Receptor
PDB id Resolution Class Description Source Keywords
3JQA 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 INHIBITA MINO-1,9-DIHYDRO-6H-PURINE-6-THIONE (DX4) 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
DX4 A:270;
B:270;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
167.192 C5 H5 N5 S c1[nH...
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
3JQA 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 INHIBITA MINO-1,9-DIHYDRO-6H-PURINE-6-THIONE (DX4) 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 3JQA - NAP C21 H28 N7 O17 P3 c1cc(c[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 3JQA - NAP C21 H28 N7 O17 P3 c1cc(c[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 3JQA - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DX4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DX4 1 1
2 GUN 0.531915 0.729167
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 : 3JQA; Ligand: DX4; 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: 3jqa.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JQA; 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: 3jqa.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JQA; Ligand: DX4; 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: 3jqa.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JQA; Ligand: DX4; Similar sites found: 43
This union binding pocket(no: 4) in the query (biounit: 3jqa.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1F9A ATP 0.007283 0.42665 None
2 2QBU SAH 0.006274 0.4379 1.2931
3 2WQP WQP 0.04844 0.4021 1.38889
4 2V0C LEU LMS 0.02263 0.41666 1.73611
5 4J7H TRH 0.02303 0.41276 1.73611
6 1PJS SAH 0.009099 0.42073 2.43056
7 5HR5 FLC 0.03082 0.41068 2.77778
8 1KAE NAD 0.01702 0.40009 2.77778
9 4I8P NAD 0.02597 0.42642 3.81944
10 3FP0 FP0 0.0172 0.41636 3.81944
11 2QTZ NAP 0.02827 0.41763 4.16667
12 2QTZ FAD 0.015 0.4144 4.16667
13 4PVD NDP 0.005135 0.45154 4.86111
14 3E8N ATP 0.02346 0.42986 4.86111
15 3QX9 ATP 0.0234 0.40498 5.07246
16 2BIF BOG 0.02308 0.40708 5.20833
17 1EM6 NBG 0.005064 0.46589 5.55556
18 1F20 FAD 0.004332 0.44267 5.55556
19 2C29 NAP 0.0191 0.41441 5.90278
20 2XVD AS6 0.03371 0.40702 5.90278
21 4KOT CE3 0.02634 0.41398 6.17284
22 1TB3 FMN 0.01496 0.43031 6.25
23 2P6W FLC 0.007745 0.42307 6.57277
24 3HVJ 705 0.02709 0.41536 6.78733
25 4IEN GDP 0.01669 0.40453 7.36196
26 2V77 PAY 0.001504 0.45762 7.98611
27 4XUC SAM 0.03529 0.40583 8.25688
28 4XUC 43G 0.03529 0.40583 8.25688
29 1V9A SAH 0.004254 0.44661 8.78661
30 4HKP 16B 0.03969 0.40762 9.02778
31 3GZ8 APR 0.00693 0.4192 10.4938
32 1Z4O GL1 0.001677 0.44713 10.7639
33 4R1S NAP 0.01251 0.41517 10.7639
34 2R4J FAD 0.02702 0.42653 11.1111
35 2R4J 13P 0.02702 0.42653 11.1111
36 2PZM UDP 0.02313 0.42917 11.8056
37 2PZM NAD 0.02313 0.42917 11.8056
38 2Q1W NAD 0.00561 0.45484 12.5
39 1XSE NDP 0.009219 0.43049 21.6949
40 4J7U YTZ 0.01566 0.41823 29.8611
41 4J7U NAP 0.01566 0.41823 29.8611
42 3RJ5 NAD 0.04935 0.41872 31.4961
43 1OAA OAA 0.005901 0.45375 32.0463
Pocket No.: 5; Query (leader) PDB : 3JQA; 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: 3jqa.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3JQA; Ligand: NAP; Similar sites found: 486
This union binding pocket(no: 6) in the query (biounit: 3jqa.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.006318 0.44749 1.04167
2 2WPB ZZI 0.01766 0.42047 1.04167
3 5E8J SAH 0.01006 0.41644 1.38889
4 2IXB NAD 0.0008132 0.41314 1.73611
5 3HAD NAD 0.01108 0.40299 1.73611
6 1YJQ NAP 0.004995 0.40247 1.73611
7 4DSG FAD 0.02026 0.40022 1.73611
8 2G5C NAD 0.001073 0.42472 1.77936
9 5F5N NAD 0.00006633 0.47216 2.08333
10 1HYH NAD 0.0003881 0.4434 2.08333
11 3B1F NAD 0.0000882 0.44131 2.08333
12 1I0Z NAI 0.000439 0.43982 2.08333
13 2O4C NAD 0.0007142 0.43305 2.08333
14 3E1T FAD 0.001676 0.43247 2.08333
15 3I6I NDP 0.001463 0.42957 2.08333
16 4XB2 HSE 0.001255 0.42483 2.08333
17 3WQQ IB3 0.002378 0.42425 2.08333
18 3WQQ NDP 0.002378 0.42425 2.08333
19 4XB2 NDP 0.0003942 0.42375 2.08333
20 5JE8 NAD 0.001449 0.42268 2.08333
21 3CMC NAD 0.008754 0.41783 2.08333
22 4KP7 NAP 0.005369 0.41528 2.08333
23 2CDU FAD 0.003485 0.41218 2.08333
24 4KP7 1UQ 0.005297 0.41198 2.08333
25 3NYC FAD 0.00778 0.411 2.08333
26 3K7M FAD 0.01351 0.40241 2.08333
27 3WLE NAD 0.006744 0.40071 2.08333
28 2YVF NAD 0.01928 0.40053 2.08333
29 2YVF FAD 0.01864 0.40053 2.08333
30 2JL1 NAP 0.000449 0.41848 2.09059
31 2YY7 NAD 0.000001178 0.54184 2.43056
32 1WVG APR 0.00001741 0.48279 2.43056
33 9LDB NAD 0.0001192 0.46344 2.43056
34 1V6A TRE 0.003094 0.4622 2.43056
35 9LDT NAD 0.0001487 0.45969 2.43056
36 1U1I NAD 0.0005257 0.44242 2.43056
37 2Q7V FAD 0.00255 0.42301 2.43056
38 4RF7 ARG 0.02337 0.41416 2.43056
39 1O6Z NAD 0.0009219 0.41362 2.43056
40 1PN0 IPH 0.007689 0.40962 2.43056
41 1PN0 FAD 0.007347 0.40962 2.43056
42 3RNM FAD 0.006544 0.40821 2.43056
43 3GMB FAD 0.004069 0.40719 2.43056
44 3OZ2 FAD 0.006116 0.40656 2.43056
45 3CGD NAD 0.0258 0.40278 2.43056
46 3CGD FAD 0.0258 0.40278 2.43056
47 3CGD COA 0.0258 0.40278 2.43056
48 1PS9 FAD 0.008217 0.4023 2.43056
49 3CGB FAD 0.007085 0.40092 2.43056
50 1GQ2 NAP 0.004147 0.40048 2.43056
51 2VVM FAD 0.008658 0.40042 2.43056
52 2VVL FAD 0.00873 0.40027 2.43056
53 2F1K NAP 0.000463 0.43243 2.50896
54 4D79 ATP 0.009771 0.40658 2.53623
55 2EV9 NAP 0.005079 0.40096 2.6616
56 1KEW TYD 0.000007527 0.53588 2.77778
57 1KEW NAD 0.000008482 0.53484 2.77778
58 1UWK NAD 0.001286 0.43914 2.77778
59 1UWK URO 0.001286 0.43914 2.77778
60 4OPC FDA 0.008589 0.43124 2.77778
61 4OPC PGT 0.009991 0.43124 2.77778
62 3L9W AMP 0.0008903 0.4293 2.77778
63 2DFV NAD 0.0006934 0.42903 2.77778
64 5H81 NAP 0.00313 0.41844 2.77778
65 1LLU NAD 0.002905 0.41299 2.77778
66 1H2B NAJ 0.003466 0.40874 2.77778
67 1UP7 NAD 0.001806 0.40647 2.77778
68 2Z3Y F2N 0.007243 0.4064 2.77778
69 3L9W GSH 0.003066 0.40557 2.77778
70 3CTY FAD 0.008774 0.40386 2.77778
71 4TQG NDP 0.00000004563 0.59253 2.78638
72 2DC1 NAD 0.0007912 0.42682 2.9661
73 4GLL NAD 0.0000000995 0.5859 3.125
74 3A4V NAD 0.0000006685 0.56064 3.125
75 3A4V PYR 0.0000006685 0.4923 3.125
76 2VHW NAI 0.0009363 0.435 3.125
77 2BH9 NAP 0.005317 0.42576 3.125
78 2C7G FAD 0.006647 0.4169 3.125
79 1H9A NAP 0.002518 0.41546 3.125
80 2C7G ODP 0.007985 0.4128 3.125
81 1MV8 NAD 0.001572 0.41212 3.125
82 4DFU QUE 0.02261 0.41058 3.125
83 1BXG NAD 0.002955 0.40135 3.125
84 1J5P NAD 0.0006967 0.42895 3.16206
85 1I2B NAD 0.0000009529 0.57807 3.21782
86 1I2B USQ 0.003953 0.45448 3.21782
87 1I2B UPG 0.003953 0.45448 3.21782
88 4CNK FAD 0.001427 0.43001 3.32481
89 5BUK FAD 0.001876 0.43143 3.47222
90 1E1M NAP 0.003313 0.42815 3.47222
91 1E1M FAD 0.003313 0.42815 3.47222
92 1CER NAD 0.00112 0.42403 3.47222
93 1PL6 572 0.001486 0.42195 3.47222
94 1PL6 NAD 0.0003363 0.41709 3.47222
95 1REO FAD 0.004529 0.41084 3.47222
96 1RSG FAD 0.007558 0.40472 3.47222
97 1YY5 FAD 0.009087 0.40323 3.47222
98 5FJN FAD 0.009214 0.40119 3.47222
99 5FJN BE2 0.01068 0.40119 3.47222
100 2E5V FAD 0.01095 0.40075 3.47222
101 1R6D NAD 0.000001784 0.56546 3.81944
102 1BXK NAD 0.0000005586 0.5504 3.81944
103 1R6D DAU 0.000004357 0.54807 3.81944
104 1LTH NAD 0.0001925 0.43865 3.81944
105 4AP3 NAP 0.002943 0.43484 3.81944
106 4RQU NAD 0.0009039 0.42613 3.81944
107 5LD5 NAD 0.001793 0.42531 3.81944
108 1GR0 NAD 0.001682 0.42241 3.81944
109 1NVM NAD 0.001625 0.41907 3.81944
110 1V59 FAD 0.004573 0.41642 3.81944
111 2HQM FAD 0.006376 0.40775 3.81944
112 4MIG G3F 0.009293 0.40619 3.81944
113 3UCL NAP 0.02116 0.40234 3.81944
114 3UCL CYH 0.02082 0.40091 3.81944
115 3UCL FAD 0.02082 0.40091 3.81944
116 1E6E FAD 0.001813 0.42353 3.90625
117 2FR1 NDP 0.0000001138 0.5836 4.16667
118 1N7G NDP 0.000005915 0.55715 4.16667
119 5MSO NAP 0.0000005198 0.54426 4.16667
120 1N7G GDR 0.000007678 0.54096 4.16667
121 3VPH NAD 0.0001008 0.46937 4.16667
122 3VPH OXM 0.0001912 0.46121 4.16667
123 5KKA 6V0 0.0003173 0.4483 4.16667
124 3T31 DCQ 0.003134 0.43148 4.16667
125 3T31 FAD 0.002883 0.43148 4.16667
126 3KB6 NAD 0.0008426 0.42577 4.16667
127 3SQP FAD 0.04507 0.41375 4.16667
128 1SC6 NAD 0.002653 0.41205 4.16667
129 2RAB FAD 0.00618 0.41013 4.16667
130 2RAB NAD 0.01318 0.41013 4.16667
131 1GET NAP 0.01511 0.40873 4.16667
132 5U5G NAP 0.001976 0.40685 4.16667
133 1GET FAD 0.01995 0.40231 4.16667
134 3QVP FAD 0.009282 0.40197 4.16667
135 4M52 FAD 0.009079 0.40146 4.16667
136 1ZMD NAI 0.00531 0.40014 4.16667
137 4PIV NDP 0.00000007922 0.58767 4.39394
138 2C5A NAD 0.0000002545 0.60099 4.51389
139 3ABI NAD 0.0003488 0.44371 4.51389
140 2GZ3 NAP 0.001574 0.4383 4.51389
141 2C5A GDC 0.0000002545 0.43235 4.51389
142 1LDM NAD 0.0007617 0.4305 4.51389
143 1SAY PYR 0.001136 0.42916 4.51389
144 4L8V NAP 0.0009048 0.42759 4.51389
145 2BRY FAD 0.001634 0.42163 4.51389
146 1MO9 FAD 0.0143 0.41466 4.51389
147 3X01 AMP 0.03226 0.40827 4.51389
148 1MO9 KPC 0.02173 0.4071 4.51389
149 1WDK NAD 0.001413 0.40374 4.51389
150 1JNR FAD 0.01258 0.41502 4.66667
151 4PVD NDP 0.000000181 0.56128 4.86111
152 1J0X NAD 0.0008036 0.44554 4.86111
153 3LZW FAD 0.001032 0.43568 4.86111
154 3LZW NAP 0.002599 0.43568 4.86111
155 3V1Y NAD 0.000401 0.43489 4.86111
156 3NJ4 AFX 0.01057 0.43325 4.86111
157 3NJ4 NAD 0.0107 0.433 4.86111
158 1HKU NAD 0.0006635 0.41592 4.86111
159 1MUU NAD 0.001373 0.41432 4.86111
160 2V3A FAD 0.003983 0.41205 4.86111
161 3GD4 NAD 0.01582 0.41064 4.86111
162 3GD4 FAD 0.01053 0.40983 4.86111
163 4BV6 FAD 0.007314 0.40436 4.86111
164 1QO8 FAD 0.009026 0.40156 4.86111
165 3RFV NAI 0.000001471 0.53204 4.86891
166 3RFV 15L 0.00004338 0.4714 4.86891
167 1H82 GZZ 0.00911 0.41454 4.87288
168 1H82 FAD 0.009325 0.41138 4.87288
169 4PLG NAI 0.0001588 0.4671 5.20833
170 1GV0 NAD 0.0001924 0.45376 5.20833
171 2B4R NAD 0.0006994 0.4334 5.20833
172 2B4R AES 0.001619 0.41775 5.20833
173 1YQZ FAD 0.01105 0.40962 5.20833
174 5JCA FAD 0.005743 0.4096 5.20833
175 3LAD FAD 0.006767 0.40669 5.20833
176 5JCA NDP 0.0144 0.40599 5.20833
177 5JJR SAH 0.01235 0.402 5.20833
178 5IN4 6CK 0.00006367 0.54874 5.21978
179 5IN4 NAP 0.00006487 0.54874 5.21978
180 5IN4 GDP 0.0000717 0.54553 5.21978
181 2YG3 FAD 0.004334 0.41263 5.29801
182 5L95 AMP 0.0008814 0.44935 5.37634
183 3KO8 NAD 0.00000002986 0.60643 5.55556
184 1UDB NAD 0.0000003841 0.59099 5.55556
185 1GUZ NAD 0.0002451 0.44808 5.55556
186 5JAQ NAI 0.0005434 0.44806 5.55556
187 1BW9 NAD 0.003337 0.41727 5.55556
188 1C1X NAD 0.001678 0.41714 5.55556
189 2IVD FAD 0.002769 0.41618 5.55556
190 3G5S FAD 0.003976 0.411 5.55556
191 5U8U FAD 0.01423 0.40808 5.55556
192 1X7D ORN 0.005728 0.40463 5.55556
193 1X7D NAD 0.003597 0.40287 5.55556
194 2I3G NAP 0.001835 0.40122 5.55556
195 1RYI FAD 0.009094 0.4005 5.55556
196 4CJX NAP 0.0029 0.41065 5.64263
197 1LSS NAD 0.0009176 0.40422 5.71429
198 1XHC FAD 0.003679 0.41124 5.72207
199 2BKA NDP 0.00001421 0.49597 5.78512
200 4HXY NDP 0.00000004256 0.59822 5.90278
201 2C29 NAP 0.0000001787 0.59505 5.90278
202 2C29 DQH 0.0000005684 0.57449 5.90278
203 1RKX NAD 0.0000001823 0.54421 5.90278
204 2V6G NAP 0.000005979 0.51426 5.90278
205 2CVQ NDP 0.0005655 0.43402 5.90278
206 1YKJ FAD 0.00352 0.43292 5.90278
207 1RM0 NAI 0.002487 0.42734 5.90278
208 3H9E NAD 0.001033 0.41729 5.90278
209 1RM0 D6P 0.005697 0.41505 5.90278
210 1WP4 NDP 0.002044 0.41093 5.90278
211 1V8B NAD 0.003816 0.41061 5.90278
212 2RGJ FAD 0.003967 0.40642 5.90278
213 2QRK AMP 0.005684 0.40582 5.90278
214 2XVE FAD 0.01431 0.40547 5.90278
215 4FWE FAD 0.009504 0.40155 5.90452
216 3G2O SAM 0.004079 0.42363 6.02007
217 1SB8 UD2 0.000000351 0.59389 6.25
218 1SB8 NAD 0.0000004721 0.58336 6.25
219 3LU1 NAD 0.0000001094 0.58004 6.25
220 1PZG A3D 0.0002691 0.45791 6.25
221 4ZGS NAD 0.0003169 0.43056 6.25
222 3OND ADN 0.004942 0.41678 6.25
223 3OND NAD 0.004942 0.41678 6.25
224 2X3N FAD 0.003088 0.41541 6.25
225 2DKH FAD 0.002451 0.41468 6.25
226 5G3U FDA 0.003793 0.41291 6.25
227 4D04 NAP 0.0105 0.41254 6.25
228 2DKH 3HB 0.004647 0.41039 6.25
229 1Q0H NDP 0.008495 0.407 6.25
230 4IV9 FAD 0.006032 0.4068 6.25
231 3OJO NAD 0.001093 0.40606 6.25
232 1Q0H FOM 0.008205 0.40594 6.25
233 1D4D FAD 0.008177 0.40423 6.25
234 5G3U ITW 0.01071 0.40028 6.25
235 5CAE COA 0.002698 0.41487 6.38978
236 4GUS FAD 0.01031 0.40097 6.45161
237 4GUT FAD 0.01134 0.40095 6.45161
238 3AB1 FAD 0.001347 0.43323 6.59722
239 1EZ4 NAD 0.0005402 0.42935 6.59722
240 3AXB FAD 0.004 0.41089 6.59722
241 3AXB PRO 0.00534 0.41089 6.59722
242 1GTE FAD 0.01143 0.40965 6.59722
243 5T9F TYR 0.00148 0.42822 6.64207
244 5T9F NAP 0.001852 0.42316 6.64207
245 1B8U OAA 0.003982 0.40512 6.68693
246 1B8U NAD 0.0009158 0.40051 6.68693
247 3HVJ 705 0.00325 0.41452 6.78733
248 4ZRN NAD 0.00000003066 0.54662 6.94444
249 1RPN NDP 0.000001292 0.48395 6.94444
250 2PK3 A2R 0.00001191 0.46597 6.94444
251 1T26 NAI 0.0004117 0.45634 6.94444
252 2A92 NAI 0.0003179 0.44827 6.94444
253 4ZRN UPG 0.0000003437 0.44314 6.94444
254 3UOY NAP 0.002774 0.44005 6.94444
255 5M67 NAD 0.005244 0.41655 6.94444
256 5M67 3D1 0.005539 0.41556 6.94444
257 5M67 ADE 0.005541 0.41555 6.94444
258 3TWO NDP 0.00424 0.40764 6.94444
259 1U3U BNF 0.007577 0.40468 6.94444
260 2FZW NAD 0.008095 0.40441 6.94444
261 2DT5 NAD 0.0003798 0.44071 7.109
262 5DA3 58V 0.02805 0.40191 7.16981
263 2DBZ NAP 0.0008055 0.42806 7.18563
264 1UXG NAD 0.0001172 0.47369 7.29167
265 1LDN NAD 0.0002663 0.4498 7.29167
266 2HJR APR 0.00007188 0.44961 7.29167
267 3WE0 FAD 0.007366 0.4061 7.29167
268 4JNA FAD 0.007359 0.4052 7.29167
269 3S5W FAD 0.003946 0.404 7.29167
270 2CUL FAD 0.004629 0.40612 7.32759
271 4J4H 1J1 0.00344 0.42243 7.33591
272 4J4H NAI 0.00344 0.42243 7.33591
273 4JK3 NAD 0.00112 0.41783 7.33591
274 4J1Q NDP 0.0000001384 0.57159 7.63889
275 4EUE NAI 0.00004849 0.48034 7.63889
276 1EBF NAD 0.00122 0.40971 7.63889
277 3MJE NDP 0.00000001726 0.61125 7.98611
278 4U7W NDP 0.00000001504 0.60872 7.98611
279 1D7O NAD 0.0000006825 0.56197 7.98611
280 3BAZ NAP 0.001166 0.42645 7.98611
281 4XUC SAM 0.00229 0.41709 8.25688
282 4XUC 43G 0.00229 0.41709 8.25688
283 3KLJ FAD 0.001464 0.42352 8.31169
284 1Z45 NAD 0.0000001759 0.57201 8.33333
285 1GY8 NAD 0.0000003401 0.56294 8.33333
286 1EQ2 NAP 0.0000006556 0.54978 8.33333
287 1U8X NAD 0.0008071 0.42961 8.33333
288 1CF2 NAP 0.002266 0.40641 8.33333
289 4NTC FAD 0.008098 0.40256 8.33333
290 1SOW NAD 0.000186 0.45741 8.53659
291 1V35 NAI 0.000005512 0.5314 8.68056
292 2PV7 NAD 0.001473 0.41642 8.68056
293 1RP0 AHZ 0.00462 0.40258 8.68056
294 1D1T NAD 0.005099 0.40089 8.68056
295 1EK6 UPG 0.000001242 0.57436 9.02778
296 1EK6 NAI 0.000001231 0.41499 9.02778
297 3OA2 NAD 0.001902 0.40762 9.02778
298 3B1J NAD 0.002626 0.40957 9.14454
299 5MDH NAD 0.0001427 0.45548 9.375
300 4MDH NAD 0.0003361 0.44115 9.375
301 4GKV NAD 0.0007014 0.43746 9.375
302 1E5Q NDP 0.0006358 0.43204 9.375
303 3H8V ATP 0.0006603 0.40188 9.375
304 2GN4 UD1 0.000001093 0.61059 9.72222
305 2GN4 NDP 0.000001023 0.6099 9.72222
306 3CIF NAD 0.0003389 0.44263 9.72222
307 3CIF G3H 0.002335 0.41796 9.72222
308 3ORF NAD 0.0000008135 0.54408 9.96016
309 2GAG NAD 0.00472 0.40801 10
310 1ORR NAD 0.00000006944 0.59409 10.0694
311 5J60 FAD 0.003571 0.41605 10.0694
312 1A5Z NAD 0.00006343 0.44849 10.3448
313 3AD8 NAD 0.003842 0.40818 10.3448
314 4R1S NAP 0.00000005339 0.58139 10.7639
315 4K28 NAD 0.003583 0.40698 10.7639
316 2Q1S NAI 0.0000008388 0.56757 11.1111
317 3GFB NAD 0.000669 0.42963 11.1111
318 5UAV NDP 0.002056 0.42135 11.1111
319 5UAV TFB 0.002056 0.42135 11.1111
320 2R4J FAD 0.01041 0.40645 11.1111
321 2R4J 13P 0.01041 0.40645 11.1111
322 5GT9 NAP 0.000000005235 0.6338 11.4068
323 1Y1P NMN AMP PO4 0.000001852 0.54895 11.8056
324 2PZM UDP 0.000007053 0.52972 11.8056
325 2PZM NAD 0.000007053 0.52972 11.8056
326 3A06 NDP 0.001439 0.4251 11.8056
327 3A06 FOM 0.001657 0.4251 11.8056
328 4E5N NAD 0.002082 0.41487 11.8056
329 3WMX NAD 0.000002009 0.52197 12.1528
330 2EXX NAP 0.0003089 0.45157 12.1528
331 4K5S FAD 0.001428 0.42395 12.1528
332 4K5S PM0 0.003483 0.42395 12.1528
333 3AYI FAD 0.008194 0.41083 12.1528
334 3AYI HCI 0.008539 0.41083 12.1528
335 1C3V NDP 0.004812 0.40062 12.2449
336 1OC2 NAD 0.000004189 0.55207 12.3563
337 1OC2 TDX 0.000004189 0.40538 12.3563
338 2Q1W NAD 0.0000006293 0.55444 12.5
339 2GSD NAD 0.001796 0.4225 12.5
340 4JDR FAD 0.001983 0.42746 12.8472
341 4EIP FAD 0.006198 0.41008 12.8472
342 4EIP K2C 0.006842 0.41006 12.8472
343 2X6T NAP 0.0000003129 0.56228 13.1944
344 5DN9 NAD 0.0009261 0.43137 13.1944
345 1E7S NAP 0.0000001494 0.57897 13.5417
346 2Y6Q I7T 0.002147 0.4309 13.5417
347 2Y6Q FAD 0.0008934 0.43063 13.5417
348 2NAD NAD 0.002676 0.4156 13.5417
349 1DLJ UGA 0.005847 0.4154 13.5417
350 1DLJ NAI 0.006158 0.41446 13.5417
351 1WMA AB3 0.000004142 0.53918 13.8889
352 1WMA NDP 0.000004142 0.43747 13.8889
353 1DSS NAD 0.0003303 0.43414 13.8889
354 2HMT NAI 0.0007361 0.41273 13.8889
355 2VYN NAD 0.002222 0.41099 13.8889
356 4D3F NAP 0.001037 0.40336 13.8889
357 1HDR NAD 0.00009643 0.4887 14.3443
358 3O26 NDP 0.0000001577 0.57386 14.9306
359 3CH6 311 0.0000000407 0.64314 15.035
360 3CH6 NAP 0.0000000407 0.64314 15.035
361 4K26 NDP 0.000000009501 0.62368 15.2174
362 4K26 SFF 0.0000000437 0.61341 15.2174
363 5L4S NAP 0.0000008461 0.55823 15.2778
364 5L4S 6KX 0.0000008461 0.55823 15.2778
365 1VL0 NAI 0.000002022 0.51735 15.2778
366 5L53 NAP 0.000001183 0.50898 15.2778
367 3QV1 NAD 0.001324 0.41192 15.8537
368 2V3B FAD 0.004434 0.4091 16.3636
369 4O1M NAD 0.000005659 0.51336 17.0139
370 2F5Z FAD 0.006194 0.40919 17.1875
371 1GZ6 NAI 0.000000103 0.55172 17.7083
372 5L4L NAP 0.0000002816 0.54418 17.7083
373 5L4L 7OX 0.000007808 0.51954 17.7083
374 1SNY NAP 0.000006727 0.50224 17.9775
375 2JJQ SAH 0.007867 0.42155 18.0556
376 4J36 FAD 0.001248 0.42625 18.75
377 4J36 1HR 0.002756 0.42361 18.75
378 1HDO NAP 0.00001885 0.49968 19.4175
379 3GGO ENO 0.0007965 0.44357 19.4444
380 3GGO NAI 0.0007965 0.44357 19.4444
381 1FK8 NAD 0.00000000193 0.62927 19.4553
382 2DKN NAI 0.0000000003454 0.67466 20.7843
383 1XSE NDP 0.000000001865 0.67065 21.6949
384 2Q46 NAP 0.00000007705 0.58372 25.6917
385 1A27 NAP 0.000003138 0.52332 26.7361
386 3HB5 NAP 0.00000002271 0.47493 26.7361
387 4YAG NAI 0.00000003674 0.49846 27.4306
388 1N5D NDP 0.0000007284 0.55 27.7778
389 4Q9N NAI 0.000001804 0.53461 28.1879
390 1ZBQ NAD 0.00000002717 0.60804 29.5139
391 4J7U YTZ 0.0000005639 0.57316 29.8611
392 4J7U NAP 0.0000005639 0.57316 29.8611
393 3RJ5 NAD 0.0000002596 0.5805 31.4961
394 2BD0 NAP 0.000000004129 0.64017 31.9672
395 1OAA OAA 0.00000003519 0.62394 32.0463
396 3TN7 NJP 0.00000003693 0.60063 35.0195
397 2GDZ NAD 0.000000005847 0.62954 35.9551
398 1Z6Z NAP 0.0000004433 0.5564 36.5248
399 1W8D NAP 0.000000001761 0.62341 37.7483
400 1W73 NAP 0.000000002284 0.61949 37.7483
401 4FC7 COA 0.00000005536 0.61429 38.6282
402 4FC7 NAP 0.00000005536 0.61429 38.6282
403 4D42 W0I 0.0000003395 0.59195 39.0071
404 4D42 NAP 0.0000003395 0.59195 39.0071
405 1W6U NAP 0.000000002366 0.61803 39.0728
406 2BGM NAJ 0.00000003226 0.59011 39.2086
407 2PD4 DCN 0.000003601 0.52982 39.6364
408 2PD4 NAD 0.000004181 0.52724 39.6364
409 3ZV6 NAD 0.0000001713 0.59271 39.8577
410 3ZV6 4HB 0.0000001871 0.59271 39.8577
411 3V1U NAD 0.000000002702 0.62306 39.9306
412 4OSP NAP 0.0000000001267 0.69153 40.3042
413 3OIG NAD 0.000001183 0.53568 40.6015
414 4O0L NDP 0.0000000004647 0.67492 40.7273
415 3GEG NAD 0.000000002482 0.63887 41.2955
416 1BDB NAD 0.0000006357 0.51231 41.5162
417 3WXB NDP 0.0000001339 0.54741 41.9355
418 1JA9 NDP 0.00000000136 0.65911 41.9708
419 1U7T TDT 0.000000008127 0.64653 42.1456
420 1E3W NAD 0.00000001044 0.61974 42.1456
421 1U7T NAD 0.00000001656 0.60712 42.1456
422 1E6W NAD 0.000000007813 0.60072 42.6923
423 1QG6 TCL 0.000001732 0.55468 42.9119
424 1QG6 NAD 0.000001732 0.55468 42.9119
425 3RKR NAP 0.00005351 0.40426 43.1298
426 5CG1 NAD BBN 0.000001894 0.40879 43.4028
427 4OHU NAD 0.000002971 0.40512 43.4028
428 4OHU 2TK 0.000002971 0.40512 43.4028
429 1NFQ NAI 0.000000004296 0.63949 43.4615
430 2Q2V NAD 0.000000001035 0.66614 43.5294
431 2WYV NAD 0.000005482 0.51389 43.6782
432 2JAH NDP 0.00000003634 0.60091 43.7247
433 4KWI 1TJ 0.00000000004579 0.73799 43.7262
434 4KWI NAP 0.00000000004063 0.73799 43.7262
435 1IY8 NAD 0.000000003008 0.64321 43.8202
436 4ITU NAI 0.00000000364 0.6446 43.8662
437 4ITU 1HS 0.00000001 0.6446 43.8662
438 3OJF IMJ 0.00000231 0.54677 43.9689
439 3OJF NDP 0.000001461 0.5454 43.9689
440 2JAP NDP 0.00000001133 0.58593 44.1296
441 1UZN NAP 0.00004127 0.42716 44.1296
442 1G0N PHH 0.0000000002356 0.70906 44.1696
443 1G0N NDP 0.000000000191 0.70657 44.1696
444 1X1T NAD 0.000000001278 0.66253 44.2308
445 3ICC NAP 0.00000000001187 0.73998 44.3137
446 5ITV NAI 0.0000000007158 0.66759 44.3137
447 3VZS NAP 0.000000009535 0.64881 44.358
448 3VZS CAA 0.00000003757 0.42272 44.358
449 3QWI NAP 0.0000000001738 0.6942 44.4444
450 3QWI CUE 0.0000000005466 0.6942 44.4444
451 3A28 NAD 0.000000006498 0.60348 44.5736
452 4FN4 NAD 0.000000001306 0.65487 44.8819
453 1AE1 NAP 0.000000001455 0.6603 45.0549
454 2ZAT NAP 0.00000007367 0.58672 45.3846
455 5EPO NAP 0.0000009138 0.52471 45.4198
456 4ZA2 NAD 0.000000008684 0.62043 45.4545
457 2DTX BMA 0.000000008865 0.64138 45.8333
458 2RH4 EMO 0.000000005564 0.66007 45.8484
459 1XG5 NAP 0.000000005377 0.63335 45.8781
460 3AFN NAP 0.0000000009259 0.66805 46.124
461 1ZEM NAD 0.000000002319 0.63298 46.1832
462 3NUG NAD 0.000000001562 0.65434 46.5587
463 5T2U NAP 0.0000000007921 0.67072 46.7742
464 1VL8 NAP 0.00000000522 0.58222 46.8165
465 3O03 NAP 0.000000001781 0.63733 46.875
466 2EWM NAD 0.000000005069 0.63435 46.988
467 3AY6 NAI 0.000000008923 0.63747 47.2119
468 3AY6 BGC 0.00000003761 0.63176 47.2119
469 1O5I NAD 0.00004955 0.44331 47.3896
470 1ZK4 NAP 0.00000001754 0.62378 47.4104
471 1H5Q NAP 0.0000000003995 0.67749 47.5472
472 2CFC NAD 0.000000003887 0.63395 47.6
473 2WSB NAD 0.00000001763 0.63112 47.6378
474 2AE2 NAP 0.000000001039 0.68094 47.6923
475 2AE2 PTO 0.000000001039 0.55276 47.6923
476 1XKQ NDP 0.000000003116 0.64726 47.8571
477 2B4Q NAP 0.00000001796 0.61058 48.1884
478 1PR9 NAP 0.000000002156 0.65357 48.3607
479 3D3W NAP 0.000000005536 0.63741 48.3607
480 3U4C NDP 0.000001102 0.53898 48.3986
481 4NBW NAD 0.00000003274 0.59571 48.6381
482 4QED NAP 0.00000001757 0.61095 48.7903
483 3OID NDP 0.0000000001526 0.69894 48.8372
484 4NBT NAD 0.00000001028 0.61759 49.1667
485 2AG5 NAD 0.0000008019 0.54638 49.187
486 1GEE NAD 0.000000005244 0.60629 49.4253
487 4NBU NAI 0.000000001539 0.65459 50
Pocket No.: 7; Query (leader) PDB : 3JQA; 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: 3jqa.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3JQA; Ligand: DX4; 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: 3jqa.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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