5L4S NAP 15.2778
421 5WP5 SAH 15.2778
422 1MFI FHC 15.7895
423 3QV1 NAD 15.8537
424 5O98 NAP 17.0139
425 4O1M NAD 17.0139
426 5L4L NAP 17.7083
427 1GZ6 NAI 17.7083
428 5L4L 7OX 17.7083
429 2FKA BEF 17.8295
430 1SNY NAP 17.9775
431 2JJQ SAH 18.0556
432 4J36 FAD 18.75
433 4J36 1HR 18.75
434 5OOH 9ZZ 19.4175
435 5OOH NAP 19.4175
436 3GGO NAI 19.4444
437 3GGO ENO 19.4444
438 1FK8 NAD 19.4553
439 4ZU3 4SD 20.7048
440 3KIF GDL 20.7547
441 2DKN NAI 20.7843
442 5WQP NAP 20.9402
443 5WQP NCA 20.9402
444 4YAC NAI 21.2121
445 5I7S NAD 21.3768
446 5I7S E9P 21.3768
447 1XSE NDP 21.6949
448 5G4L NDP 22.028
449 2Q46 NAP 25.6917
450 1A27 NAP 26.7361
451 3HB5 NAP 26.7361
452 4YAG NAI 27.4306
453 1N5D NDP 27.7778
454 4Q9N NAI 28.1879
455 5TC4 NAD 28.4722
456 1ZBQ NAD 29.5139
457 4J7U NAP 29.8611
458 4J7U YTZ 29.8611
459 3RJ5 NAD 31.4961
460 2BD0 NAP 31.9672
461 1OAA OAA 32.0463
462 5GWT NAD 34.1727
463 5GWT SIN 34.1727
464 3TN7 NJP 35.0195
465 2GDZ NAD 35.9551
466 1Z6Z NAP 36.5248
467 1W8D NAP 37.7483
468 1W73 NAP 37.7483
469 4FC7 NAP 38.6282
470 4FC7 COA 38.6282
471 4D42 NAP 39.0071
472 4D42 W0I 39.0071
473 1W6U NAP 39.0728
474 2BGM NAJ 39.2086
475 2PD4 NAD 39.6364
476 2PD4 DCN 39.6364
477 3ZV6 4HB 39.8577
478 3ZV6 NAD 39.8577
479 3V1U NAD 39.9306
480 4OSP NAP 40.3042
481 3OIG NAD 40.6015
482 5OVL NAP 40.625
483 5EJ2 NAD 40.625
484 4O0L NDP 40.7273
485 3GEG NAD 41.2955
486 1BDB NAD 41.5162
487 1JA9 NDP 41.6058
488 1NNU NAD 41.6667
489 1NNU TCT 41.6667
490 3WXB NDP 41.9355
491 1U7T TDT 42.1456
492 1U7T NAD 42.1456
493 1E3W NAD 42.1456
494 3RKR NAP 42.3664
495 5YSS NAD 42.5781
496 6F9Q NAD 42.6471
497 1E6W NAD 42.6923
498 5Z2L NDP 42.8571
499 1QG6 NAD 42.9119
500 1QG6 TCL 42.9119
501 4OHU 2TK 43.4028
502 4OHU NAD 43.4028
503 5CG1 NAD BBN 43.4028
504 1NFQ NAI 43.4615
505 2Q2V NAD 43.5294
506 2WYV NAD 43.6782
507 1HDC CBO 43.7008
508 2JAH NDP 43.7247
509 4KWI NAP 43.7262
510 4KWI 1TJ 43.7262
511 1IY8 NAD 43.8202
512 4ITU NAI 43.8662
513 4ITU 1HS 43.8662
514 3OJF NDP 43.9689
515 3OJF IMJ 43.9689
516 1YXM ADE 44.0972
517 2JAP NDP 44.1296
518 1UZN NAP 44.1296
519 1G0N NDP 44.1696
520 1G0N PHH 44.1696
521 1X1T NAD 44.2308
522 3ICC NAP 44.3137
523 3VZS CAA 44.358
524 3VZS NAP 44.358
525 3QWI NAP 44.4444
526 3QWI CUE 44.4444
527 3A28 NAD 44.5736
528 4FN4 NAD 44.8819
529 5OJI NAP 45
530 5OJI ISN 45
531 1AE1 NAP 45.0549
532 5O42 NAD 45.2555
533 5O42 BGC 45.2555
534 5O42 9JW 45.2555
535 5B4T NAD 45.3846
536 5B4T 3HR 45.3846
537 2ZAT NAP 45.3846
538 5EPO NAP 45.4198
539 4ZA2 NAD 45.4545
540 1XG5 NAP 45.5197
541 4RF2 NAP 45.5882
542 5WUW NAP 45.6446
543 5OVK NDP 45.7031
544 2DTX BMA 45.8333
545 2RH4 EMO 45.8484
546 6CI9 NAP 45.9459
547 3AFN NAP 46.124
548 1ZEM NAD 46.1832
549 3NUG NAD 46.5587
550 1UAY ADN 46.6942
551 5T2U NAP 46.7742
552 1VL8 NAP 46.8165
553 3O03 NAP 46.875
554 2AE2 NAP 46.9231
555 2AE2 PTO 46.9231
556 2EWM NAD 46.988
557 4URF NAD 47.1774
558 4URF 1PS 47.1774
559 3AY6 NAI 47.2119
560 3AY6 BGC 47.2119
561 1O5I NAD 47.3896
562 1ZK4 NAP 47.4104
563 1ZK4 AC0 47.4104
564 1H5Q NAP 47.5472
565 2CFC NAD 47.6
566 2WSB NAD 47.6378
567 1XKQ NDP 47.8571
568 5FFF 5XC 47.8599
569 5FFF NAP 47.8599
570 2B4Q NAP 48.1884
571 3D3W NAP 48.3607
572 1PR9 NAP 48.3607
573 3U4C NDP 48.3986
574 4NBW NAD 48.6381
575 4QED NAP 48.7903
576 3OID NDP 48.8372
577 4NBT NAD 49.1667
578 2AG5 NAD 49.187
579 1GEE NAD 49.4253
580 5FEU NAP 49.6528
581 4NBU NAI 50
Pocket No.: 3; Query (leader) PDB : 3JQ8; Ligand: NAP; Similar sites found with APoc: 46
This union binding pocket(no: 3) in the query (biounit: 3jq8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5CGE 51F 1.80505
2 6FLZ MMA 2.08333
3 2YVJ NAI 2.08333
4 3A4T SFG 2.18978
5 3VKX T3 2.29885
6 1HDG NAD 2.43056
7 4AVV CD 2.45098
8 1XXA ARG 2.5641
9 3MB5 SAM 2.7451
10 3SUC ATP 2.77778
11 2DC1 NAD 2.9661
12 5ZW3 SAH 3.11111
13 2JHP SAH 3.125
14 5MPT SAH 3.125
15 4DFU QUE 3.125
16 1J5P NAD 3.16206
17 5YAK FMN 3.47222
18 4Z4P SAH 3.61446
19 3EVG SAH 3.63636
20 2W5Z SAH 3.64583
21 4NZ6 DGL 3.81944
22 3KYF 5GP 5GP 3.8961
23 3DUW SAH 4.03587
24 4CS9 AMP 4.2328
25 2FWP ICR 4.37158
26 1WDK NAD 4.51389
27 1EJ0 SAM 5
28 5T85 44G 5.11628
29 2UXR ICT 5.20833
30 1DKU AP2 5.55556
31 5V6F MAN BMA MAN 5.7971
32 1GPJ CIT 5.90278
33 4LJ9 ACP 5.90278
34 4YMH SAH 5.90278
35 2PUL ACP 5.90278
36 6C4T NA7 6.25
37 1EYQ NAR 6.30631
38 1O0S NAI 6.59722
39 5TEF GTG 7.63889
40 3GCZ SAM 8.15603
41 2XYQ SAH 8.19672
42 4CJN QNZ 9.02778
43 3P13 RIP 9.72222
44 2VUT NAD 10.0694
45 5YRJ BGC GLC 11.2676
46 5YRM BGC GLC 11.2676
Pocket No.: 4; Query (leader) PDB : 3JQ8; Ligand: NAP; Similar sites found with APoc: 204
This union binding pocket(no: 4) in the query (biounit: 3jq8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4BWL MN9 1.04167
2 2WPB ZZI 1.04167
3 3GU3 SAH 1.05634
4 1NYT NAP 1.47601
5 5ULP KB1 1.49254
6 2D7I UDP 1.73611
7 5AYV NAP 1.73611
8 2QZZ NAP 1.73611
9 2QZZ EMF 1.73611
10 5OC1 FAD 1.73611
11 4DSG FAD 1.73611
12 5JE8 NAD 2.08333
13 3NYC IAR 2.08333
14 3NYC FAD 2.08333
15 2YVF FAD 2.08333
16 2YVF NAD 2.08333
17 5I39 FAD 2.20588
18 5CAE SIN 2.43056
19 1GPE FAD 2.43056
20 4OOE NDP 2.43056
21 3CGD FAD 2.43056
22 3RNM FAD 2.43056
23 3B1J NAD 2.43056
24 5HXI FAD 2.43056
25 3CGD NAD 2.43056
26 3CGD COA 2.43056
27 5HXI 5HN 2.43056
28 5EZ7 FAD 2.43056
29 3OZ2 FAD 2.43056
30 6F97 FAD 2.43056
31 1PN0 FAD 2.43056
32 3CGB FAD 2.43056
33 5CAE COA 2.43056
34 1KEV NDP 2.43056
35 1PN0 IPH 2.43056
36 2VVL FAD 2.43056
37 3GMB FAD 2.43056
38 4DPL NAP 2.43056
39 2P3V SRT 2.73438
40 1X87 NAD 2.77778
41 5H81 NAP 2.77778
42 1OMO NAD 2.77778
43 1H2B NAJ 2.77778
44 2Z3Y F2N 2.77778
45 1BGV GLU 2.77778
46 5YRG BGC GLC 2.8169
47 5LQ8 GB 2.83688
48 3EGI ADP 2.91262
49 4NON GDP 3.07692
50 3C1O NAP 3.11526
51 1MV8 NAD 3.125
52 1BXG NAD 3.125
53 5EOW FAD 3.125
54 5U5N NAD 3.22581
55 2P41 SAH 3.47222
56 5K0A FAD 3.47222
57 1REO FAD 3.47222
58 3GGF GVD 3.47222
59 1RSG FAD 3.47222
60 1YY5 FAD 3.47222
61 3ICS FAD 3.47222
62 1T10 F6P 3.81944
63 5J5Z FAD 3.81944
64 2HQM FAD 3.81944
65 4MIG G3F 3.81944
66 1GZ4 ATP 3.81944
67 5KZD RCJ 3.81944
68 5BRT FAD 3.81944
69 5BRT CH9 3.81944
70 5TS5 FAD 3.81944
71 1R18 SAH 3.96476
72 6AR9 3L4 4.04412
73 2W68 SIA GAL BGC 4.10256
74 5CUQ NSC 4.11985
75 3SQP FAD 4.16667
76 2B5W NAP 4.16667
77 3FPZ AHZ 4.16667
78 2RAB FAD 4.16667
79 2RAB NAD 4.16667
80 5A04 NDP 4.16667
81 2A8X FAD 4.16667
82 5A04 BGC 4.16667
83 4M52 FAD 4.16667
84 2WZV FMN 4.25532
85 5X20 NAD 4.51389
86 4R5M NAP 4.51389
87 1MO9 KPC 4.51389
88 1MO9 FAD 4.51389
89 5VN0 FAD 4.51389
90 1JNR FAD 4.66667
91 2NU8 COA 4.86111
92 1P31 EPU 4.86111
93 1MUU NAD 4.86111
94 2JB2 PHE 4.86111
95 2JB2 FAD 4.86111
96 1APZ ASP 4.96454
97 3R51 MMA 5
98 3HQ9 OXL 5.20833
99 5JJR SAH 5.20833
100 1YQZ FAD 5.20833
101 5JCA NDP 5.20833
102 5JCA FAD 5.20833
103 3LAD FAD 5.20833
104 4BG4 ARG 5.20833
105 5AHO TLA 5.55556
106 1C1X NAD 5.55556
107 5WGR FAD 5.55556
108 6D6Y SAH 5.55556
109 6F7L FAD 5.55556
110 2I3G NAP 5.55556
111 4W6Z 8ID 5.55556
112 5U8U FAD 5.55556
113 3G5S FAD 5.55556
114 2IID PHE 5.55556
115 2IID FAD 5.55556
116 1LUA NAP 5.57491
117 1RM4 NDP 5.63798
118 4CJX NAP 5.64263
119 1XHC FAD 5.72207
120 1WP4 NDP 5.90278
121 2QRK AMP 5.90278
122 2RGJ FAD 5.90278
123 2CVZ NDP 5.90278
124 4FWE FAD 5.90452
125 1F8F NAD 5.92992
126 2JHF NAD 6.14973
127 6FHO FAD 6.25
128 2DKH 3HB 6.25
129 5G3U ITW 6.25
130 5G3U FDA 6.25
131 4D04 NAP 6.25
132 4D04 FAD 6.25
133 4IV9 FAD 6.25
134 5N0J FAD 6.25
135 4GUS FAD 6.45161
136 4GUT FAD 6.45161
137 1DJN ADP 6.59722
138 3AXB PRO 6.59722
139 3AXB FAD 6.59722
140 5GSN NAP 6.59722
141 5GSN FAD 6.59722
142 1O94 ADP 6.59722
143 3TWO NDP 6.94444
144 1LSH PLD 6.94444
145 1U3U BNF 6.94444
146 1U3U NAD 6.94444
147 5KVS NAP 7.29167
148 5XVH NAP 7.29167
149 4JNA FAD 7.29167
150 1KJ8 GAR 7.29167
151 4MOP 2H5 7.29167
152 6A56 LAT 7.31707
153 2CUL FAD 7.32759
154 4JK3 NAD 7.33591
155 4J4H NAI 7.33591
156 4J4H 1J1 7.33591
157 1OMZ UD2 7.50853
158 1EBF NAD 7.63889
159 5N2I NAP 7.63889
160 3BAZ NAP 7.98611
161 5Y77 FAD 7.98611
162 5KMS NAD 7.98611
163 1CF2 NAP 8.33333
164 4NTC FAD 8.33333
165 5JY6 NAD 9.02778
166 4E13 NAD 9.54064
167 4YRY FAD 9.72222
168 2GAG NAD 10
169 1TI7 NAP 10.0694
170 1YS4 NAP 10.0694
171 5X2N ALA 10.1382
172 3AD8 NAD 10.3448
173 2WEL K88 10.6667
174 4YSX FAD 10.8974
175 2R4J FAD 11.1111
176 2R4J 13P 11.1111
177 1NM5 NAD 11.33
178 1V47 ADX 11.8056
179 3AYI FAD 12.1528
180 3AYI HCI 12.1528
181 5ODQ FAD 12.1528
182 1C3V NDP 12.2449
183 2GSD NAD 12.5
184 1HYE NAP 12.5
185 3LKZ SFG 12.8472
186 4EIP FAD 12.8472
187 2HK9 NAP 13.1944
188 1DLJ NAI 13.5417
189 1DLJ UGA 13.5417
190 2GUD BMA 13.9344
191 2GUD MAN 13.9344
192 2GUC MAN 13.9344
193 2NU5 NAG 13.9344
194 2HYQ MAN MAN 13.9344
195 2NUO BGC 13.9344
196 2HYR BGC GLC 13.9344
197 4XYB NDP 14.2361
198 1BKJ FMN 15.4167
199 1DQN IMU 16.087
200 2F5Z FAD 17.1875
201 5TCI MLI 18.4028
202 2VTD LKM 19.0972
203 5EES NAP 21.8623
204 3KIH GDL 23.7113
Pocket No.: 5; Query (leader) PDB : 3JQ8; Ligand: DX3; Similar sites found with APoc: 59
This union binding pocket(no: 5) in the query (biounit: 3jq8.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1P1C SAH 1.00503
2 2AHR NAP 1.5444
3 1YJQ NAP 1.73611
4 5GM1 SAH 1.73611
5 3FV1 DYH 1.95312
6 2YVF FAD 2.08333
7 2YVF NAD 2.08333
8 5JE8 NAD 2.08333
9 3A7R LAQ 2.08333
10 1ICP FMN 2.08333
11 6CEP NAD 2.43056
12 9LDT NAD 2.43056
13 9LDB NAD 2.43056
14 4I5I NAD 2.43902
15 3LGS SAH 2.62172
16 3LGS ADE 2.62172
17 1LLU NAD 2.77778
18 6C6O ENG 2.77778
19 2HSA FMN 2.77778
20 2VBU CDP 2.94118
21 1MV8 NAD 3.125
22 2CSN CKI 3.125
23 3WBF NAP 3.47222
24 1RP7 TZD 4.16667
25 3HQP FDP 4.16667
26 5B25 4QJ 4.16667
27 3VPH NAD 4.16667
28 1L1Q 9DA 4.83871
29 1MUU NAD 4.86111
30 1Z82 NDP 4.86111
31 2E7Z MGD 4.86111
32 4G6I RS3 5.20833
33 4XQC 13D 5.89474
34 4XQC NAD 5.89474
35 5G3U FDA 6.25
36 2P6W FLC 6.57277
37 2HJR APR 6.94444
38 1UXG NAD 7.29167
39 1UXG FUM 7.29167
40 4XDZ NDP 7.63889
41 2E5A LAQ 7.63889
42 5DUS APR 7.7381
43 5FRD COA 8.07692
44 2FXU BID 8.33333
45 4BLW SAH 8.33333
46 4BMX ADE 8.36653
47 4C5N ACP 9.02778
48 4E90 7RG 9.375
49 6AYR BIG 9.72222
50 4TXJ THM 10.4167
51 4IO2 GLU 12.0968
52 5CMK GLU 17.3745
53 5D9J 0N8 18.1818
54 5WQP NAP 20.9402
55 1HDC CBO 43.7008
56 4KWI 1TJ 43.7262
57 3QWI CUE 44.4444
58 2CFC KPC 47.6
59 5FFF 5XC 47.8599
Pocket No.: 6; Query (leader) PDB : 3JQ8; Ligand: DX3; Similar sites found with APoc: 9
This union binding pocket(no: 6) in the query (biounit: 3jq8.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 1VP5 NAP 1.38889
2 2J4D FAD 2.77778
3 3KJD 78P 3.125
4 3ABA FLI 6.25
5 2DXU BT5 6.38298
6 3EXH TPP 7.63889
7 1EK6 UPG 9.02778
8 1EK6 NAI 9.02778
9 4OSP 2V4 40.3042
Pocket No.: 7; Query (leader) PDB : 3JQ8; Ligand: DX3; Similar sites found with APoc: 14
This union binding pocket(no: 7) in the query (biounit: 3jq8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5A89 FMN None
2 1ZPT FAD 2.43056
3 3H5N ATP 3.47222
4 2J62 GSZ 3.47222
5 3KPB SAM 4.09836
6 4PIV NDP 4.39394
7 1WMA AB3 5.07246
8 1WMA NDP 5.07246
9 1NJJ ORX 5.90278
10 4OEV OXL 7.63889
11 5WQP NCA 20.9402
12 3RJ5 NAD 31.4961
13 2WYV NAD 43.6782
14 3OJF NDP 43.9689
Pocket No.: 8; Query (leader) PDB : 3JQ8; Ligand: NAP; Similar sites found with APoc: 5
This union binding pocket(no: 8) in the query (biounit: 3jq8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 1F5V FMN 3.75
3 2FHE GSH 7.87037
4 5ME4 HP4 8.75912
5 3TY3 GGG 9.375
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