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Receptor
PDB id Resolution Class Description Source Keywords
3JQB 2.4 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+)A ND INHIBITOR 2-AMINO-5-(2-PHENYLETHYL)-3,7-DIHYDRO-4H- PY RROLO[2,3-D]PYRIMIDIN-4-ONE (DX6) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIBITORS TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMANIASES. J.MED.CHEM. V. 53 221 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTT D:271;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
DX6 A:270;
B:270;
C:270;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.96 uM
254.287 C14 H14 N4 O c1ccc...
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
3JQB 2.4 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+)A ND INHIBITOR 2-AMINO-5-(2-PHENYLETHYL)-3,7-DIHYDRO-4H- PY RROLO[2,3-D]PYRIMIDIN-4-ONE (DX6) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIBITORS TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMANIASES. 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 3JQB Ki = 0.96 uM DX6 C14 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 3JQB Ki = 0.96 uM DX6 C14 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 3JQB Ki = 0.96 uM DX6 C14 H14 N4 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DX6; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 DX6 1 1
2 PRF 0.551724 0.882353
3 LYB 0.483516 0.786885
4 LY3 0.473118 0.727273
5 FQW 0.453333 0.96
6 FDB 0.419355 0.857143
7 QEI 0.415584 0.737705
8 PQ0 0.415385 0.857143
9 2KA 0.409091 0.777778
10 H0V 0.4 0.770833
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 : 3JQB; Ligand: DX6; Similar sites found with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 3jqb.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6F5W KG1 0.694444
2 2IXB NAD 1.38889
3 5GM1 SAH 1.73611
4 3FV1 DYH 1.95312
5 5JE8 NAD 2.08333
6 5I39 FAD 2.20588
7 2VVL FAD 2.43056
8 2VVM FAD 2.43056
9 4D79 ATP 2.53623
10 2V5X V5X 2.77778
11 1MV8 NAD 3.125
12 2IO8 ADP 3.125
13 2WN6 NDP 3.125
14 1I2B USQ 3.21782
15 1I2B NAD 3.21782
16 1I2B UPG 3.21782
17 5FJN FAD 3.47222
18 5FJN BE2 3.47222
19 2XCG XCG 3.47222
20 1UJ2 C5P 3.57143
21 2FR1 NDP 4.16667
22 3FC4 EDO 4.16667
23 4DXD GDP 4.29293
24 4PIV NDP 4.39394
25 2BRY FAD 4.51389
26 4PVD NDP 4.86111
27 1QO8 FAD 4.86111
28 3RFV 15L 4.86891
29 4G6I RS3 5.20833
30 1XL8 OCB 5.55556
31 2C29 DQH 5.90278
32 2C29 NAP 5.90278
33 4RDI ATP 6.59722
34 4ZRN NAD 6.94444
35 4J4H 1J1 7.33591
36 4J4H NAI 7.33591
37 5DUS APR 7.7381
38 5XWV 8H6 7.98611
39 4U7W NDP 7.98611
40 3AI7 TPP 7.98611
41 2V77 PAY 7.98611
42 1V9A SAH 8.78661
43 5ECP ATP 9.02778
44 1Z4O GL1 10.7639
45 4R1S NAP 10.7639
46 4K26 SFF 15.2174
47 4K26 NDP 15.2174
48 5WQP NAP 20.9402
49 5WQP NCA 20.9402
50 1XSE NDP 21.6949
51 3HB5 NAP 26.7361
52 1N5D NDP 27.7778
53 3RJ5 NAD 31.4961
54 1OAA OAA 32.0463
55 5GWT SIN 34.1727
56 4FC7 NAP 38.6282
57 4FC7 COA 38.6282
58 1W6U HXC 39.0728
59 2PD4 DCN 39.6364
60 3ZV6 NAD 39.8577
61 1U7T TDT 42.1456
62 1U7T NAD 42.1456
63 1E3W NAD 42.1456
64 5YSS NAD 42.5781
65 5Z2L NDP 42.8571
66 1NFQ NAI 43.4615
67 2Q2V NAD 43.5294
68 4KWI 1TJ 43.7262
69 4KWI NAP 43.7262
70 4ITU NAI 43.8662
71 4ITU 1HS 43.8662
72 1G0N PHH 44.1696
73 1G0N NDP 44.1696
74 3VZS NAP 44.358
75 3VZS CAA 44.358
76 5OJI NAP 45
77 5OJI ISN 45
78 5O42 BGC 45.2555
79 5O42 9JW 45.2555
80 5O42 NAD 45.2555
81 5B4T NAD 45.3846
82 5B4T 3HR 45.3846
83 2DTX BMA 45.8333
84 2RH4 EMO 45.8484
85 6CI9 NAP 45.9459
86 3NUG NAD 46.5587
87 5T2U NAP 46.7742
88 1VL8 NAP 46.8165
89 2AE2 NAP 46.9231
90 2AE2 PTO 46.9231
91 2EWM NAD 46.988
92 3AY6 NAI 47.2119
93 1ZK4 NAP 47.4104
94 1ZK4 AC0 47.4104
95 2WSB NAD 47.6378
96 1XKQ NDP 47.8571
97 5FFF 5XC 47.8599
98 4NBW NAD 48.6381
99 2AG5 NAD 49.187
100 1GEE NAD 49.4253
Pocket No.: 2; Query (leader) PDB : 3JQB; Ligand: DX6; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 3jqb.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2AHR NAP 1.5444
2 4E1O PLP PVH 1.73611
3 4L2I FAD 2.43056
4 5KOD IAC 2.43056
5 3CRZ FAD 2.72374
6 2ORV 4TA 2.99145
7 1VYP TNF 3.81944
8 1W4R TTP 4.61538
9 1NJJ ORX 5.90278
10 6FYZ EBE 6.25
11 3GDH MGP 7.88382
12 3AY6 BGC 47.2119
13 5FFF NAP 47.8599
Pocket No.: 3; Query (leader) PDB : 3JQB; Ligand: NAP; Similar sites found with APoc: 563
This union binding pocket(no: 3) in the query (biounit: 3jqb.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5TWB FAD 1.04167
2 4XUC SAM 1.37615
3 4XUC 43G 1.37615
4 1ZGA SAH 1.38889
5 5E8J SAH 1.38889
6 2IXB A2G 1.38889
7 2IXB NAD 1.38889
8 5E9W SAH 1.38889
9 5D4V SAH 1.49254
10 5O2N FLC 1.73611
11 2G5C NAD 1.77936
12 3KO0 TFP 1.9802
13 3B1F NAD 2.08333
14 5F5N NAD 2.08333
15 4XB2 NDP 2.08333
16 1KYZ SAH 2.08333
17 3WQQ IB3 2.08333
18 3WQQ NDP 2.08333
19 2CDU ADP 2.08333
20 1FUR MLT 2.08333
21 1HYH NAD 2.08333
22 1VKO NAD 2.08333
23 3E1T FAD 2.08333
24 3T31 FAD 2.08333
25 3T31 DCQ 2.08333
26 4KP7 NAP 2.08333
27 3I6I NDP 2.08333
28 2O4C NAD 2.08333
29 4KP7 1UQ 2.08333
30 4AGS GSH 2.08333
31 3CMC NAD 2.08333
32 4XB2 HSE 2.08333
33 2CDU FAD 2.08333
34 2JL1 NAP 2.09059
35 3HVJ 705 2.26244
36 3VKX T3 2.29885
37 2YY7 NAD 2.43056
38 4ZVV GN0 2.43056
39 1WVG APR 2.43056
40 4ZVV NAD 2.43056
41 1V6A TRE 2.43056
42 1PJS NAD 2.43056
43 1E3I CXF 2.43056
44 2ZJ1 ARJ 2.43056
45 6CEP NAD 2.43056
46 2ZJ1 NAD 2.43056
47 6CEP OXM 2.43056
48 9LDT NAD 2.43056
49 9LDB NAD 2.43056
50 3B20 NAD 2.43056
51 2Q7V FAD 2.43056
52 1U1I NAD 2.43056
53 1O6Z NAD 2.43056
54 4AVV GHE 2.45098
55 4AVV CD 2.45098
56 2F1K NAP 2.50896
57 2XVM SAH 2.51256
58 5Z21 NAI 2.51397
59 4D79 ATP 2.53623
60 1XCL SAH 2.55319
61 3CBG SAH 2.58621
62 3W9F I3P 2.69231
63 4GLL NAD 2.77778
64 1KEW TYD 2.77778
65 1F8G NAD 2.77778
66 1UP7 NAD 2.77778
67 1UWK NAD 2.77778
68 1UWK URO 2.77778
69 3L9W AMP 2.77778
70 1KEW NAD 2.77778
71 1LLU NAD 2.77778
72 2DFV NAD 2.77778
73 3L9W GSH 2.77778
74 4TQG NDP 2.78638
75 4C2W ANP 2.86738
76 2DC1 NAD 2.9661
77 5X68 FAD 3.06905
78 5N5D SAM 3.09735
79 3A4V PYR 3.125
80 3A4V NAD 3.125
81 2VHW NAI 3.125
82 4LHD GLY 3.125
83 1H9A NAP 3.125
84 2C7G ODP 3.125
85 4DFU QUE 3.125
86 2C7G FAD 3.125
87 1NVM NAD 3.125
88 3L4S NAD 3.125
89 3L4S 3PG 3.125
90 1J5P NAD 3.16206
91 1I2B USQ 3.21782
92 1I2B NAD 3.21782
93 1I2B UPG 3.21782
94 2VT3 ATP 3.25581
95 1SW1 PBE 3.27273
96 4CNK FAD 3.32481
97 1PL6 NAD 3.47222
98 3ICS ADP 3.47222
99 3ICT ADP 3.47222
100 5BUK FAD 3.47222
101 1E1M NAP 3.47222
102 1E1M FAD 3.47222
103 5BVA FAD 3.47222
104 1CER NAD 3.47222
105 3GGF GVD 3.47222
106 1PL6 572 3.47222
107 3H5N ATP 3.47222
108 5OCM NAP 3.47222
109 5YAK FMN 3.47222
110 1R6D DAU 3.81944
111 1BXK NAD 3.81944
112 5YEC ATP 3.81944
113 5NUF NAD 3.81944
114 6G7N DGL 3.81944
115 1LTH NAD 3.81944
116 5LD5 NAD 3.81944
117 4AP3 FAD 3.81944
118 4AP3 NAP 3.81944
119 1GR0 NAD 3.81944
120 1V59 NAD 3.81944
121 5NUE NAD 3.81944
122 4OM8 NAD 3.81944
123 4RQU NAD 3.81944
124 1R6D NAD 3.81944
125 5X9D 80F 3.81944
126 1E6E FAD 3.90625
127 6GAS FAD 3.92749
128 3DUW SAH 4.03587
129 2UVO NDG 4.09357
130 1N7G NDP 4.16667
131 5ZEC NAP 4.16667
132 1N7G GDR 4.16667
133 5MSO NAP 4.16667
134 2FR1 NDP 4.16667
135 3VPH OXM 4.16667
136 3VPH NAD 4.16667
137 6C4N NAP 4.16667
138 5KKA 6V0 4.16667
139 6BII NAP 4.16667
140 1TE2 PGA 4.16667
141 5A04 NDP 4.16667
142 5A04 BGC 4.16667
143 1SC6 NAD 4.16667
144 2FWP ICR 4.37158
145 4PIV NDP 4.39394
146 4Y9D NAI 4.51389
147 5A1T NAI 4.51389
148 5A1T OXM 4.51389
149 3ABI NAD 4.51389
150 2GZ3 NAP 4.51389
151 3TTM PUT 4.51389
152 2C5A GDC 4.51389
153 2C5A NAD 4.51389
154 5ZI2 NAD 4.51389
155 6AIN FAD 4.51389
156 1LDM NAD 4.51389
157 3X01 AMP 4.51389
158 5ZI2 ADP 4.51389
159 1SAY PYR 4.51389
160 4L8V NAP 4.51389
161 3O7W SAM 4.51389
162 4TXI FAD 4.51389
163 2BRY FAD 4.51389
164 1WDK NAD 4.51389
165 1FUT 2GP 4.71698
166 4PVD NDP 4.86111
167 5OJL TXP 4.86111
168 3NJ4 NAD 4.86111
169 3NJ4 AFX 4.86111
170 3LZW FAD 4.86111
171 3LZW NAP 4.86111
172 3V1Y NAD 4.86111
173 1HKU NAD 4.86111
174 1J0X NAD 4.86111
175 3TTN SPD 4.86111
176 3RFV NAI 4.86891
177 3RFV 15L 4.86891
178 1WMA AB3 5.07246
179 1WMA NDP 5.07246
180 3QX9 ATP 5.07246
181 5T85 44G 5.11628
182 5K4W NAI 5.20833
183 4PLG NAI 5.20833
184 4PLG OXM 5.20833
185 5K4W THR 5.20833
186 1GV0 NAD 5.20833
187 3HQ9 OXL 5.20833
188 5AOV NAP 5.20833
189 2B4R AES 5.20833
190 2B4R NAD 5.20833
191 5IN4 6CK 5.21978
192 5IN4 GDP 5.21978
193 5IN4 NAP 5.21978
194 5L95 AMP 5.37634
195 4PLT OXM 5.43807
196 4PLT NAI 5.43807
197 3WV8 ATP 5.50459
198 3KO8 NAD 5.55556
199 1BW9 NAD 5.55556
200 5JAQ NAI 5.55556
201 1DKU AP2 5.55556
202 1GUZ NAD 5.55556
203 1UDB NAD 5.55556
204 1UDB UFG 5.55556
205 5KOX FAD 5.55556
206 1X7D ORN 5.55556
207 1X7D NAD 5.55556
208 2QA1 FAD 5.55556
209 2IVD FAD 5.55556
210 2I3G NAP 5.55556
211 1L7E NAI 5.55556
212 6F7L FAD 5.55556
213 4KOA NDP 5.70571
214 1LSS NAD 5.71429
215 2BKA NDP 5.78512
216 4XQC 13D 5.89474
217 4XQC NAD 5.89474
218 4HXY NDP 5.90278
219 1RKX NAD 5.90278
220 2V6G NAP 5.90278
221 2C29 DQH 5.90278
222 2C29 NAP 5.90278
223 3H9E NAD 5.90278
224 2CVQ NDP 5.90278
225 1YKJ PHB 5.90278
226 1YKJ FAD 5.90278
227 1RM0 D6P 5.90278
228 1RM0 NAI 5.90278
229 1V8B NAD 5.90278
230 4WNP 3RJ 5.92335
231 3G2O SAM 6.02007
232 3FSY SCA 6.0241
233 2WA2 SAM 6.15942
234 3LU1 NAD 6.25
235 5MLR NAP 6.25
236 1PZG A3D 6.25
237 5MLR GRQ 6.25
238 1SB8 NAD 6.25
239 1X14 NAD 6.25
240 1SB8 UD2 6.25
241 3O9Z NAD 6.25
242 4ZGS NAD 6.25
243 3O9Z AKG 6.25
244 3OJO NAD 6.25
245 6C4T NA7 6.25
246 1Q0H NDP 6.25
247 1Q0H FOM 6.25
248 3OND NAD 6.25
249 3OND ADN 6.25
250 4WOE 3S5 6.25
251 1ZQ9 SAM 6.31579
252 3JWH SAH 6.45161
253 1OC2 TDX 6.59722
254 1OC2 NAD 6.59722
255 3AB1 FAD 6.59722
256 1JQ3 AAT 6.59722
257 1EZ4 NAD 6.59722
258 1GTE FAD 6.59722
259 2AJH MET 6.63265
260 5T9F TYR 6.64207
261 5T9F NAP 6.64207
262 5T9E NAP 6.64207
263 1B8U NAD 6.68693
264 1B8U OAA 6.68693
265 1KYQ NAD 6.93431
266 4ZRN NAD 6.94444
267 2PK3 A2R 6.94444
268 1RPN NDP 6.94444
269 2HJR APR 6.94444
270 1T26 GBD 6.94444
271 1T26 NAI 6.94444
272 4ZRN UPG 6.94444
273 3UOY NAP 6.94444
274 3UOY FAD 6.94444
275 2A92 NAI 6.94444
276 5M67 3D1 6.94444
277 5M67 ADE 6.94444
278 5ERG SAM 6.94444
279 5M67 NAD 6.94444
280 5MIT NAP 6.94444
281 5MIT FAD 6.94444
282 2DT5 NAD 7.109
283 2DBZ NAP 7.18563
284 1UXG NAD 7.29167
285 1UXG FUM 7.29167
286 1LDN NAD 7.29167
287 3KAL HGS 7.29167
288 5XNC MTA 7.29167
289 3S5W FAD 7.29167
290 5YB7 ORN 7.29167
291 5YB7 FAD 7.29167
292 4J4H NAI 7.33591
293 4J4H 1J1 7.33591
294 4JK3 NAD 7.33591
295 1TZD ADP 7.63636
296 4J1Q NDP 7.63889
297 4EUE NAI 7.63889
298 5UR0 NAD 7.63889
299 6A3J SOE 7.63889
300 6A3J NAI 7.63889
301 1EBF NAD 7.63889
302 4NEC SAH 7.95455
303 4U7W NDP 7.98611
304 1D7O NAD 7.98611
305 1D7O TCL 7.98611
306 5XWV NDP 7.98611
307 5XWV 8H6 7.98611
308 5DF1 58X 7.98611
309 5DF1 NAP 7.98611
310 5MZI FAD 7.98611
311 5MZI FYK 7.98611
312 2D2I NAP 8.1579
313 3KLJ FAD 8.31169
314 1Z45 NAD 8.33333
315 1GY8 NAD 8.33333
316 1EQ2 NAP 8.33333
317 5BJX NAD 8.33333
318 5BJX UDP 8.33333
319 1U8X NAD 8.33333
320 1SOW NAD 8.53659
321 1DCP HBI 8.65385
322 6BWL NAD 8.68056
323 1RJW ETF 8.68056
324 1V35 NAI 8.68056
325 1EK6 UPG 9.02778
326 2UYQ SAM 9.02778
327 3OA2 NAD 9.02778
328 4CJN QNZ 9.02778
329 1EK6 NAI 9.02778
330 6DNT NAD 9.375
331 5MDH NAD 9.375
332 3H8V ATP 9.375
333 4MDH NAD 9.375
334 1E5Q NDP 9.375
335 4GKV NAD 9.375
336 4E13 NAD 9.54064
337 2GN4 UD1 9.72222
338 2GN4 NDP 9.72222
339 3CIF G3H 9.72222
340 3CIF NAD 9.72222
341 3P13 RIP 9.72222
342 5N6C NAD 9.72222
343 6GAR FAD 9.72222
344 2BMB PMM 9.72222
345 3ORF NAD 9.96016
346 1ORR NAD 10.0694
347 5ZZ6 ADP 10.0962
348 5ZZ6 NAD 10.0962
349 5X2N ALA 10.1382
350 1F4X MGS 10.1852
351 1A5Z NAD 10.3448
352 5J32 IPM 10.4167
353 4X9M FAD 10.4167
354 3EJ0 11X 10.7143
355 4R1S NAP 10.7639
356 6EL3 NAP 10.7639
357 2Q1S NAI 11.1111
358 1FP1 SAH 11.1111
359 3GFB NAD 11.1111
360 5UAV TFB 11.1111
361 5UAV NDP 11.1111
362 5GT9 NAP 11.4068
363 5Y1G NAD 11.4583
364 5Y1G AKB 11.4583
365 4G5H NAP 11.4583
366 2IZ1 ATR 11.4583
367 4G5H UD7 11.4583
368 6AA8 NAD 11.4583
369 1Y1P NMN AMP PO4 11.8056
370 3A06 NDP 11.8056
371 2PZM NAD 11.8056
372 2PZM UDP 11.8056
373 3A06 FOM 11.8056
374 4E5N NAD 11.8056
375 1GAD NAD 11.8056
376 3WMX NAD 12.1528
377 2EXX NAP 12.1528
378 4K5S PM0 12.1528
379 4K5S FAD 12.1528
380 2Q1W NAD 12.5
381 1HYE NAP 12.5
382 4Z0H NAD 12.8472
383 4JDR FAD 12.8472
384 2X6T NAP 13.1944
385 2HK9 ATR 13.1944
386 6C4M NAP 13.1944
387 5DN9 NAD 13.1944
388 2OOR NAD 13.2184
389 1E7S NAP 13.5417
390 2Y6Q FAD 13.5417
391 2Y6Q I7T 13.5417
392 2HMT NAI 13.8889
393 1DSS NAD 13.8889
394 4D3F NAP 13.8889
395 2VYN NAD 13.8889
396 1HDR NAD 14.3443
397 5Z75 NAD 14.5833
398 3O26 NDP 14.9306
399 3CH6 NAP 15.035
400 3CH6 311 15.035
401 4K26 NDP 15.2174
402 4K26 SFF 15.2174
403 5L53 NAP 15.2778
404 1VL0 NAI 15.2778
405 5L4S NAP 15.2778
406 5L4S 6KX 15.2778
407 5WP5 SAH 15.2778
408 3QV1 NAD 15.8537
409 1DQN IMU 16.087
410 5O98 NAP 17.0139
411 4O1M NAD 17.0139
412 5L4L NAP 17.7083
413 1GZ6 NAI 17.7083
414 5L4L 7OX 17.7083
415 1SNY NAP 17.9775
416 2JJQ SAH 18.0556
417 4J36 FAD 18.75
418 4J36 1HR 18.75
419 5OOH 9ZZ 19.4175
420 5OOH NAP 19.4175
421 3GGO NAI 19.4444
422 3GGO ENO 19.4444
423 1FK8 NAD 19.4553
424 4ZU3 4SD 20.7048
425 2DKN NAI 20.7843
426 5WQP NAP 20.9402
427 5WQP NCA 20.9402
428 4YAC NAI 21.2121
429 5I7S E9P 21.3768
430 5I7S NAD 21.3768
431 1XSE NDP 21.6949
432 5G4L NDP 22.028
433 2Q46 NAP 25.6917
434 1A27 NAP 26.7361
435 3HB5 NAP 26.7361
436 4YAG NAI 27.4306
437 1N5D NDP 27.7778
438 4Q9N NAI 28.1879
439 5TC4 NAD 28.4722
440 1ZBQ NAD 29.5139
441 4J7U NAP 29.8611
442 4J7U YTZ 29.8611
443 3RJ5 NAD 31.4961
444 2BD0 NAP 31.9672
445 1OAA OAA 32.0463
446 5GWT NAD 34.1727
447 5GWT SIN 34.1727
448 3TN7 NJP 35.0195
449 2GDZ NAD 35.9551
450 1Z6Z NAP 36.5248
451 1W8D NAP 37.7483
452 1W73 NAP 37.7483
453 4FC7 NAP 38.6282
454 4FC7 COA 38.6282
455 4D42 NAP 39.0071
456 4D42 W0I 39.0071
457 1W6U NAP 39.0728
458 2BGM NAJ 39.2086
459 2PD4 DCN 39.6364
460 2PD4 NAD 39.6364
461 3ZV6 4HB 39.8577
462 3ZV6 NAD 39.8577
463 3V1U NAD 39.9306
464 4OSP NAP 40.3042
465 3OIG NAD 40.6015
466 5OVL NAP 40.625
467 5EJ2 NAD 40.625
468 4O0L NDP 40.7273
469 3GEG NAD 41.2955
470 1BDB NAD 41.5162
471 1JA9 NDP 41.6058
472 1NNU NAD 41.6667
473 1NNU TCT 41.6667
474 3WXB NDP 41.9355
475 1U7T NAD 42.1456
476 1E3W NAD 42.1456
477 1U7T TDT 42.1456
478 3RKR NAP 42.3664
479 5YSS NAD 42.5781
480 6F9Q NAD 42.6471
481 1E6W NAD 42.6923
482 5Z2L NDP 42.8571
483 1QG6 NAD 42.9119
484 1QG6 TCL 42.9119
485 4OHU NAD 43.4028
486 4OHU 2TK 43.4028
487 5CG1 NAD BBN 43.4028
488 1NFQ NAI 43.4615
489 2Q2V NAD 43.5294
490 2WYV NAD 43.6782
491 1HDC CBO 43.7008
492 2JAH NDP 43.7247
493 4KWI NAP 43.7262
494 4KWI 1TJ 43.7262
495 1IY8 NAD 43.8202
496 4ITU NAI 43.8662
497 4ITU 1HS 43.8662
498 3OJF NDP 43.9689
499 3OJF IMJ 43.9689
500 1YXM ADE 44.0972
501 2JAP NDP 44.1296
502 1UZN NAP 44.1296
503 1G0N PHH 44.1696
504 1G0N NDP 44.1696
505 1X1T NAD 44.2308
506 3ICC NAP 44.3137
507 3VZS NAP 44.358
508 3VZS CAA 44.358
509 3QWI NAP 44.4444
510 3QWI CUE 44.4444
511 3A28 NAD 44.5736
512 4FN4 NAD 44.8819
513 5OJI NAP 45
514 5OJI ISN 45
515 1AE1 NAP 45.0549
516 5O42 BGC 45.2555
517 5O42 NAD 45.2555
518 5O42 9JW 45.2555
519 5B4T NAD 45.3846
520 5B4T 3HR 45.3846
521 2ZAT NAP 45.3846
522 5EPO NAP 45.4198
523 4ZA2 NAD 45.4545
524 1XG5 NAP 45.5197
525 4RF2 NAP 45.5882
526 5WUW NAP 45.6446
527 5OVK NDP 45.7031
528 2DTX BMA 45.8333
529 2RH4 EMO 45.8484
530 6CI9 NAP 45.9459
531 3AFN NAP 46.124
532 1ZEM NAD 46.1832
533 3NUG NAD 46.5587
534 1UAY ADN 46.6942
535 5T2U NAP 46.7742
536 1VL8 NAP 46.8165
537 3O03 NAP 46.875
538 2AE2 NAP 46.9231
539 2AE2 PTO 46.9231
540 2EWM NAD 46.988
541 4URF NAD 47.1774
542 3AY6 NAI 47.2119
543 3AY6 BGC 47.2119
544 1O5I NAD 47.3896
545 1ZK4 NAP 47.4104
546 1ZK4 AC0 47.4104
547 1H5Q NAP 47.5472
548 2CFC NAD 47.6
549 2WSB NAD 47.6378
550 1XKQ NDP 47.8571
551 5FFF 5XC 47.8599
552 5FFF NAP 47.8599
553 2B4Q NAP 48.1884
554 3D3W NAP 48.3607
555 1PR9 NAP 48.3607
556 3U4C NDP 48.3986
557 4NBW NAD 48.6381
558 4QED NAP 48.7903
559 3OID NDP 48.8372
560 4NBT NAD 49.1667
561 2AG5 NAD 49.187
562 1GEE NAD 49.4253
563 5FEU NAP 49.6528
564 4NBU NAI 50
Pocket No.: 4; Query (leader) PDB : 3JQB; Ligand: DX6; Similar sites found with APoc: 18
This union binding pocket(no: 4) in the query (biounit: 3jqb.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4GU5 FAD 1.38889
2 3A7R LAQ 2.08333
3 4Z87 GDP 2.77778
4 5XLX SAH 3.19149
5 2J62 GSZ 3.47222
6 2YI0 YI0 3.93013
7 5IXG OTP 4.14201
8 3EWR APR 4.16667
9 1L1Q 9DA 4.83871
10 3E8N VRA 4.86111
11 3E8N ATP 4.86111
12 2E5A LAQ 7.63889
13 5XWV NDP 7.98611
14 5K2M ADP 22.6415
15 3HB5 E2B 26.7361
16 5GWT NAD 34.1727
17 3CY2 MB9 35.7143
18 3AI3 SOL 44.4867
Pocket No.: 5; Query (leader) PDB : 3JQB; Ligand: NAP; Similar sites found with APoc: 204
This union binding pocket(no: 5) in the query (biounit: 3jqb.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6FX2 FUC C4W NAG BMA MAN NAG GAL None
2 3QDL FMN None
3 2WPB ZZI 1.04167
4 4BWL MN9 1.04167
5 3GU3 SAH 1.05634
6 1SL6 GAL NDG FUC 1.08696
7 6A0S HSE 1.73611
8 6A0S NDP 1.73611
9 5AYV NAP 1.73611
10 5OC1 FAD 1.73611
11 4DSG FAD 1.73611
12 1YJQ NAP 1.73611
13 2YVJ NAI 2.08333
14 3NYC FAD 2.08333
15 3NYC IAR 2.08333
16 5JE8 NAD 2.08333
17 3K7M FAD 2.08333
18 3WLE NAD 2.08333
19 5YU3 NAD 2.08333
20 5YU3 PRO 2.08333
21 6F3M NAD 2.08333
22 5I39 FAD 2.20588
23 5HXI FAD 2.43056
24 5HXI 5HN 2.43056
25 3RNM FAD 2.43056
26 1GPE FAD 2.43056
27 5EZ7 FAD 2.43056
28 3OZ2 FAD 2.43056
29 1PN0 FAD 2.43056
30 3B1J NAD 2.43056
31 5CAE COA 2.43056
32 1PN0 IPH 2.43056
33 5CAE SIN 2.43056
34 4RF7 ARG 2.43056
35 4OOE NDP 2.43056
36 4OOE FOM 2.43056
37 6F97 FAD 2.43056
38 1GQ2 NAP 2.43056
39 3GMB FAD 2.43056
40 4DPL NAP 2.43056
41 3CGD NAD 2.43056
42 3CGD COA 2.43056
43 3CGD FAD 2.43056
44 1PS9 FAD 2.43056
45 3TKY SAH 2.43056
46 2VVL FAD 2.43056
47 1WK8 VMS 2.57732
48 3MB5 SAM 2.7451
49 4OPC FDA 2.77778
50 4OPC PGT 2.77778
51 1X87 NAD 2.77778
52 5H81 NAP 2.77778
53 1H2B NAJ 2.77778
54 2Z3Y F2N 2.77778
55 1OMO NAD 2.77778
56 3CTY FAD 2.77778
57 3C1O NAP 3.11526
58 1MV8 NAD 3.125
59 1BXG NAD 3.125
60 5EOW FAD 3.125
61 2P41 SAH 3.47222
62 5K0A FAD 3.47222
63 1REO FAD 3.47222
64 1RSG FAD 3.47222
65 1YY5 FAD 3.47222
66 2E5V FAD 3.47222
67 5OCQ CIT 3.50877
68 3EVG SAH 3.63636
69 5J5Z FAD 3.81944
70 1V59 FAD 3.81944
71 1A99 PUT 3.81944
72 5BRT FAD 3.81944
73 5BRT CH9 3.81944
74 4MIG G3F 3.81944
75 2HQM FAD 3.81944
76 1GZ4 ATP 3.81944
77 5TS5 FAD 3.81944
78 1R18 SAH 3.96476
79 1P77 ATR 4.04412
80 6AR9 3L4 4.04412
81 5CUQ NSC 4.11985
82 3KB6 NAD 4.16667
83 2B5W NAP 4.16667
84 3FPZ AHZ 4.16667
85 3SQP FAD 4.16667
86 5Z20 NAI 4.16667
87 1GET NAP 4.16667
88 2RAB FAD 4.16667
89 5U5G NAP 4.16667
90 2RAB NAD 4.16667
91 4M52 FAD 4.16667
92 1GET FAD 4.16667
93 2FZW NAD 4.16667
94 3NKS FAD 4.51389
95 4RSL FAD 4.51389
96 1MO9 FAD 4.51389
97 5VN0 FAD 4.51389
98 1MO9 KPC 4.51389
99 1JNR FAD 4.66667
100 1MUU NAD 4.86111
101 2JB2 PHE 4.86111
102 2JB2 FAD 4.86111
103 1ZK7 FAD 4.86111
104 4BV6 FAD 4.86111
105 1H82 GZZ 4.87288
106 1H82 FAD 4.87288
107 1YQZ FAD 5.20833
108 5JCA NDP 5.20833
109 5JCA FAD 5.20833
110 3LAD FAD 5.20833
111 5JJR SAH 5.20833
112 5LXB 7A9 5.20833
113 2YG3 FAD 5.29801
114 5KOX RFP 5.55556
115 5WGR FAD 5.55556
116 5U8U FAD 5.55556
117 1C1X NAD 5.55556
118 3G5S FAD 5.55556
119 5M90 JIF 5.55556
120 2IID PHE 5.55556
121 2IID FAD 5.55556
122 1RYI GOA 5.55556
123 1RYI FAD 5.55556
124 1RM4 NDP 5.63798
125 4CJX NAP 5.64263
126 1XHC FAD 5.72207
127 1WP4 NDP 5.90278
128 2RGJ FAD 5.90278
129 2QRK AMP 5.90278
130 4FWE FAD 5.90452
131 2JHF NAD 6.14973
132 6FHO FAD 6.25
133 2DKH FAD 6.25
134 5HSA FAS 6.25
135 5G3U FDA 6.25
136 5G3U ITW 6.25
137 4D04 FAD 6.25
138 4D04 NAP 6.25
139 2DKH 3HB 6.25
140 4IV9 FAD 6.25
141 5N0J FAD 6.25
142 1D4D FAD 6.25
143 4GUS FAD 6.45161
144 4GUT FAD 6.45161
145 5GSN NAP 6.59722
146 5GSN FAD 6.59722
147 3AXB PRO 6.59722
148 3AXB FAD 6.59722
149 1DJN ADP 6.59722
150 1U3U BNF 6.94444
151 1U3U NAD 6.94444
152 3TWO NDP 6.94444
153 2ZXI FAD 6.94444
154 1LSH PLD 6.94444
155 4MOP 2H5 7.29167
156 5XVH NAP 7.29167
157 5KVS NAP 7.29167
158 4JNA FAD 7.29167
159 1KJ8 GAR 7.29167
160 2CUL FAD 7.32759
161 4P83 U5P 7.69231
162 3BAZ NAP 7.98611
163 5Y77 FAD 7.98611
164 5KMS NAD 7.98611
165 3GCZ SAM 8.15603
166 2XYQ SAH 8.19672
167 1CF2 NAP 8.33333
168 4NTC FAD 8.33333
169 2PV7 NAD 8.68056
170 1RP0 AHZ 8.68056
171 4BJZ P3A 8.68056
172 4BJZ FAD 8.68056
173 5JY6 NAD 9.02778
174 5TOW ADN 9.375
175 5TOW NAI 9.375
176 1VM6 NAD 9.64912
177 4YRY FAD 9.72222
178 4YRY NAD 9.72222
179 2GAG NAD 10
180 5J60 FAD 10.0694
181 1TI7 NAP 10.0694
182 2VUT NAD 10.0694
183 3AD8 NAD 10.3448
184 4YSX FAD 10.8974
185 2R4J 13P 11.1111
186 2R4J FAD 11.1111
187 5TUF FAD 11.4583
188 5TUF TDC 11.4583
189 1V47 ADX 11.8056
190 5ODQ FAD 12.1528
191 3AYI HCI 12.1528
192 3AYI FAD 12.1528
193 2GSD NAD 12.5
194 3LKZ SFG 12.8472
195 4EIP FAD 12.8472
196 2NAD NAD 13.5417
197 1DLJ NAI 13.5417
198 1DLJ UGA 13.5417
199 4XYB NDP 14.2361
200 2F5Z FAD 17.1875
201 2FKA BEF 17.8295
202 5TCI MLI 18.4028
203 2VTD LKM 19.0972
204 5EES NAP 21.8623
Pocket No.: 6; Query (leader) PDB : 3JQB; Ligand: NAP; Similar sites found with APoc: 34
This union binding pocket(no: 6) in the query (biounit: 3jqb.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 2D7I UDP 1.73611
2 6FLZ MMA 2.08333
3 3A4T SFG 2.18978
4 1HDG NAD 2.43056
5 1XXA ARG 2.5641
6 6FDF SAH 2.77778
7 5YRG BGC GLC 2.8169
8 2JHP SAH 3.125
9 2IF8 ADP 3.125
10 5MPT SAH 3.125
11 4NYT PC 3.22581
12 1T10 F6P 3.81944
13 2PT9 2MH 3.81944
14 2I7C AAT 3.88693
15 3KYF 5GP 5GP 3.8961
16 1P31 EPU 4.86111
17 1APZ ASP 4.96454
18 1EJ0 SAM 5
19 3R51 MMA 5
20 3KP6 SAL 5.29801
21 5AHO TLA 5.55556
22 6D6Y SAH 5.55556
23 4W6Z 8ID 5.55556
24 5V6F MAN BMA MAN 5.7971
25 1O0S NAI 6.59722
26 1YS4 NAP 10.0694
27 5YRM BGC GLC 11.2676
28 5YRJ BGC GLC 11.2676
29 1NM5 NAD 11.33
30 5O4J PJL 14.9635
31 5O4J 9KH 14.9635
32 5O4J SAH 14.9635
33 1MFI FHC 15.7895
34 3KIF GDL 20.7547
Pocket No.: 7; Query (leader) PDB : 3JQB; Ligand: NAP; Similar sites found with APoc: 8
This union binding pocket(no: 7) in the query (biounit: 3jqb.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3E3U NVC 3.5533
2 2RGO FAD 3.81944
3 4O48 ASP 4.51389
4 1TL2 NDG 5.08475
5 3RGG AIR 7.54717
6 2GCG NDP 9.72222
7 4YEE 4CQ 14.4444
8 4URF 1PS 47.1774
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