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: 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 : 3JQ8; Ligand: DX3; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3jq8.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JQ8; Ligand: NAP; 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: 3jq8.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JQ8; Ligand: NAP; 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: 3jq8.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JQ8; Ligand: NAP; Similar sites found: 458
This union binding pocket(no: 4) in the query (biounit: 3jq8.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.006833 0.44828 1.04167
2 2WPB ZZI 0.02156 0.41836 1.04167
3 4XUC SAM 0.002651 0.40931 1.37615
4 4XUC 43G 0.002651 0.40931 1.37615
5 2IXB NAD 0.000809 0.41922 1.38889
6 5E8J SAH 0.01422 0.41177 1.38889
7 2D7I UDP 0.01144 0.42015 1.73611
8 2QZZ EMF 0.005057 0.40297 1.73611
9 2QZZ NAP 0.004749 0.40297 1.73611
10 2G5C NAD 0.00144 0.41413 1.77936
11 3B1F NAD 0.00006548 0.49278 2.08333
12 5F5N NAD 0.00004484 0.46104 2.08333
13 2YVJ NAI 0.002146 0.439 2.08333
14 3T31 FAD 0.002434 0.42927 2.08333
15 3T31 DCQ 0.002655 0.42927 2.08333
16 5JE8 NAD 0.001179 0.42923 2.08333
17 1HYH NAD 0.0004995 0.42694 2.08333
18 1I0Z NAI 0.000707 0.42576 2.08333
19 2O4C NAD 0.0009998 0.42153 2.08333
20 3WQQ IB3 0.002117 0.42092 2.08333
21 3CMC NAD 0.007382 0.41635 2.08333
22 4XB2 HSE 0.001802 0.41319 2.08333
23 4XB2 NDP 0.0004617 0.4128 2.08333
24 4KP7 NAP 0.005947 0.40863 2.08333
25 2CDU FAD 0.00324 0.40831 2.08333
26 1VKO NAD 0.001264 0.40812 2.08333
27 4KP7 1UQ 0.005682 0.4059 2.08333
28 2YVF FAD 0.01425 0.40124 2.08333
29 2YVF NAD 0.01476 0.40124 2.08333
30 2JL1 NAP 0.0003724 0.41349 2.09059
31 3A4T SFG 0.00611 0.40886 2.18978
32 5I39 FAD 0.005711 0.40091 2.20588
33 3HVJ 705 0.003492 0.40816 2.26244
34 2YY7 NAD 0.000002263 0.52154 2.43056
35 1WVG APR 0.00001008 0.48002 2.43056
36 1V6A TRE 0.00272 0.46847 2.43056
37 9LDT NAD 0.0002107 0.4471 2.43056
38 9LDB NAD 0.0001704 0.44409 2.43056
39 5CAE SIN 0.001602 0.41643 2.43056
40 1U1I NAD 0.0004801 0.41567 2.43056
41 1GPE FAD 0.004174 0.41306 2.43056
42 3CGD NAD 0.0139 0.41038 2.43056
43 3CGD FAD 0.0139 0.41038 2.43056
44 3CGD COA 0.0139 0.41038 2.43056
45 1O6Z NAD 0.0006905 0.40967 2.43056
46 3B1J NAD 0.001994 0.40881 2.43056
47 1HDG NAD 0.004102 0.40739 2.43056
48 5EZ7 FAD 0.004239 0.40701 2.43056
49 1GQ2 NAP 0.00319 0.40366 2.43056
50 5CAE COA 0.001003 0.4029 2.43056
51 1PN0 IPH 0.008958 0.40228 2.43056
52 1PN0 FAD 0.008551 0.40228 2.43056
53 3GMB FAD 0.004309 0.40122 2.43056
54 4DPL NAP 0.003401 0.40008 2.43056
55 2F1K NAP 0.0003014 0.44958 2.50896
56 3CBG SAH 0.01273 0.40719 2.58621
57 2P3V SRT 0.02854 0.41099 2.73438
58 4GLL NAD 0.00000008122 0.57828 2.77778
59 1KEW NAD 0.000005894 0.53277 2.77778
60 1KEW TYD 0.000006284 0.5305 2.77778
61 1UWK NAD 0.001478 0.43107 2.77778
62 3L9W AMP 0.0007143 0.42705 2.77778
63 4OPC FDA 0.009708 0.42431 2.77778
64 2DFV NAD 0.0005314 0.42413 2.77778
65 5H81 NAP 0.003142 0.42118 2.77778
66 1F8G NAD 0.004188 0.41586 2.77778
67 3L9W GSH 0.002123 0.40496 2.77778
68 1BGV GLU 0.04724 0.40156 2.77778
69 4TQG NDP 0.00000004652 0.57821 2.78638
70 2DC1 NAD 0.0008146 0.41772 2.9661
71 4NON GDP 0.02928 0.4034 3.07692
72 3A4V PYR 0.00000117 0.4935 3.125
73 3A4V NAD 0.00000117 0.4935 3.125
74 2VHW NAI 0.0007476 0.43294 3.125
75 2BH9 NAP 0.007061 0.42266 3.125
76 1H9A NAP 0.001771 0.41603 3.125
77 2C7G FAD 0.007113 0.41096 3.125
78 4DFU QUE 0.02768 0.40846 3.125
79 2C7G ODP 0.008195 0.4077 3.125
80 1NVM NAD 0.002237 0.40296 3.125
81 1MV8 NAD 0.001693 0.40282 3.125
82 2IF8 ADP 0.0439 0.40172 3.125
83 5EOW FAD 0.004447 0.40069 3.125
84 1J5P NAD 0.0008668 0.42832 3.16206
85 1I2B NAD 0.000001389 0.56169 3.21782
86 1I2B USQ 0.003851 0.44996 3.21782
87 1I2B UPG 0.003851 0.44996 3.21782
88 4NYT PC 0.003987 0.41808 3.22581
89 1SW1 PBE 0.02397 0.41795 3.27273
90 4CNK FAD 0.001689 0.42155 3.32481
91 1CER NAD 0.0007768 0.4333 3.47222
92 5BUK FAD 0.001537 0.42943 3.47222
93 5BVA FAD 0.001979 0.42506 3.47222
94 1PL6 572 0.001219 0.41964 3.47222
95 2P41 SAH 0.006115 0.41843 3.47222
96 1PL6 NAD 0.0001631 0.41821 3.47222
97 4TTB FMN 0.007658 0.41741 3.47222
98 1E1M FAD 0.004918 0.41601 3.47222
99 1REO FAD 0.004349 0.40658 3.47222
100 3GGF GVD 0.02339 0.40472 3.47222
101 1YY5 FAD 0.007182 0.40275 3.47222
102 1RSG FAD 0.006556 0.4025 3.47222
103 3ICS FAD 0.005933 0.40026 3.47222
104 1R6D NAD 0.000001538 0.55874 3.81944
105 1R6D DAU 0.000003526 0.54295 3.81944
106 1BXK NAD 0.0000004894 0.5404 3.81944
107 1LTH NAD 0.0002349 0.46122 3.81944
108 4RQU NAD 0.0008739 0.42519 3.81944
109 1T10 F6P 0.01872 0.42265 3.81944
110 1GR0 NAD 0.002309 0.41161 3.81944
111 1V59 FAD 0.0048 0.41063 3.81944
112 2PT9 2MH 0.003679 0.40385 3.81944
113 4MIG G3F 0.008352 0.40351 3.81944
114 1A99 PUT 0.03143 0.40206 3.81944
115 1E6E FAD 0.002561 0.41226 3.90625
116 1R18 SAH 0.007073 0.40614 3.96476
117 1P77 ATR 0.009061 0.43845 4.04412
118 2FR1 NDP 0.0000001684 0.54781 4.16667
119 1N7G NDP 0.00001262 0.53463 4.16667
120 5MSO NAP 0.0000005975 0.52688 4.16667
121 1N7G GDR 0.0000154 0.52006 4.16667
122 5KKA 6V0 0.0002209 0.44782 4.16667
123 3VPH NAD 0.0001492 0.43777 4.16667
124 3KB6 NAD 0.0009281 0.42716 4.16667
125 3VPH OXM 0.0002804 0.41959 4.16667
126 1GET NAP 0.008788 0.41439 4.16667
127 3SQP FAD 0.0415 0.41179 4.16667
128 5U5G NAP 0.001637 0.40884 4.16667
129 2RAB FAD 0.005158 0.40848 4.16667
130 2RAB NAD 0.01136 0.40848 4.16667
131 1ZMD NAI 0.004617 0.40532 4.16667
132 5A04 BGC 0.01397 0.40223 4.16667
133 5A04 NDP 0.0116 0.40223 4.16667
134 1SC6 NAD 0.003781 0.40095 4.16667
135 4PIV NDP 0.0000002126 0.56037 4.39394
136 3ABI NAD 0.0002297 0.44413 4.51389
137 2GZ3 NAP 0.001015 0.44042 4.51389
138 2C5A NAD 0.000000645 0.43221 4.51389
139 2C5A GDC 0.000000645 0.43221 4.51389
140 4L8V NAP 0.000846 0.42283 4.51389
141 1SAY PYR 0.001284 0.42139 4.51389
142 4TXI FAD 0.001223 0.41958 4.51389
143 1LDM NAD 0.001055 0.41922 4.51389
144 2BRY FAD 0.001903 0.41358 4.51389
145 4RSL FAD 0.002652 0.41167 4.51389
146 1WDK NAD 0.0006956 0.40699 4.51389
147 1MO9 FAD 0.01747 0.40662 4.51389
148 1JNR FAD 0.01233 0.41101 4.66667
149 4PVD NDP 0.0000001143 0.55192 4.86111
150 3V1Y NAD 0.0004263 0.44362 4.86111
151 1J0X NAD 0.0009806 0.43618 4.86111
152 3NJ4 AFX 0.01174 0.42673 4.86111
153 3NJ4 NAD 0.0119 0.42646 4.86111
154 2NU8 COA 0.001689 0.41993 4.86111
155 1HKU NAD 0.0009343 0.41699 4.86111
156 1P31 EPU 0.01075 0.40732 4.86111
157 1MUU NAD 0.004591 0.40541 4.86111
158 2V3A FAD 0.005707 0.40092 4.86111
159 3RFV NAI 0.0000008603 0.54519 4.86891
160 3RFV 15L 0.00002212 0.4945 4.86891
161 1H82 GZZ 0.008915 0.41036 4.87288
162 1H82 FAD 0.007353 0.41036 4.87288
163 1WMA AB3 0.000001142 0.55249 5.07246
164 1WMA NDP 0.000001142 0.55249 5.07246
165 1GV0 NAD 0.0002031 0.44615 5.20833
166 2B4R NAD 0.000759 0.42053 5.20833
167 4PLG NAI 0.0001884 0.41785 5.20833
168 5JJR SAH 0.008336 0.41233 5.20833
169 2B4R AES 0.002136 0.40768 5.20833
170 5JCA NDP 0.01218 0.40472 5.20833
171 5JCA FAD 0.005897 0.40432 5.20833
172 3LAD FAD 0.006183 0.40351 5.20833
173 4BG4 ARG 0.04092 0.40254 5.20833
174 5IN4 NAP 0.0001374 0.52636 5.21978
175 5IN4 6CK 0.0001349 0.52636 5.21978
176 5IN4 GDP 0.0001506 0.52342 5.21978
177 3KO8 NAD 0.00000002815 0.57486 5.55556
178 5JAQ NAI 0.0001496 0.46381 5.55556
179 1UDB NAD 0.0000003495 0.44467 5.55556
180 1GUZ NAD 0.0002473 0.43956 5.55556
181 1C1X NAD 0.001423 0.42288 5.55556
182 1BW9 NAD 0.003527 0.41904 5.55556
183 2I3G NAP 0.001406 0.4108 5.55556
184 4W6Z 8ID 0.002939 0.40994 5.55556
185 5U8U FAD 0.01224 0.40651 5.55556
186 1X7D ORN 0.005244 0.4013 5.55556
187 4KOA NDP 0.002011 0.44424 5.70571
188 1LSS NAD 0.0005195 0.40469 5.71429
189 1XHC FAD 0.003831 0.40549 5.72207
190 2BKA NDP 0.000009386 0.49221 5.78512
191 4XQC NAD 0.00353 0.41411 5.89474
192 4XQC 13D 0.004127 0.41235 5.89474
193 4HXY NDP 0.00000005245 0.58335 5.90278
194 1RKX NAD 0.0000001979 0.5522 5.90278
195 2V6G NAP 0.000009385 0.49819 5.90278
196 2C29 NAP 0.0000002114 0.47916 5.90278
197 2C29 DQH 0.0000007517 0.4633 5.90278
198 2CVQ NDP 0.000235 0.44702 5.90278
199 1YKJ PHB 0.003297 0.429 5.90278
200 1YKJ FAD 0.003297 0.429 5.90278
201 3H9E NAD 0.001293 0.42453 5.90278
202 2QRK AMP 0.001694 0.4215 5.90278
203 1WP4 NDP 0.001603 0.41792 5.90278
204 1V8B NAD 0.003922 0.4051 5.90278
205 4FWE FAD 0.007418 0.40129 5.90452
206 1F8F NAD 0.005682 0.40168 5.92992
207 3G2O SAM 0.004913 0.42273 6.02007
208 2JHF NAD 0.03803 0.40762 6.14973
209 1SB8 UD2 0.0000004151 0.58067 6.25
210 1SB8 NAD 0.0000005683 0.57004 6.25
211 3LU1 NAD 0.0000001533 0.56362 6.25
212 1X14 NAD 0.002459 0.4402 6.25
213 4ZGS NAD 0.0003162 0.42081 6.25
214 2DKH FAD 0.002012 0.41265 6.25
215 1PZG A3D 0.0002941 0.41169 6.25
216 3OND ADN 0.005429 0.41023 6.25
217 5HSA FAS 0.003991 0.41006 6.25
218 2DKH 3HB 0.003867 0.40857 6.25
219 5G3U FDA 0.003975 0.40706 6.25
220 4D04 NAP 0.01112 0.407 6.25
221 4D04 FAD 0.01112 0.407 6.25
222 1ZQ9 SAM 0.004057 0.42649 6.31579
223 1EZ4 NAD 0.0005975 0.41817 6.59722
224 1OC2 NAD 0.000003426 0.41511 6.59722
225 1OC2 TDX 0.000003426 0.41511 6.59722
226 1O0S NAI 0.004953 0.40975 6.59722
227 1O94 ADP 0.007115 0.40039 6.59722
228 5T9F TYR 0.001436 0.42315 6.64207
229 5T9F NAP 0.001663 0.41951 6.64207
230 1B8U OAA 0.001604 0.41511 6.68693
231 1B8U NAD 0.0002878 0.41128 6.68693
232 1KYQ NAD 0.003333 0.43411 6.93431
233 4ZRN NAD 0.00000002462 0.56135 6.94444
234 2HJR APR 0.00007245 0.48646 6.94444
235 1RPN NDP 0.000002492 0.48345 6.94444
236 2PK3 A2R 0.000007329 0.46211 6.94444
237 4ZRN UPG 0.0000002579 0.456 6.94444
238 1T26 NAI 0.0005376 0.44547 6.94444
239 2A92 NAI 0.0003653 0.43952 6.94444
240 3UOY FAD 0.003017 0.43329 6.94444
241 3UOY NAP 0.003017 0.43329 6.94444
242 5M67 ADE 0.005947 0.40947 6.94444
243 5M67 3D1 0.006344 0.40834 6.94444
244 5M67 NAD 0.006559 0.40775 6.94444
245 2DT5 NAD 0.000375 0.43925 7.109
246 5DA3 58V 0.03306 0.4007 7.16981
247 2DBZ NAP 0.0009111 0.41865 7.18563
248 1UXG NAD 0.0001683 0.46057 7.29167
249 1LDN NAD 0.0002982 0.4414 7.29167
250 4J4H NAI 0.003512 0.41696 7.33591
251 4J4H 1J1 0.003512 0.41696 7.33591
252 4JK3 NAD 0.0009719 0.4118 7.33591
253 4J1Q NDP 0.00000009422 0.56197 7.63889
254 4EUE NAI 0.00001368 0.49372 7.63889
255 1EBF NAD 0.001088 0.40564 7.63889
256 3MJE NDP 0.00000001515 0.60143 7.98611
257 4U7W NDP 0.00000002099 0.58483 7.98611
258 1D7O NAD 0.000001042 0.49003 7.98611
259 3BAZ NAP 0.001221 0.42862 7.98611
260 5MZI FYK 0.003181 0.42825 7.98611
261 5MZI FAD 0.003056 0.42825 7.98611
262 5KMS NAD 0.01129 0.40409 7.98611
263 2XYQ SAH 0.008811 0.41124 8.19672
264 3KLJ FAD 0.001105 0.40558 8.31169
265 1Z45 NAD 0.0000001059 0.56965 8.33333
266 1GY8 NAD 0.0000001973 0.55189 8.33333
267 1EQ2 NAP 0.0000008959 0.53477 8.33333
268 1U8X NAD 0.001025 0.42853 8.33333
269 4NTC FAD 0.005832 0.40356 8.33333
270 1SOW NAD 0.0002219 0.44775 8.53659
271 1DCP HBI 0.01251 0.42874 8.65385
272 1V35 NAI 0.000006914 0.44824 8.68056
273 2PV7 NAD 0.0003479 0.44375 8.68056
274 1EK6 UPG 0.000001045 0.56787 9.02778
275 1EK6 NAI 0.000001134 0.56413 9.02778
276 3OA2 NAD 0.0005172 0.43391 9.02778
277 2UYQ SAM 0.02497 0.41739 9.02778
278 4CJN QNZ 0.03185 0.409 9.02778
279 5JY6 NAD 0.01037 0.4005 9.02778
280 5MDH NAD 0.00009595 0.46552 9.375
281 4MDH NAD 0.0002058 0.45262 9.375
282 1E5Q NDP 0.0006053 0.4313 9.375
283 4GKV NAD 0.000733 0.40881 9.375
284 3CIF NAD 0.000388 0.43241 9.72222
285 3CIF G3H 0.003144 0.40766 9.72222
286 4YRY FAD 0.00519 0.40652 9.72222
287 3ORF NAD 0.0000007133 0.54334 9.96016
288 2GAG NAD 0.004477 0.40397 10
289 1ORR NAD 0.00000007201 0.58232 10.0694
290 5J60 FAD 0.003223 0.41271 10.0694
291 1A5Z NAD 0.00009363 0.48617 10.3448
292 3AD8 NAD 0.004322 0.40116 10.3448
293 4X9M FAD 0.003505 0.41128 10.4167
294 4R1S NAP 0.00000005271 0.59834 10.7639
295 4K28 NAD 0.002884 0.41357 10.7639
296 4YSX FAD 0.006596 0.40048 10.8974
297 2Q1S NAI 0.0000005209 0.566 11.1111
298 3GFB NAD 0.0005787 0.43515 11.1111
299 5UAV TFB 0.002749 0.41107 11.1111
300 5UAV NDP 0.002749 0.41107 11.1111
301 2R4J 13P 0.009962 0.40274 11.1111
302 5GT9 NAP 0.000000001504 0.64166 11.4068
303 2IZ1 ATR 0.01665 0.4209 11.4583
304 2PZM UDP 0.000005908 0.52419 11.8056
305 2PZM NAD 0.000005908 0.52419 11.8056
306 1Y1P NMN AMP PO4 0.000002022 0.49385 11.8056
307 3A06 NDP 0.001001 0.42553 11.8056
308 3A06 FOM 0.001188 0.42516 11.8056
309 4E5N NAD 0.00229 0.40294 11.8056
310 3WMX NAD 0.000002549 0.53165 12.1528
311 2EXX NAP 0.0002825 0.42388 12.1528
312 4K5S FAD 0.0009727 0.40752 12.1528
313 2Q1W NAD 0.0000004331 0.533 12.5
314 4EIP K2C 0.007743 0.40318 12.8472
315 4EIP FAD 0.007743 0.40318 12.8472
316 2X6T NAP 0.000000419 0.54719 13.1944
317 5DN9 NAD 0.001114 0.42246 13.1944
318 2OOR NAD 0.005399 0.41115 13.2184
319 1E7S NAP 0.0000003894 0.55242 13.5417
320 2Y6Q FAD 0.0009915 0.41113 13.5417
321 2NAD NAD 0.002978 0.40856 13.5417
322 1DSS NAD 0.0003407 0.42422 13.8889
323 2HMT NAI 0.0006072 0.40808 13.8889
324 2VYN NAD 0.001863 0.40724 13.8889
325 2NU5 NAG 0.01164 0.40982 13.9344
326 2NUO BGC 0.0188 0.40323 13.9344
327 2HYR BGC GLC 0.01483 0.40118 13.9344
328 3O26 NDP 0.00000003588 0.58735 14.9306
329 3CH6 NAP 0.00000002057 0.64395 15.035
330 3CH6 311 0.00000002057 0.64395 15.035
331 4K26 NDP 0.000000004005 0.614 15.2174
332 4K26 SFF 0.00000001599 0.53411 15.2174
333 5L4S NAP 0.0000001971 0.57301 15.2778
334 5L4S 6KX 0.0000001971 0.57301 15.2778
335 5L53 NAP 0.000000104 0.53004 15.2778
336 1VL0 NAI 0.000001063 0.51351 15.2778
337 3QV1 NAD 0.0009008 0.40896 15.8537
338 4O1M NAD 0.000005264 0.50584 17.0139
339 2F5Z FAD 0.006916 0.4025 17.1875
340 1GZ6 NAI 0.00000009721 0.56317 17.7083
341 5L4L NAP 0.0000000927 0.54651 17.7083
342 5L4L 7OX 0.000004064 0.52202 17.7083
343 2FKA BEF 0.02931 0.41959 17.8295
344 1SNY NAP 0.000003995 0.49815 17.9775
345 4J36 FAD 0.001319 0.41966 18.75
346 4J36 1HR 0.002831 0.41792 18.75
347 1HDO NAP 0.00002404 0.46082 19.4175
348 3GGO NAI 0.0008935 0.43568 19.4444
349 3GGO ENO 0.0008935 0.43568 19.4444
350 1FK8 NAD 0.0000000004794 0.68676 19.4553
351 2DKN NAI 0.0000000001544 0.68355 20.7843
352 1XSE NDP 0.0000000008064 0.67174 21.6949
353 2Q46 NAP 0.00000004973 0.58759 25.6917
354 1A27 NAP 0.00000239 0.51874 26.7361
355 3HB5 NAP 0.00000002796 0.48235 26.7361
356 4YAG NAI 0.00000001012 0.63214 27.4306
357 1N5D NDP 0.0000001631 0.55465 27.7778
358 4Q9N NAI 0.000002124 0.52258 28.1879
359 1ZBQ NAD 0.00000002332 0.57763 29.5139
360 4J7U YTZ 0.0000004555 0.56683 29.8611
361 4J7U NAP 0.0000004555 0.56683 29.8611
362 3RJ5 NAD 0.0000002291 0.5067 31.4961
363 2BD0 NAP 0.000000002164 0.615 31.9672
364 1OAA OAA 0.0000000247 0.50622 32.0463
365 3TN7 NJP 0.00000001297 0.60629 35.0195
366 2GDZ NAD 0.000000001432 0.63997 35.9551
367 1Z6Z NAP 0.0000003594 0.5497 36.5248
368 1W8D NAP 0.00000000115 0.67908 37.7483
369 1W73 NAP 0.000000001744 0.67166 37.7483
370 4FC7 NAP 0.00000009053 0.59455 38.6282
371 4FC7 COA 0.00000009053 0.59455 38.6282
372 4D42 W0I 0.0000008533 0.56551 39.0071
373 4D42 NAP 0.0000008533 0.56551 39.0071
374 1W6U NAP 0.000000001856 0.60189 39.0728
375 2BGM NAJ 0.00000001434 0.58549 39.2086
376 2PD4 DCN 0.000005964 0.51244 39.6364
377 2PD4 NAD 0.000006597 0.51075 39.6364
378 3ZV6 NAD 0.00000005943 0.50726 39.8577
379 3ZV6 4HB 0.00000006535 0.50095 39.8577
380 3V1U NAD 0.0000000005685 0.62644 39.9306
381 4OSP NAP 0.00000000005167 0.68717 40.3042
382 3OIG NAD 0.000001357 0.51942 40.6015
383 4O0L NDP 0.0000000003472 0.65287 40.7273
384 3GEG NAD 0.0000000004162 0.64685 41.2955
385 1BDB NAD 0.0000001941 0.53848 41.5162
386 1JA9 NDP 0.0000000003422 0.6685 41.6058
387 3WXB NDP 0.00000005066 0.57324 41.9355
388 1U7T NAD 0.00000000429 0.63478 42.1456
389 1E3W NAD 0.000000004122 0.6227 42.1456
390 1U7T TDT 0.000000002549 0.54573 42.1456
391 3RKR NAP 0.00000687 0.58671 42.3664
392 1E6W NAD 0.000000002131 0.63348 42.6923
393 1QG6 TCL 0.000004011 0.53086 42.9119
394 1QG6 NAD 0.000004011 0.53086 42.9119
395 5CG1 NAD BBN 0.00000451 0.54697 43.4028
396 4OHU 2TK 0.00000502 0.53998 43.4028
397 4OHU NAD 0.00000502 0.53998 43.4028
398 1NFQ NAI 0.0000000006892 0.65695 43.4615
399 2Q2V NAD 0.0000000003911 0.66875 43.5294
400 2WYV NAD 0.00001035 0.49478 43.6782
401 2JAH NDP 0.0000000173 0.60156 43.7247
402 4KWI NAP 0.00000000002821 0.60785 43.7262
403 4KWI 1TJ 0.00000000003195 0.59872 43.7262
404 1IY8 NAD 0.000000001586 0.62868 43.8202
405 4ITU NAI 0.000000001186 0.61516 43.8662
406 4ITU 1HS 0.000000003502 0.53549 43.8662
407 3OJF NDP 0.000002057 0.53023 43.9689
408 3OJF IMJ 0.000003972 0.52829 43.9689
409 1YXM ADE 0.0001583 0.52972 44.0972
410 2JAP NDP 0.000000005222 0.60967 44.1296
411 1UZN NAP 0.000001469 0.45687 44.1296
412 1G0N PHH 0.0000000000928 0.71064 44.1696
413 1G0N NDP 0.00000000008847 0.70511 44.1696
414 1X1T NAD 0.0000000004511 0.63005 44.2308
415 3ICC NAP 0.000000000005614 0.70611 44.3137
416 5ITV NAI 0.0000000001715 0.67732 44.3137
417 3VZS NAP 0.00000002105 0.50616 44.358
418 3VZS CAA 0.00000008381 0.42544 44.358
419 3QWI NAP 0.00000000005617 0.69831 44.4444
420 3QWI CUE 0.0000000001908 0.69831 44.4444
421 3A28 NAD 0.000000001971 0.63476 44.5736
422 4FN4 NAD 0.00000000066 0.65263 44.8819
423 1AE1 NAP 0.0000000009857 0.65343 45.0549
424 2ZAT NAP 0.00000002981 0.59037 45.3846
425 5EPO NAP 0.0000001904 0.56008 45.4198
426 4ZA2 NAD 0.000000004032 0.61715 45.4545
427 1XG5 NAP 0.000000004195 0.61287 45.5197
428 2DTX BMA 0.000000004874 0.63922 45.8333
429 2RH4 EMO 0.000000003119 0.52025 45.8484
430 3AFN NAP 0.0000000003909 0.66875 46.124
431 1ZEM NAD 0.00000000139 0.62069 46.1832
432 3NUG NAD 0.0000000004625 0.66103 46.5587
433 1UAY ADN 0.000262 0.49541 46.6942
434 5T2U NAP 0.0000000003973 0.66848 46.7742
435 1VL8 NAP 0.000000001282 0.61442 46.8165
436 3O03 NAP 0.0000000008332 0.62936 46.875
437 2AE2 NAP 0.0000000008908 0.67004 46.9231
438 2AE2 PTO 0.0000000008908 0.67004 46.9231
439 2EWM NAD 0.000000001483 0.62978 46.988
440 3AY6 NAI 0.000000003645 0.56694 47.2119
441 3AY6 BGC 0.00000001415 0.48384 47.2119
442 1O5I NAD 0.000001625 0.47842 47.3896
443 1ZK4 NAP 0.000000007478 0.62615 47.4104
444 1ZK4 AC0 0.003388 0.46566 47.4104
445 1H5Q NAP 0.0000000001217 0.66947 47.5472
446 2CFC NAD 0.0000000005964 0.66109 47.6
447 2WSB NAD 0.00000001104 0.62716 47.6378
448 1XKQ NDP 0.000000002074 0.6411 47.8571
449 2B4Q NAP 0.000000005857 0.61696 48.1884
450 1PR9 NAP 0.000000001234 0.6497 48.3607
451 3D3W NAP 0.000000003544 0.63222 48.3607
452 3U4C NDP 0.0000002924 0.54824 48.3986
453 4NBW NAD 0.000000008491 0.59931 48.6381
454 4QED NAP 0.000000008974 0.60999 48.7903
455 3OID NDP 0.00000000003928 0.70683 48.8372
456 4NBT NAD 0.000000001136 0.65038 49.1667
457 2AG5 NAD 0.0000001628 0.56264 49.187
458 1GEE NAD 0.000000002012 0.63442 49.4253
459 4NBU NAI 0.0000000004295 0.6495 50
Pocket No.: 5; Query (leader) PDB : 3JQ8; Ligand: DX3; 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: 3jq8.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3JQ8; Ligand: DX3; 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: 3jq8.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3JQ8; Ligand: DX3; Similar sites found: 18
This union binding pocket(no: 7) in the query (biounit: 3jq8.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A89 FMN 0.04318 0.41343 None
2 4TQG NDP 0.02262 0.41821 2.78638
3 2J62 GSZ 0.02965 0.4048 3.47222
4 1WMA AB3 0.03977 0.41801 5.07246
5 1WMA NDP 0.03977 0.41801 5.07246
6 4OEV OXL 0.0127 0.40001 7.63889
7 1XSE NDP 0.01562 0.43757 21.6949
8 4YAG NAI 0.03751 0.41734 27.4306
9 1W6U HXC 0.02414 0.4085 39.0728
10 4OSP 2V4 0.00701 0.41476 40.3042
11 5ITV NAI 0.02795 0.41354 44.3137
12 3AI3 SOL 0.00518 0.41007 44.4867
13 2DTX BMA 0.04616 0.41058 45.8333
14 3NUG NAD 0.04475 0.40259 46.5587
15 2AE2 PTO 0.0495 0.40988 46.9231
16 2AE2 NAP 0.0495 0.40988 46.9231
17 1ZK4 NAP 0.00478 0.46261 47.4104
18 2WSB NAD 0.04131 0.41308 47.6378
Pocket No.: 8; Query (leader) PDB : 3JQ8; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3jq8.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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