Receptor
PDB id Resolution Class Description Source Keywords
3JQG 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITM ETHOXYBENZYL)SULFANYL]PYRIMIDINE-2,4-DIAMINE (AX6) 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
AX6 A:270;
B:270;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 18 uM
262.331 C12 H14 N4 O S COc1c...
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
3JQG 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITM ETHOXYBENZYL)SULFANYL]PYRIMIDINE-2,4-DIAMINE (AX6) 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 3JQG Ki = 18 uM AX6 C12 H14 N4 O S COc1ccc(cc....
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 3JQG Ki = 18 uM AX6 C12 H14 N4 O S COc1ccc(cc....
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 3JQG Ki = 18 uM AX6 C12 H14 N4 O S COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AX6 1 1
2 AX5 0.607843 0.818182
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JQG; Ligand: NAP; Similar sites found: 457
This union binding pocket(no: 1) in the query (biounit: 3jqg.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.005648 0.4502 1.04167
2 2WPB ZZI 0.01611 0.42259 1.04167
3 3GMB FAD 0.004793 0.40437 1.38889
4 2IXB NAD 0.0005622 0.41856 1.73611
5 2QZZ NAP 0.007094 0.4009 1.73611
6 2QZZ EMF 0.007527 0.4009 1.73611
7 4DSG FAD 0.02043 0.40007 1.73611
8 2G5C NAD 0.00107 0.42476 1.77936
9 5F5N NAD 0.0000808 0.46156 2.08333
10 3B1F NAD 0.00007362 0.44412 2.08333
11 1HYH NAD 0.000515 0.4386 2.08333
12 1I0Z NAI 0.0006758 0.43253 2.08333
13 2O4C NAD 0.0008351 0.43039 2.08333
14 3E1T FAD 0.002106 0.4284 2.08333
15 4XB2 NDP 0.0003645 0.42506 2.08333
16 4XB2 HSE 0.001239 0.42505 2.08333
17 5JE8 NAD 0.001361 0.42378 2.08333
18 3WQQ IB3 0.003305 0.41843 2.08333
19 3WQQ NDP 0.003305 0.41843 2.08333
20 3CMC NAD 0.009365 0.41656 2.08333
21 3NYC IAR 0.008175 0.4101 2.08333
22 3NYC FAD 0.008175 0.4101 2.08333
23 4KP7 NAP 0.009043 0.40587 2.08333
24 2CDU FAD 0.005255 0.40505 2.08333
25 4KP7 1UQ 0.00832 0.40392 2.08333
26 2JL1 NAP 0.0005971 0.41435 2.09059
27 5I39 FAD 0.007906 0.40004 2.20588
28 1ORR NAD 0.0000001027 0.58738 2.43056
29 2YY7 NAD 0.000001492 0.53783 2.43056
30 1WVG APR 0.00002032 0.48018 2.43056
31 1V6A TRE 0.002834 0.4645 2.43056
32 9LDB NAD 0.0001623 0.45821 2.43056
33 9LDT NAD 0.0002171 0.45327 2.43056
34 1U1I NAD 0.000645 0.4389 2.43056
35 2ZJ1 ARJ 0.004302 0.42178 2.43056
36 2ZJ1 NAD 0.004411 0.42133 2.43056
37 2Q7V FAD 0.003192 0.41904 2.43056
38 4RF7 ARG 0.02415 0.4144 2.43056
39 5EZ7 FAD 0.004183 0.41224 2.43056
40 1O6Z NAD 0.001063 0.41138 2.43056
41 1GPE FAD 0.006643 0.40973 2.43056
42 3RNM FAD 0.007117 0.40671 2.43056
43 1PN0 IPH 0.009235 0.4063 2.43056
44 1PN0 FAD 0.008829 0.4063 2.43056
45 3OZ2 FAD 0.007112 0.40389 2.43056
46 2F1K NAP 0.000395 0.44177 2.50896
47 4GLL NAD 0.0000001327 0.58098 2.77778
48 1KEW NAD 0.000008253 0.53534 2.77778
49 1KEW TYD 0.000009101 0.53244 2.77778
50 1UWK NAD 0.001491 0.4365 2.77778
51 1UWK URO 0.001491 0.4365 2.77778
52 2DFV NAD 0.000713 0.42856 2.77778
53 4OPC PGT 0.01196 0.42767 2.77778
54 4OPC FDA 0.0103 0.42767 2.77778
55 3L9W AMP 0.00106 0.42634 2.77778
56 1LLU NAD 0.003467 0.40995 2.77778
57 1B8U OAA 0.00329 0.40838 2.77778
58 1H2B NAJ 0.003616 0.40801 2.77778
59 3L9W GSH 0.003354 0.40405 2.77778
60 1B8U NAD 0.0007578 0.40329 2.77778
61 1UP7 NAD 0.002403 0.40194 2.77778
62 2Z3Y F2N 0.009898 0.40082 2.77778
63 4TQG NDP 0.00000008094 0.58289 2.78638
64 2DC1 NAD 0.0008581 0.42546 2.9661
65 3A4V PYR 0.0000007867 0.55782 3.125
66 3A4V NAD 0.0000007867 0.55782 3.125
67 1GV0 NAD 0.0002662 0.44828 3.125
68 2VHW NAI 0.001021 0.4335 3.125
69 1NVM NAD 0.001902 0.4164 3.125
70 2BH9 NAP 0.009836 0.41324 3.125
71 2C7G FAD 0.008493 0.41239 3.125
72 1H9A NAP 0.003275 0.41093 3.125
73 2C7G ODP 0.009704 0.40922 3.125
74 1MV8 NAD 0.002362 0.40549 3.125
75 1BXG NAD 0.002726 0.40268 3.125
76 5EOW FAD 0.006022 0.40043 3.125
77 1J5P NAD 0.0008257 0.42611 3.16206
78 1I2B NAD 0.000001234 0.57334 3.21782
79 1I2B UPG 0.004693 0.45104 3.21782
80 1I2B USQ 0.004693 0.45104 3.21782
81 4CNK FAD 0.001799 0.42596 3.32481
82 5BUK FAD 0.002005 0.43025 3.47222
83 5BVA FAD 0.00264 0.42533 3.47222
84 1PL6 572 0.001226 0.42523 3.47222
85 1E1M NAP 0.004516 0.42249 3.47222
86 1E1M FAD 0.004516 0.42249 3.47222
87 1CER NAD 0.001288 0.42164 3.47222
88 1PL6 NAD 0.0002598 0.42087 3.47222
89 1REO FAD 0.005899 0.40619 3.47222
90 1RSG FAD 0.008579 0.40247 3.47222
91 1YY5 FAD 0.009544 0.40236 3.47222
92 1R6D NAD 0.000001637 0.56704 3.81944
93 1R6D DAU 0.000003732 0.55088 3.81944
94 1BXK NAD 0.000000647 0.54793 3.81944
95 1LTH NAD 0.000312 0.4313 3.81944
96 4AP3 NAP 0.004084 0.42877 3.81944
97 4AP3 FAD 0.004084 0.42877 3.81944
98 4RQU NAD 0.001004 0.42436 3.81944
99 1GR0 NAD 0.002603 0.41488 3.81944
100 1V59 FAD 0.006334 0.41058 3.81944
101 2HQM FAD 0.008131 0.40342 3.81944
102 4MIG G3F 0.01254 0.40075 3.81944
103 1E6E FAD 0.002598 0.41729 3.90625
104 2FR1 NDP 0.0000001512 0.57876 4.16667
105 1N7G NDP 0.000009145 0.54895 4.16667
106 5MSO NAP 0.0000009436 0.53622 4.16667
107 1N7G GDR 0.00001113 0.53416 4.16667
108 3VPH NAD 0.0001127 0.46746 4.16667
109 3VPH OXM 0.0002993 0.45347 4.16667
110 5KKA 6V0 0.0003662 0.44585 4.16667
111 3T31 FAD 0.003472 0.42807 4.16667
112 3T31 DCQ 0.003771 0.42807 4.16667
113 3KB6 NAD 0.0009354 0.42402 4.16667
114 5U5G NAP 0.001701 0.41549 4.16667
115 2RAB NAD 0.01438 0.40849 4.16667
116 2RAB FAD 0.006777 0.40849 4.16667
117 5A04 BGC 0.01365 0.40699 4.16667
118 5A04 NDP 0.01139 0.40699 4.16667
119 1SC6 NAD 0.003787 0.40598 4.16667
120 1GET NAP 0.01921 0.40418 4.16667
121 4PIV NDP 0.0000001021 0.58337 4.39394
122 2C5A GDC 0.0000002835 0.59902 4.51389
123 2C5A NAD 0.0000002835 0.59902 4.51389
124 2GZ3 NAP 0.001694 0.43697 4.51389
125 4L8V NAP 0.0006851 0.43229 4.51389
126 3ABI NAD 0.0003364 0.43192 4.51389
127 1SAY PYR 0.00154 0.42393 4.51389
128 4TXI FAD 0.001769 0.41898 4.51389
129 2BRY FAD 0.002219 0.41639 4.51389
130 1LDM NAD 0.001172 0.41215 4.51389
131 1MO9 FAD 0.01813 0.4101 4.51389
132 4RSL FAD 0.00403 0.40966 4.51389
133 1JNR FAD 0.01383 0.41321 4.66667
134 4PVD NDP 0.0000001247 0.56728 4.86111
135 1J0X NAD 0.001236 0.43788 4.86111
136 3LZW FAD 0.00132 0.43138 4.86111
137 3LZW NAP 0.003282 0.43138 4.86111
138 3NJ4 AFX 0.01263 0.42968 4.86111
139 3V1Y NAD 0.0005741 0.42906 4.86111
140 3NJ4 NAD 0.01344 0.42844 4.86111
141 1HKU NAD 0.0008981 0.41162 4.86111
142 2V3A FAD 0.00461 0.40949 4.86111
143 1MUU NAD 0.002114 0.40732 4.86111
144 3GD4 NAD 0.0193 0.40683 4.86111
145 3GD4 FAD 0.01292 0.40603 4.86111
146 3RFV NAI 0.000001539 0.53128 4.86891
147 3RFV 15L 0.00005317 0.46803 4.86891
148 1H82 FAD 0.01004 0.40931 4.87288
149 1H82 GZZ 0.01205 0.40931 4.87288
150 4PLG NAI 0.0001972 0.46332 5.20833
151 2B4R NAD 0.0009041 0.42904 5.20833
152 2B4R AES 0.002159 0.41288 5.20833
153 1YQZ FAD 0.01202 0.40805 5.20833
154 3LAD FAD 0.007623 0.40457 5.20833
155 5JCA FAD 0.007732 0.40432 5.20833
156 5JCA NDP 0.01786 0.40197 5.20833
157 5IN4 6CK 0.0001012 0.53921 5.21978
158 5IN4 NAP 0.0001031 0.53921 5.21978
159 5IN4 GDP 0.0001155 0.53574 5.21978
160 2YG3 FAD 0.004771 0.41094 5.29801
161 3KO8 NAD 0.00000003716 0.60269 5.55556
162 1UDB NAD 0.0000004175 0.58948 5.55556
163 1UDB UFG 0.003582 0.45407 5.55556
164 5JAQ NAI 0.0005181 0.4489 5.55556
165 1GUZ NAD 0.0003524 0.44197 5.55556
166 5WGR FAD 0.003029 0.41895 5.55556
167 1C1X NAD 0.001595 0.418 5.55556
168 1BW9 NAD 0.003673 0.41551 5.55556
169 3G5S FAD 0.005095 0.40667 5.55556
170 1X7D ORN 0.005396 0.40567 5.55556
171 5U8U FAD 0.01624 0.4056 5.55556
172 2I3G NAP 0.001638 0.40141 5.55556
173 1LSS NAD 0.0007162 0.40669 5.71429
174 1XHC FAD 0.005088 0.40561 5.72207
175 2BKA NDP 0.00001483 0.49526 5.78512
176 4XQC NAD 0.00367 0.41851 5.89474
177 4XQC 13D 0.004453 0.416 5.89474
178 2C29 NAP 0.0000001704 0.5959 5.90278
179 4HXY NDP 0.00000005827 0.59289 5.90278
180 2C29 DQH 0.0000004631 0.57813 5.90278
181 1RKX NAD 0.0000002471 0.5395 5.90278
182 2V6G NAP 0.00000759 0.51021 5.90278
183 2CVQ NDP 0.0005879 0.43336 5.90278
184 1YKJ FAD 0.003626 0.43237 5.90278
185 1YKJ PHB 0.003626 0.43237 5.90278
186 3H9E NAD 0.001617 0.41202 5.90278
187 1WP4 NDP 0.002225 0.40951 5.90278
188 5HSA FAS 0.005862 0.40829 5.90278
189 1V8B NAD 0.004525 0.40765 5.90278
190 2RGJ FAD 0.00375 0.40739 5.90278
191 2QRK AMP 0.005247 0.40722 5.90278
192 3G2O SAM 0.005513 0.41775 6.02007
193 2JHF NAD 0.04355 0.40858 6.14973
194 1SB8 UD2 0.0000004332 0.59006 6.25
195 1SB8 NAD 0.0000006444 0.57777 6.25
196 3LU1 NAD 0.0000001581 0.55268 6.25
197 4ZGS NAD 0.0003984 0.42694 6.25
198 3OND NAD 0.005191 0.41589 6.25
199 3OND ADN 0.005191 0.41589 6.25
200 2X3N FAD 0.00328 0.41436 6.25
201 2DKH FAD 0.003039 0.41099 6.25
202 2DKH 3HB 0.005689 0.40683 6.25
203 1PZG A3D 0.0002873 0.40635 6.25
204 4D04 NAP 0.0149 0.40598 6.25
205 4D04 FAD 0.0149 0.40598 6.25
206 5G3U FDA 0.00574 0.40565 6.25
207 1Q0H NDP 0.009758 0.40449 6.25
208 1Q0H FOM 0.008892 0.40449 6.25
209 3OJO NAD 0.001518 0.40203 6.25
210 5T9E NAP 0.003106 0.40094 6.25
211 5CAE SIN 0.003863 0.40688 6.38978
212 3AB1 FAD 0.001415 0.43237 6.59722
213 1EZ4 NAD 0.0007301 0.42448 6.59722
214 1GTE FAD 0.01252 0.40795 6.59722
215 5T9F TYR 0.0009645 0.43569 6.64207
216 5T9F NAP 0.001162 0.43125 6.64207
217 3HVJ 705 0.003319 0.41415 6.78733
218 4ZRN NAD 0.00000002943 0.61086 6.94444
219 4ZRN UPG 0.0000003503 0.59007 6.94444
220 1RPN NDP 0.000002041 0.47777 6.94444
221 2PK3 A2R 0.00001604 0.46144 6.94444
222 1T26 NAI 0.000505 0.45272 6.94444
223 2A92 NAI 0.0003428 0.44698 6.94444
224 3UOY FAD 0.003398 0.43624 6.94444
225 3UOY NAP 0.003398 0.43624 6.94444
226 5M67 3D1 0.005731 0.41494 6.94444
227 5M67 NAD 0.006363 0.41305 6.94444
228 5M67 ADE 0.006365 0.41304 6.94444
229 2FZW NAD 0.009566 0.40143 6.94444
230 1U3U NAD 0.009229 0.40117 6.94444
231 1U3U BNF 0.009229 0.40117 6.94444
232 2DT5 NAD 0.000363 0.4347 7.109
233 2DBZ NAP 0.0009076 0.42606 7.18563
234 2HJR APR 0.0001144 0.47481 7.29167
235 1UXG NAD 0.000153 0.46903 7.29167
236 1LDN NAD 0.0003546 0.44494 7.29167
237 4MOP 2H5 0.01072 0.40591 7.29167
238 4JNA FAD 0.007875 0.40399 7.29167
239 3S5W FAD 0.004323 0.40244 7.29167
240 4J4H NAI 0.004085 0.41934 7.33591
241 4J4H 1J1 0.004085 0.41934 7.33591
242 4JK3 NAD 0.001331 0.41494 7.33591
243 4J1Q NDP 0.0000001879 0.56648 7.63889
244 4EUE NAI 0.00004835 0.48039 7.63889
245 1EBF NAD 0.001607 0.40649 7.63889
246 1S9D GDP 0.02551 0.40038 7.92683
247 4U7W NDP 0.00000001518 0.60857 7.98611
248 3MJE NDP 0.00000002312 0.60631 7.98611
249 1D7O NAD 0.0000008964 0.48356 7.98611
250 5MZI FYK 0.004713 0.42611 7.98611
251 3BAZ NAP 0.001341 0.42403 7.98611
252 5MZI FAD 0.005123 0.42387 7.98611
253 5KMS NAD 0.01366 0.40501 7.98611
254 5ODQ FAD 0.007426 0.40503 8.15217
255 4XUC 43G 0.00244 0.416 8.25688
256 4XUC SAM 0.00244 0.416 8.25688
257 3KLJ FAD 0.001774 0.42023 8.31169
258 1GY8 NAD 0.0000003029 0.5649 8.33333
259 1EQ2 NAP 0.0000005471 0.55284 8.33333
260 1Z45 NAD 0.0000001777 0.55094 8.33333
261 1U8X NAD 0.0009358 0.42709 8.33333
262 1CF2 NAP 0.002834 0.40274 8.33333
263 1SOW NAD 0.0002451 0.4527 8.53659
264 1V35 NAI 0.000006723 0.5279 8.68056
265 2PV7 NAD 0.001137 0.42075 8.68056
266 1EK6 UPG 0.000001256 0.57415 9.02778
267 1EK6 NAI 0.000001446 0.5693 9.02778
268 3OA2 NAD 0.001583 0.41056 9.02778
269 5JY6 NAD 0.01292 0.40099 9.02778
270 3B1J NAD 0.002884 0.40798 9.14454
271 5MDH NAD 0.0001356 0.45634 9.375
272 4MDH NAD 0.0003194 0.442 9.375
273 4GKV NAD 0.0009854 0.43161 9.375
274 1E5Q NDP 0.0008128 0.42791 9.375
275 3H8V ATP 0.0006822 0.40128 9.375
276 3CIF NAD 0.0004271 0.43874 9.72222
277 3CIF G3H 0.003493 0.411 9.72222
278 4YRY FAD 0.005613 0.41001 9.72222
279 3ORF NAD 0.0000008194 0.54396 9.96016
280 2GAG NAD 0.006093 0.40355 10
281 5J60 FAD 0.004214 0.41313 10.0694
282 1A5Z NAD 0.00009752 0.44196 10.3448
283 3AD8 NAD 0.005294 0.40265 10.3448
284 4X9M FAD 0.003451 0.41665 10.4167
285 4R1S NAP 0.0000000544 0.58101 10.7639
286 4K28 NAD 0.003599 0.4069 10.7639
287 4YSX FAD 0.008417 0.40187 10.8974
288 2Q1S NAI 0.0000008382 0.56758 11.1111
289 3GFB NAD 0.0007254 0.42828 11.1111
290 5UAV TFB 0.002327 0.4192 11.1111
291 5UAV NDP 0.002327 0.4192 11.1111
292 5GT9 NAP 0.000000006755 0.62948 11.4068
293 2PZM NAD 0.000007367 0.52895 11.8056
294 2PZM UDP 0.000007367 0.52895 11.8056
295 1Y1P NMN AMP PO4 0.000001695 0.50974 11.8056
296 3A06 NDP 0.001529 0.42405 11.8056
297 3A06 FOM 0.001802 0.42364 11.8056
298 4E5N NAD 0.002621 0.41095 11.8056
299 3WMX NAD 0.000002124 0.53076 12.1528
300 2EXX NAP 0.0004132 0.44657 12.1528
301 4K5S PM0 0.002746 0.42824 12.1528
302 4K5S FAD 0.001111 0.42824 12.1528
303 3AYI FAD 0.01145 0.40471 12.1528
304 3AYI HCI 0.01192 0.40471 12.1528
305 1OC2 NAD 0.000004167 0.55217 12.3563
306 1OC2 TDX 0.000004167 0.55217 12.3563
307 2Q1W NAD 0.0000007459 0.55154 12.5
308 2GSD NAD 0.001718 0.42327 12.5
309 4EIP K2C 0.007426 0.40859 12.8472
310 4EIP FAD 0.007426 0.40859 12.8472
311 2X6T NAP 0.0000002539 0.56582 13.1944
312 5DN9 NAD 0.0009618 0.43072 13.1944
313 1E7S NAP 0.0000002664 0.5691 13.5417
314 2Y6Q I7T 0.00232 0.42951 13.5417
315 2Y6Q FAD 0.0009683 0.42926 13.5417
316 2NAD NAD 0.002347 0.41787 13.5417
317 1DLJ UGA 0.00804 0.40962 13.5417
318 1DLJ NAI 0.008816 0.40794 13.5417
319 1WMA AB3 0.000006126 0.53223 13.8889
320 1WMA NDP 0.000006126 0.53223 13.8889
321 1DSS NAD 0.0005003 0.42786 13.8889
322 2VYN NAD 0.002455 0.40931 13.8889
323 2HMT NAI 0.001013 0.40912 13.8889
324 4D3F NAP 0.0009125 0.40512 13.8889
325 1HDR NAD 0.0001001 0.48803 14.3443
326 3O26 NDP 0.0000002519 0.56595 14.9306
327 3CH6 NAP 0.00000005038 0.63918 15.035
328 3CH6 311 0.00000005038 0.63918 15.035
329 4K26 NDP 0.00000001251 0.61901 15.2174
330 4K26 SFF 0.00000005401 0.60969 15.2174
331 5L4S 6KX 0.000001391 0.54957 15.2778
332 5L4S NAP 0.000001391 0.54957 15.2778
333 1VL0 NAI 0.000002115 0.51659 15.2778
334 5L53 NAP 0.000001385 0.50669 15.2778
335 3QV1 NAD 0.001489 0.41021 15.8537
336 2V3B FAD 0.004872 0.40746 16.3636
337 4O1M NAD 0.000006032 0.51228 17.0139
338 2F5Z FAD 0.008949 0.40262 17.1875
339 1GZ6 NAI 0.0000001776 0.54349 17.7083
340 5L4L NAP 0.0000003036 0.54291 17.7083
341 5L4L 7OX 0.000006967 0.52153 17.7083
342 1SNY NAP 0.00001084 0.49432 17.9775
343 2JJQ SAH 0.00911 0.4185 18.0556
344 4J36 FAD 0.001523 0.42284 18.75
345 4J36 1HR 0.00311 0.42146 18.75
346 1HDO NAP 0.00002847 0.49259 19.4175
347 3GGO ENO 0.0009258 0.44092 19.4444
348 3GGO NAI 0.0009258 0.44092 19.4444
349 1FK8 NAD 0.000000003082 0.62169 19.4553
350 2DKN NAI 0.0000000005247 0.66763 20.7843
351 1XSE NDP 0.000000002607 0.66475 21.6949
352 2Q46 NAP 0.00000008897 0.5813 25.6917
353 1A27 NAP 0.000004439 0.51746 26.7361
354 3HB5 NAP 0.00000003543 0.46991 26.7361
355 4YAG NAI 0.00000005065 0.61586 27.4306
356 1N5D NDP 0.0000009554 0.5454 27.7778
357 4Q9N NAI 0.00000222 0.53108 28.1879
358 1ZBQ NAD 0.00000005194 0.59698 29.5139
359 4J7U NAP 0.0000009784 0.5634 29.8611
360 4J7U YTZ 0.0000009784 0.5634 29.8611
361 3RJ5 NAD 0.0000002627 0.5803 31.4961
362 2BD0 NAP 0.000000005445 0.63545 31.9672
363 1OAA OAA 0.00000005403 0.61632 32.0463
364 3TN7 NJP 0.00000004384 0.59772 35.0195
365 2GDZ NAD 0.000000007302 0.62579 35.9551
366 1Z6Z NAP 0.0000006742 0.54931 36.5248
367 1W8D NAP 0.000000002206 0.62 37.7483
368 1W73 NAP 0.000000002924 0.61568 37.7483
369 4FC7 NAP 0.00000008628 0.60642 38.6282
370 4FC7 COA 0.00000008628 0.60642 38.6282
371 4D42 W0I 0.0000005546 0.58307 39.0071
372 4D42 NAP 0.0000005546 0.58307 39.0071
373 1W6U NAP 0.000000003141 0.61367 39.0728
374 2BGM NAJ 0.0000000474 0.58378 39.2086
375 2PD4 DCN 0.000005953 0.52114 39.6364
376 2PD4 NAD 0.000006921 0.51854 39.6364
377 3ZV6 4HB 0.0000002406 0.58825 39.8577
378 3ZV6 NAD 0.0000002204 0.58825 39.8577
379 3V1U NAD 0.000000004393 0.61535 39.9306
380 4OSP NAP 0.0000000002411 0.6807 40.3042
381 3OIG NAD 0.000001723 0.52939 40.6015
382 4O0L NDP 0.0000000006499 0.66923 40.7273
383 3GEG NAD 0.000000003254 0.63434 41.2955
384 1BDB NAD 0.0000007787 0.50889 41.5162
385 1JA9 NDP 0.000000001694 0.65537 41.6058
386 1NNU TCT 0.00004043 0.52765 41.6667
387 1NNU NAD 0.00003897 0.52765 41.6667
388 3WXB NDP 0.0000002599 0.53721 41.9355
389 1U7T TDT 0.000000009552 0.64368 42.1456
390 1E3W NAD 0.00000001252 0.61667 42.1456
391 1U7T NAD 0.00000002182 0.6025 42.1456
392 3RKR NAP 0.00006807 0.4066 42.3664
393 1E6W NAD 0.000000009762 0.59696 42.6923
394 1QG6 NAD 0.000002709 0.54673 42.9119
395 1QG6 TCL 0.000002709 0.54673 42.9119
396 1IY8 NAD 0.000000004013 0.63832 43.0712
397 4OHU NAD 0.000003843 0.55365 43.2526
398 4OHU 2TK 0.000003843 0.55365 43.2526
399 5CG1 NAD BBN 0.000003598 0.56 43.4028
400 1NFQ NAI 0.000000004502 0.6387 43.4615
401 2Q2V NAD 0.000000001666 0.65798 43.5294
402 2WYV NAD 0.00000704 0.50967 43.6782
403 2JAH NDP 0.00000004347 0.59786 43.7247
404 4KWI NAP 0.00000000006506 0.58283 43.7262
405 4KWI 1TJ 0.0000000000732 0.57418 43.7262
406 4ITU NAI 0.000000004994 0.63918 43.8662
407 4ITU 1HS 0.00000001358 0.63918 43.8662
408 5ITV NAI 0.0000000009924 0.66204 43.9216
409 3OJF NDP 0.000001971 0.54023 43.9689
410 3OJF IMJ 0.000003364 0.54013 43.9689
411 2JAP NDP 0.0000000127 0.58394 44.1296
412 1UZN NAP 0.00005907 0.42226 44.1296
413 1G0N PHH 0.0000000003319 0.70301 44.1696
414 1G0N NDP 0.0000000002812 0.69981 44.1696
415 1X1T NAD 0.000000001853 0.65616 44.2308
416 3ICC NAP 0.0000000000169 0.73396 44.3137
417 3VZS NAP 0.00000001506 0.64065 44.358
418 3VZS CAA 0.00000005844 0.63981 44.358
419 3QWI NAP 0.0000000002485 0.68811 44.4444
420 3QWI CUE 0.0000000007718 0.68811 44.4444
421 3A28 NAD 0.000000007953 0.60024 44.5736
422 4FN4 NAD 0.000000001876 0.64875 44.8819
423 1AE1 NAP 0.000000003317 0.64619 45.0549
424 2ZAT NAP 0.00000007691 0.586 45.3846
425 5EPO NAP 0.0000009805 0.54298 45.4198
426 4ZA2 NAD 0.00000001592 0.61024 45.4545
427 1XG5 NAP 0.000000007799 0.59214 45.5197
428 2DTX BMA 0.00000001081 0.63791 45.8333
429 2RH4 EMO 0.000000007013 0.65593 45.8484
430 3AFN NAP 0.000000001374 0.66129 46.124
431 1ZEM NAD 0.000000002849 0.62959 46.1832
432 3NUG NAD 0.000000001678 0.65312 46.5587
433 5T2U NAP 0.000000001177 0.66393 46.7742
434 1VL8 NAP 0.000000006066 0.57988 46.8165
435 3O03 NAP 0.000000002818 0.62988 46.875
436 2EWM NAD 0.000000006389 0.63042 46.988
437 3AY6 NAI 0.00000001372 0.62998 47.2119
438 3AY6 BGC 0.0000000495 0.62679 47.2119
439 1O5I NAD 0.00003951 0.44597 47.3896
440 1ZK4 NAP 0.00000002633 0.61673 47.4104
441 1ZK4 AC0 0.003757 0.46862 47.4104
442 1H5Q NAP 0.0000000004805 0.67436 47.5472
443 2CFC NAD 0.000000004395 0.63188 47.6
444 2WSB NAD 0.0000000219 0.6273 47.6378
445 2AE2 NAP 0.000000002052 0.66896 47.6923
446 2AE2 PTO 0.000000002052 0.66896 47.6923
447 1XKQ NDP 0.000000005748 0.63677 47.8571
448 2B4Q NAP 0.00000002558 0.6046 48.1884
449 1PR9 NAP 0.000000002886 0.64857 48.3607
450 3D3W NAP 0.000000007463 0.6323 48.3607
451 3U4C NDP 0.000001391 0.53505 48.3986
452 4NBW NAD 0.00000003639 0.59394 48.6381
453 4QED NAP 0.00000002718 0.60357 48.7903
454 3OID NDP 0.000000000213 0.69322 48.8372
455 4NBT NAD 0.00000001305 0.61358 49.1667
456 2AG5 NAD 0.0000007152 0.54831 49.187
457 1GEE NAD 0.000000007839 0.59989 49.4253
458 4NBU NAI 0.000000001855 0.61414 50
Pocket No.: 2; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3jqg.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3jqg.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JQG; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3jqg.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3JQG; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3jqg.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3jqg.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3JQG; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3jqg.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3JQG; Ligand: AX6; Similar sites found: 28
This union binding pocket(no: 8) in the query (biounit: 3jqg.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YVF NAD 0.04181 0.42813 2.08333
2 2VVL FAD 0.04838 0.41137 2.43056
3 2VVM FAD 0.04827 0.41044 2.43056
4 4CZG QH3 0.03926 0.41045 3.125
5 4CZG ADP 0.04306 0.40732 3.125
6 1NV8 MEQ 0.04293 0.40036 3.87324
7 1W4R TTP 0.04131 0.4009 4.61538
8 4PVD NDP 0.04423 0.40004 4.86111
9 4G6I RS3 0.02664 0.41711 5.20833
10 4FWE FAD 0.03697 0.4185 5.90452
11 1SB8 UD2 0.01777 0.44223 6.25
12 4GUS FAD 0.03268 0.42257 6.45161
13 4HSU FAD 0.03818 0.41855 6.45161
14 4GUT FAD 0.04319 0.41692 6.45161
15 2E5A LAQ 0.04426 0.40011 7.63889
16 4R33 TRP 0.01719 0.42818 8.68056
17 4R33 SAH 0.01719 0.42818 8.68056
18 1EK6 NAI 0.04452 0.41947 9.02778
19 2Q1W NAD 0.0282 0.4164 12.5
20 1KBJ FMN 0.02021 0.41624 13.8889
21 1M5B BN1 0.03837 0.44458 18.6312
22 1XSE NDP 0.02285 0.42788 21.6949
23 1OAA OAA 0.02913 0.4244 32.0463
24 4FC7 NAP 0.0449 0.41374 38.6282
25 4FC7 COA 0.0449 0.41374 38.6282
26 3ZV6 4HB 0.02761 0.4254 39.8577
27 1U7T TDT 0.0144 0.4389 42.1456
28 1ZK4 NAP 0.04454 0.4069 47.4104
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