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: 9
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 PQ0 0.415385 0.857143
8 2KA 0.409091 0.777778
9 H0V 0.4 0.770833
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 : 3JQB; Ligand: DX6; 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: 3jqb.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3JQB; Ligand: DX6; 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: 3jqb.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JQB; 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: 3jqb.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JQB; Ligand: DX6; Similar sites found: 46
This union binding pocket(no: 4) in the query (biounit: 3jqb.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GU5 FAD 0.02115 0.41631 1.38889
2 3A7R LAQ 0.03888 0.40992 2.08333
3 4TQG NDP 0.02988 0.40954 2.78638
4 2J62 GSZ 0.02775 0.40603 3.47222
5 3FC4 EDO 0.04253 0.42153 4.16667
6 4PIV NDP 0.0288 0.41276 4.39394
7 2BRY FAD 0.03447 0.41073 4.51389
8 1L1Q 9DA 0.02058 0.40662 4.83871
9 3E8N VRA 0.04217 0.4143 4.86111
10 3E8N ATP 0.04217 0.4143 4.86111
11 4PVD NDP 0.03152 0.4058 4.86111
12 3RFV 15L 0.03931 0.40068 4.86891
13 4G6I RS3 0.02459 0.4176 5.20833
14 2C29 NAP 0.04007 0.4027 5.90278
15 1SB8 UD2 0.03451 0.42603 6.25
16 4ZRN NAD 0.04671 0.40454 6.94444
17 2E5A LAQ 0.03501 0.40463 7.63889
18 4U7W NDP 0.02026 0.4173 7.98611
19 5ECP ATP 0.03321 0.42011 9.02778
20 1Z4O GL1 0.01182 0.41122 10.7639
21 1XSE NDP 0.002694 0.47832 21.6949
22 4YAG NAI 0.01364 0.44155 27.4306
23 3RJ5 NAD 0.01569 0.43448 31.4961
24 1OAA OAA 0.04201 0.41521 32.0463
25 3CY2 MB9 0.01772 0.41324 35.7143
26 4FC7 COA 0.02277 0.42923 38.6282
27 4FC7 NAP 0.02277 0.42923 38.6282
28 1W6U HXC 0.006753 0.43496 39.0728
29 3ZV6 4HB 0.02572 0.42629 39.8577
30 3ZV6 NAD 0.03673 0.41682 39.8577
31 4OSP 2V4 0.008617 0.40815 40.3042
32 1U7T TDT 0.001776 0.48926 42.1456
33 1U7T NAD 0.03414 0.40522 42.1456
34 1NFQ NAI 0.03437 0.40972 43.4615
35 1G0N PHH 0.04927 0.40968 44.1696
36 1G0N NDP 0.04892 0.40725 44.1696
37 1X1T NAD 0.02617 0.41724 44.2308
38 3AI3 SOL 0.006102 0.41544 44.4867
39 2DTX BMA 0.02066 0.42887 45.8333
40 3NUG NAD 0.01932 0.4221 46.5587
41 2AE2 NAP 0.02848 0.42209 46.9231
42 2AE2 PTO 0.02848 0.42209 46.9231
43 3AY6 NAI 0.01531 0.43406 47.2119
44 1ZK4 NAP 0.006615 0.45284 47.4104
45 2WSB NAD 0.01961 0.43104 47.6378
46 4NBW NAD 0.008321 0.43777 48.6381
Pocket No.: 5; Query (leader) PDB : 3JQB; Ligand: NAP; Similar sites found: 473
This union binding pocket(no: 5) in the query (biounit: 3jqb.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.006422 0.4471 1.04167
2 2WPB ZZI 0.01765 0.42049 1.04167
3 4XUC 43G 0.002324 0.41684 1.37615
4 4XUC SAM 0.002324 0.41684 1.37615
5 2IXB NAD 0.0008267 0.41278 1.38889
6 4DSG FAD 0.01795 0.4025 1.73611
7 1YJQ NAP 0.005275 0.40153 1.73611
8 2G5C NAD 0.001004 0.42583 1.77936
9 5F5N NAD 0.00007757 0.46228 2.08333
10 3B1F NAD 0.00008189 0.44254 2.08333
11 3E1T FAD 0.00149 0.43455 2.08333
12 2O4C NAD 0.0008231 0.43063 2.08333
13 3T31 FAD 0.003019 0.43063 2.08333
14 3T31 DCQ 0.003282 0.43063 2.08333
15 3WQQ IB3 0.002524 0.42319 2.08333
16 5JE8 NAD 0.001484 0.42227 2.08333
17 1I0Z NAI 0.0006183 0.42186 2.08333
18 4XB2 NDP 0.0005003 0.42033 2.08333
19 4XB2 HSE 0.001641 0.42026 2.08333
20 1HYH NAD 0.0005197 0.42005 2.08333
21 3CMC NAD 0.009067 0.41717 2.08333
22 4KP7 NAP 0.00615 0.41283 2.08333
23 4KP7 1UQ 0.006101 0.40946 2.08333
24 3NYC FAD 0.008574 0.40923 2.08333
25 3NYC IAR 0.008574 0.40923 2.08333
26 2CDU FAD 0.004262 0.40869 2.08333
27 3WLE NAD 0.006604 0.40107 2.08333
28 2JL1 NAP 0.0004858 0.41817 2.09059
29 5I39 FAD 0.006088 0.40461 2.20588
30 3HVJ 705 0.003349 0.41399 2.26244
31 2YY7 NAD 0.000001706 0.53556 2.43056
32 1WVG APR 0.00001761 0.48299 2.43056
33 1V6A TRE 0.003237 0.46132 2.43056
34 9LDB NAD 0.0001383 0.46093 2.43056
35 9LDT NAD 0.0001907 0.45547 2.43056
36 1U1I NAD 0.0005652 0.44118 2.43056
37 2Q7V FAD 0.003065 0.41976 2.43056
38 1GPE FAD 0.005396 0.41346 2.43056
39 5EZ7 FAD 0.004034 0.41288 2.43056
40 3GMB FAD 0.003069 0.41205 2.43056
41 1O6Z NAD 0.001084 0.4111 2.43056
42 1PN0 FAD 0.006927 0.41068 2.43056
43 1PN0 IPH 0.007251 0.41068 2.43056
44 3RNM FAD 0.005786 0.4104 2.43056
45 5CAE SIN 0.00404 0.40611 2.43056
46 4RF7 ARG 0.03052 0.40597 2.43056
47 3CGD NAD 0.02799 0.40121 2.43056
48 3CGD COA 0.02799 0.40121 2.43056
49 3CGD FAD 0.02799 0.40121 2.43056
50 1PS9 FAD 0.008754 0.40118 2.43056
51 2F1K NAP 0.0003699 0.4429 2.50896
52 4GLL NAD 0.0000001413 0.57992 2.77778
53 1KEW NAD 0.000009205 0.53336 2.77778
54 1KEW TYD 0.000009748 0.5312 2.77778
55 1UWK NAD 0.001495 0.43645 2.77778
56 1UWK URO 0.001495 0.43645 2.77778
57 4OPC PGT 0.01041 0.43043 2.77778
58 4OPC FDA 0.00895 0.43043 2.77778
59 2DFV NAD 0.0006998 0.42888 2.77778
60 3L9W AMP 0.001102 0.42568 2.77778
61 5H81 NAP 0.004329 0.41249 2.77778
62 1H2B NAJ 0.003044 0.41097 2.77778
63 2Z3Y F2N 0.007906 0.40483 2.77778
64 1UP7 NAD 0.002111 0.40402 2.77778
65 3L9W GSH 0.003584 0.40294 2.77778
66 3CTY FAD 0.01019 0.40119 2.77778
67 4TQG NDP 0.00000005894 0.58822 2.78638
68 2DC1 NAD 0.000934 0.42404 2.9661
69 3A4V NAD 0.0000008494 0.55649 3.125
70 3A4V PYR 0.0000008494 0.55649 3.125
71 2VHW NAI 0.0008394 0.43689 3.125
72 2BH9 NAP 0.009066 0.4149 3.125
73 2C7G FAD 0.007964 0.41358 3.125
74 2C7G ODP 0.007772 0.4133 3.125
75 1H9A NAP 0.003254 0.41104 3.125
76 5EOW FAD 0.004671 0.40481 3.125
77 1MV8 NAD 0.002564 0.40407 3.125
78 1NVM NAD 0.001657 0.40178 3.125
79 1BXG NAD 0.003087 0.40067 3.125
80 1J5P NAD 0.001114 0.42109 3.16206
81 1I2B NAD 0.000001255 0.57303 3.21782
82 1I2B UPG 0.004549 0.45166 3.21782
83 1I2B USQ 0.004549 0.45166 3.21782
84 4CNK FAD 0.001335 0.43117 3.32481
85 5BUK FAD 0.001684 0.43336 3.47222
86 1PL6 572 0.001241 0.42503 3.47222
87 5BVA FAD 0.002804 0.42426 3.47222
88 1E1M FAD 0.004117 0.42418 3.47222
89 1CER NAD 0.001317 0.42127 3.47222
90 1PL6 NAD 0.0002519 0.42113 3.47222
91 4TTB FMN 0.008485 0.41271 3.47222
92 1REO FAD 0.005771 0.40658 3.47222
93 1RSG FAD 0.00756 0.40472 3.47222
94 1YY5 FAD 0.008746 0.40392 3.47222
95 2E5V FAD 0.01139 0.40004 3.47222
96 1R6D NAD 0.000001931 0.56402 3.81944
97 1R6D DAU 0.000004877 0.54602 3.81944
98 1BXK NAD 0.0000007432 0.5456 3.81944
99 1LTH NAD 0.0003041 0.4316 3.81944
100 4AP3 FAD 0.003766 0.43027 3.81944
101 4AP3 NAP 0.003766 0.43027 3.81944
102 4RQU NAD 0.0008305 0.42755 3.81944
103 1GR0 NAD 0.00239 0.41635 3.81944
104 1V59 FAD 0.005653 0.41262 3.81944
105 4MIG G3F 0.009077 0.40661 3.81944
106 2HQM FAD 0.007228 0.40551 3.81944
107 1E6E FAD 0.002314 0.4193 3.90625
108 1N7G NDP 0.000008535 0.55025 4.16667
109 5MSO NAP 0.0000006773 0.53988 4.16667
110 2FR1 NDP 0.0000001541 0.53984 4.16667
111 1N7G GDR 0.0000104 0.5354 4.16667
112 3VPH NAD 0.000123 0.46596 4.16667
113 3VPH OXM 0.0002312 0.45793 4.16667
114 5KKA 6V0 0.0003611 0.44609 4.16667
115 3KB6 NAD 0.001227 0.41948 4.16667
116 3SQP FAD 0.04693 0.4129 4.16667
117 5U5G NAP 0.002108 0.41188 4.16667
118 1SC6 NAD 0.003297 0.40835 4.16667
119 1GET NAP 0.01648 0.40708 4.16667
120 2RAB FAD 0.007654 0.40631 4.16667
121 2RAB NAD 0.01614 0.40631 4.16667
122 5A04 NDP 0.01272 0.40495 4.16667
123 5A04 BGC 0.01523 0.40495 4.16667
124 2FZW NAD 0.009597 0.40137 4.16667
125 4PIV NDP 0.0000000832 0.58684 4.39394
126 2GZ3 NAP 0.001678 0.43714 4.51389
127 3ABI NAD 0.00031 0.43282 4.51389
128 2C5A GDC 0.0000003374 0.42951 4.51389
129 2C5A NAD 0.0000003374 0.42951 4.51389
130 4L8V NAP 0.0008766 0.42813 4.51389
131 1SAY PYR 0.001404 0.42552 4.51389
132 2BRY FAD 0.001885 0.41919 4.51389
133 4TXI FAD 0.001797 0.41871 4.51389
134 1LDM NAD 0.0009659 0.41512 4.51389
135 4RSL FAD 0.00343 0.41246 4.51389
136 3X01 AMP 0.03058 0.40959 4.51389
137 1MO9 FAD 0.01947 0.40872 4.51389
138 1WDK NAD 0.001263 0.40586 4.51389
139 1MO9 KPC 0.02859 0.40178 4.51389
140 1JNR FAD 0.01357 0.41357 4.66667
141 4PVD NDP 0.0000001884 0.56062 4.86111
142 1J0X NAD 0.001088 0.44015 4.86111
143 3V1Y NAD 0.0004892 0.43813 4.86111
144 3LZW NAP 0.002734 0.43474 4.86111
145 3LZW FAD 0.001088 0.43474 4.86111
146 3NJ4 AFX 0.01195 0.43078 4.86111
147 3NJ4 NAD 0.0125 0.42989 4.86111
148 2V3A FAD 0.004006 0.41195 4.86111
149 1HKU NAD 0.0009016 0.41152 4.86111
150 1MUU NAD 0.002477 0.4105 4.86111
151 3GD4 NAD 0.01955 0.40659 4.86111
152 3GD4 FAD 0.01311 0.40576 4.86111
153 4BV6 FAD 0.009204 0.40029 4.86111
154 3RFV NAI 0.000001746 0.52917 4.86891
155 3RFV 15L 0.00004439 0.47098 4.86891
156 1H82 FAD 0.008612 0.41214 4.87288
157 1H82 GZZ 0.01036 0.41214 4.87288
158 1WMA AB3 0.000005561 0.53395 5.07246
159 1WMA NDP 0.000005561 0.53395 5.07246
160 4PLG NAI 0.0001841 0.46453 5.20833
161 1GV0 NAD 0.0002325 0.45056 5.20833
162 2B4R NAD 0.0008444 0.4302 5.20833
163 2B4R AES 0.002082 0.4135 5.20833
164 1YQZ FAD 0.01134 0.40913 5.20833
165 5JCA NDP 0.01264 0.40843 5.20833
166 5JCA FAD 0.0072 0.40558 5.20833
167 3LAD FAD 0.008441 0.40276 5.20833
168 5JJR SAH 0.01229 0.4021 5.20833
169 5IN4 6CK 0.00009689 0.5401 5.21978
170 5IN4 NAP 0.00009867 0.5401 5.21978
171 5IN4 GDP 0.0001074 0.53722 5.21978
172 2YG3 FAD 0.004594 0.41161 5.29801
173 3KO8 NAD 0.00000003809 0.60227 5.55556
174 1UDB NAD 0.0000004382 0.5886 5.55556
175 1UDB UFG 0.002897 0.4583 5.55556
176 5JAQ NAI 0.000539 0.44821 5.55556
177 1GUZ NAD 0.0002772 0.44601 5.55556
178 1C1X NAD 0.001728 0.41664 5.55556
179 3G5S FAD 0.004139 0.4103 5.55556
180 5U8U FAD 0.01283 0.41003 5.55556
181 1BW9 NAD 0.005036 0.40971 5.55556
182 1X7D ORN 0.004675 0.40818 5.55556
183 1X7D NAD 0.002888 0.40657 5.55556
184 2I3G NAP 0.001698 0.40233 5.55556
185 1RYI FAD 0.008927 0.40083 5.55556
186 4CJX NAP 0.002482 0.40054 5.64263
187 4KOA NDP 0.002215 0.43943 5.70571
188 1LSS NAD 0.00107 0.40299 5.71429
189 1XHC FAD 0.004252 0.40873 5.72207
190 2BKA NDP 0.00001669 0.49326 5.78512
191 4XQC NAD 0.00345 0.41962 5.89474
192 4XQC 13D 0.004535 0.41567 5.89474
193 2C29 NAP 0.0000001637 0.59661 5.90278
194 4HXY NDP 0.00000006205 0.59182 5.90278
195 2C29 DQH 0.0000005029 0.57666 5.90278
196 1RKX NAD 0.0000002147 0.54166 5.90278
197 2V6G NAP 0.000006611 0.51256 5.90278
198 1YKJ FAD 0.002941 0.43626 5.90278
199 1YKJ PHB 0.002941 0.43626 5.90278
200 2CVQ NDP 0.0005036 0.43597 5.90278
201 3H9E NAD 0.001517 0.41301 5.90278
202 1WP4 NDP 0.002007 0.41124 5.90278
203 2RGJ FAD 0.003145 0.41041 5.90278
204 1V8B NAD 0.003978 0.40989 5.90278
205 2QRK AMP 0.005154 0.40753 5.90278
206 4FWE FAD 0.01004 0.40058 5.90452
207 3G2O SAM 0.004066 0.42368 6.02007
208 2JHF NAD 0.03612 0.41243 6.14973
209 1SB8 UD2 0.0000004932 0.5877 6.25
210 1SB8 NAD 0.0000006999 0.57628 6.25
211 3LU1 NAD 0.0000001812 0.55067 6.25
212 4ZGS NAD 0.0004749 0.42456 6.25
213 2X3N FAD 0.002612 0.41833 6.25
214 2DKH FAD 0.002324 0.41559 6.25
215 3OND ADN 0.005485 0.4149 6.25
216 5HSA FAS 0.005314 0.41002 6.25
217 5G3U FDA 0.004704 0.40913 6.25
218 1Q0H FOM 0.007045 0.40867 6.25
219 1Q0H NDP 0.007742 0.40867 6.25
220 4D04 NAP 0.01304 0.40848 6.25
221 4D04 FAD 0.01304 0.40848 6.25
222 2DKH 3HB 0.005609 0.40708 6.25
223 1PZG A3D 0.0002773 0.4053 6.25
224 3OJO NAD 0.001512 0.40204 6.25
225 1D4D FAD 0.009653 0.40127 6.25
226 4GUS FAD 0.009971 0.40157 6.45161
227 4GUT FAD 0.011 0.4015 6.45161
228 1OC2 TDX 0.00000443 0.55105 6.59722
229 1OC2 NAD 0.00000443 0.55105 6.59722
230 1EZ4 NAD 0.0007382 0.42428 6.59722
231 5T9F TYR 0.001454 0.42853 6.64207
232 5T9F NAP 0.00176 0.42404 6.64207
233 1B8U OAA 0.003361 0.40801 6.68693
234 1B8U NAD 0.0007567 0.40337 6.68693
235 4ZRN NAD 0.00000003422 0.60826 6.94444
236 4ZRN UPG 0.0000004064 0.58739 6.94444
237 2HJR APR 0.00008556 0.48003 6.94444
238 1RPN NDP 0.000002006 0.47809 6.94444
239 2PK3 A2R 0.00001286 0.46426 6.94444
240 1T26 NAI 0.0004933 0.45314 6.94444
241 2A92 NAI 0.0003197 0.44817 6.94444
242 3UOY FAD 0.003131 0.43778 6.94444
243 3UOY NAP 0.003131 0.43778 6.94444
244 5M67 3D1 0.005819 0.41467 6.94444
245 5M67 NAD 0.006068 0.41391 6.94444
246 5M67 ADE 0.006374 0.41302 6.94444
247 1U3U NAD 0.007931 0.40386 6.94444
248 1U3U BNF 0.007931 0.40386 6.94444
249 3TWO NDP 0.005769 0.40231 6.94444
250 2DT5 NAD 0.0004959 0.42957 7.109
251 2DBZ NAP 0.0008879 0.42643 7.18563
252 1UXG NAD 0.0001505 0.46932 7.29167
253 1LDN NAD 0.0002871 0.44852 7.29167
254 4MOP 2H5 0.009538 0.40805 7.29167
255 4JNA FAD 0.007137 0.40574 7.29167
256 3WE0 FAD 0.009465 0.40162 7.29167
257 3S5W FAD 0.004682 0.40109 7.29167
258 2CUL FAD 0.005953 0.40177 7.32759
259 4J4H NAI 0.003909 0.42013 7.33591
260 4J4H 1J1 0.003909 0.42013 7.33591
261 4JK3 NAD 0.001266 0.41575 7.33591
262 4J1Q NDP 0.0000001894 0.56634 7.63889
263 4EUE NAI 0.00005308 0.4788 7.63889
264 1EBF NAD 0.001532 0.40697 7.63889
265 4U7W NDP 0.00000001667 0.607 7.98611
266 3MJE NDP 0.0000000225 0.60677 7.98611
267 1D7O NAD 0.0000008368 0.48444 7.98611
268 5MZI FAD 0.002988 0.43384 7.98611
269 5MZI FYK 0.003107 0.43384 7.98611
270 3BAZ NAP 0.001462 0.42253 7.98611
271 5KMS NAD 0.01297 0.40597 7.98611
272 3KLJ FAD 0.001624 0.42174 8.31169
273 1GY8 NAD 0.0000003936 0.56046 8.33333
274 1EQ2 NAP 0.0000005911 0.55153 8.33333
275 1Z45 NAD 0.0000002023 0.54894 8.33333
276 1U8X NAD 0.000909 0.42758 8.33333
277 1CF2 NAP 0.002242 0.4065 8.33333
278 1SOW NAD 0.0002132 0.45508 8.53659
279 1DCP HBI 0.01447 0.4257 8.65385
280 1V35 NAI 0.000006943 0.52733 8.68056
281 2PV7 NAD 0.001818 0.41289 8.68056
282 1RP0 AHZ 0.004138 0.40446 8.68056
283 4BJZ P3A 0.02409 0.40099 8.68056
284 1EK6 UPG 0.000001558 0.5702 9.02778
285 1EK6 NAI 0.00000174 0.56593 9.02778
286 3OA2 NAD 0.00182 0.40831 9.02778
287 5JY6 NAD 0.01212 0.40215 9.02778
288 4CJN QNZ 0.03991 0.40083 9.02778
289 5MDH NAD 0.0001701 0.45255 9.375
290 4MDH NAD 0.0003804 0.43908 9.375
291 4GKV NAD 0.0008273 0.43462 9.375
292 1E5Q NDP 0.0006489 0.4317 9.375
293 3CIF NAD 0.0004463 0.438 9.72222
294 4YRY FAD 0.004254 0.41493 9.72222
295 3CIF G3H 0.003532 0.41081 9.72222
296 4YRY NAD 0.01233 0.4041 9.72222
297 3ORF NAD 0.000001163 0.53807 9.96016
298 2GAG NAD 0.005436 0.40554 10
299 1ORR NAD 0.0000001018 0.58754 10.0694
300 5J60 FAD 0.003783 0.41503 10.0694
301 1A5Z NAD 0.00007349 0.44614 10.3448
302 3AD8 NAD 0.004677 0.40479 10.3448
303 4X9M FAD 0.002971 0.41929 10.4167
304 4R1S NAP 0.00000006727 0.57763 10.7639
305 4K28 NAD 0.003944 0.40531 10.7639
306 4YSX FAD 0.007138 0.40383 10.8974
307 2Q1S NAI 0.000000864 0.56704 11.1111
308 3GFB NAD 0.0007137 0.42855 11.1111
309 5UAV NDP 0.002271 0.41962 11.1111
310 5UAV TFB 0.002271 0.41962 11.1111
311 2R4J 13P 0.00875 0.40963 11.1111
312 5GT9 NAP 0.000000006911 0.62909 11.4068
313 2PZM NAD 0.000007859 0.5278 11.8056
314 2PZM UDP 0.000007859 0.5278 11.8056
315 1Y1P NMN AMP PO4 0.000002201 0.50545 11.8056
316 3A06 FOM 0.001339 0.42879 11.8056
317 3A06 NDP 0.001164 0.42874 11.8056
318 4E5N NAD 0.00264 0.41083 11.8056
319 3WMX NAD 0.000002681 0.5268 12.1528
320 2EXX NAP 0.0003043 0.45183 12.1528
321 4K5S PM0 0.002076 0.4333 12.1528
322 4K5S FAD 0.0008275 0.4333 12.1528
323 5ODQ FAD 0.005985 0.40887 12.1528
324 3AYI HCI 0.01449 0.40113 12.1528
325 3AYI FAD 0.01392 0.40113 12.1528
326 2Q1W NAD 0.0000007367 0.51607 12.5
327 2GSD NAD 0.002109 0.41972 12.5
328 4EIP K2C 0.006486 0.41102 12.8472
329 4EIP FAD 0.006486 0.41102 12.8472
330 2X6T NAP 0.0000003175 0.56204 13.1944
331 5DN9 NAD 0.001168 0.4274 13.1944
332 1E7S NAP 0.0000001982 0.57414 13.5417
333 2Y6Q FAD 0.0008922 0.43066 13.5417
334 2Y6Q I7T 0.002253 0.43003 13.5417
335 2NAD NAD 0.003015 0.41354 13.5417
336 1DLJ NAI 0.006811 0.41263 13.5417
337 1DLJ UGA 0.00739 0.41115 13.5417
338 1DSS NAD 0.0004839 0.42808 13.8889
339 2HMT NAI 0.0007081 0.41245 13.8889
340 2VYN NAD 0.002417 0.40957 13.8889
341 4D3F NAP 0.0009096 0.40505 13.8889
342 3O26 NDP 0.0000002347 0.56714 14.9306
343 3CH6 NAP 0.00000005636 0.6371 15.035
344 3CH6 311 0.00000005636 0.6371 15.035
345 4K26 NDP 0.00000001518 0.61573 15.2174
346 4K26 SFF 0.00000006542 0.60633 15.2174
347 5L4S 6KX 0.000001219 0.55187 15.2778
348 5L4S NAP 0.000001219 0.55187 15.2778
349 1VL0 NAI 0.000002038 0.51722 15.2778
350 5L53 NAP 0.000001309 0.50781 15.2778
351 3QV1 NAD 0.001529 0.40978 15.8537
352 2V3B FAD 0.006163 0.40335 16.3636
353 4O1M NAD 0.000005899 0.51265 17.0139
354 2F5Z FAD 0.007029 0.40693 17.1875
355 5L4L NAP 0.000000231 0.54724 17.7083
356 1GZ6 NAI 0.0000001572 0.54531 17.7083
357 5L4L 7OX 0.000006679 0.52226 17.7083
358 1SNY NAP 0.00001137 0.49359 17.9775
359 2JJQ SAH 0.006093 0.42687 18.0556
360 4J36 FAD 0.001182 0.42718 18.75
361 4J36 1HR 0.00239 0.42615 18.75
362 1HDO NAP 0.00002872 0.49244 19.4175
363 3GGO ENO 0.0008964 0.44149 19.4444
364 3GGO NAI 0.0008964 0.44149 19.4444
365 1FK8 NAD 0.000000003165 0.64863 19.4553
366 2DKN NAI 0.0000000005902 0.66565 20.7843
367 1XSE NDP 0.000000003177 0.66127 21.6949
368 2Q46 NAP 0.00000008712 0.58165 25.6917
369 1A27 NAP 0.000004584 0.51692 26.7361
370 3HB5 NAP 0.00000002894 0.47276 26.7361
371 4YAG NAI 0.00000005491 0.61443 27.4306
372 1N5D NDP 0.0000009256 0.54594 27.7778
373 4Q9N NAI 0.000002208 0.53117 28.1879
374 1ZBQ NAD 0.00000004371 0.59993 29.5139
375 4J7U YTZ 0.000001125 0.56093 29.8611
376 4J7U NAP 0.000001125 0.56093 29.8611
377 3RJ5 NAD 0.0000002912 0.57849 31.4961
378 2BD0 NAP 0.000000006136 0.63342 31.9672
379 1OAA OAA 0.00000005786 0.6151 32.0463
380 3TN7 NJP 0.00000005831 0.59288 35.0195
381 2GDZ NAD 0.00000001014 0.62024 35.9551
382 1Z6Z NAP 0.0000007841 0.54676 36.5248
383 1W73 NAP 0.000000002438 0.66053 37.7483
384 1W8D NAP 0.000000001968 0.62175 37.7483
385 4FC7 NAP 0.00000007221 0.60958 38.6282
386 4FC7 COA 0.00000007221 0.60958 38.6282
387 4D42 NAP 0.0000005123 0.5845 39.0071
388 4D42 W0I 0.0000005123 0.5845 39.0071
389 1W6U NAP 0.000000002912 0.61483 39.0728
390 2BGM NAJ 0.00000005065 0.58272 39.2086
391 2PD4 DCN 0.000004727 0.52512 39.6364
392 2PD4 NAD 0.000005485 0.52255 39.6364
393 3ZV6 4HB 0.0000003126 0.58362 39.8577
394 3ZV6 NAD 0.0000002866 0.58362 39.8577
395 3V1U NAD 0.000000004818 0.61392 39.9306
396 4OSP NAP 0.0000000002658 0.67906 40.3042
397 3OIG NAD 0.000001388 0.53302 40.6015
398 4O0L NDP 0.000000000601 0.63152 40.7273
399 3GEG NAD 0.000000003368 0.63376 41.2955
400 1BDB NAD 0.000001084 0.50427 41.5162
401 1JA9 NDP 0.000000001842 0.65394 41.6058
402 1NNU TCT 0.00003967 0.52801 41.6667
403 1NNU NAD 0.00003824 0.52801 41.6667
404 3WXB NDP 0.000000231 0.53902 41.9355
405 1U7T TDT 0.00000001093 0.6413 42.1456
406 1U7T NAD 0.00000002551 0.59989 42.1456
407 1E3W NAD 0.00000001427 0.59102 42.1456
408 3RKR NAP 0.00006466 0.408 42.3664
409 1E6W NAD 0.00000001097 0.5953 42.6923
410 1QG6 TCL 0.000002381 0.54903 42.9119
411 1QG6 NAD 0.000002381 0.54903 42.9119
412 5CG1 NAD BBN 0.000003208 0.56212 43.4028
413 4OHU 2TK 0.000003505 0.55534 43.4028
414 4OHU NAD 0.000003505 0.55534 43.4028
415 1NFQ NAI 0.000000006191 0.63326 43.4615
416 2Q2V NAD 0.000000001828 0.6564 43.5294
417 2WYV NAD 0.000007705 0.50814 43.6782
418 2JAH NDP 0.00000004955 0.59564 43.7247
419 4KWI NAP 0.00000000007087 0.58221 43.7262
420 4KWI 1TJ 0.0000000000797 0.5736 43.7262
421 1IY8 NAD 0.000000003746 0.63949 43.8202
422 4ITU NAI 0.000000006157 0.57865 43.8662
423 4ITU 1HS 0.00000001663 0.50848 43.8662
424 3OJF NDP 0.00000169 0.54289 43.9689
425 3OJF IMJ 0.000002899 0.54275 43.9689
426 2JAP NDP 0.00000001573 0.58088 44.1296
427 1UZN NAP 0.00004283 0.42595 44.1296
428 1G0N PHH 0.0000000003448 0.70234 44.1696
429 1G0N NDP 0.0000000002844 0.69961 44.1696
430 1X1T NAD 0.000000002217 0.65309 44.2308
431 3ICC NAP 0.00000000001805 0.73283 44.3137
432 5ITV NAI 0.00000000111 0.66013 44.3137
433 3VZS NAP 0.00000001562 0.49898 44.358
434 3VZS CAA 0.00000006044 0.41909 44.358
435 3QWI NAP 0.000000000257 0.68753 44.4444
436 3QWI CUE 0.0000000007975 0.68753 44.4444
437 3A28 NAD 0.000000008755 0.59883 44.5736
438 4FN4 NAD 0.000000001657 0.62501 44.8819
439 1AE1 NAP 0.000000003692 0.64435 45.0549
440 2ZAT NAP 0.00000008793 0.58373 45.3846
441 5EPO NAP 0.000001098 0.54106 45.4198
442 4ZA2 NAD 0.00000001493 0.61131 45.4545
443 1XG5 NAP 0.00000001027 0.58802 45.5197
444 2DTX BMA 0.00000001159 0.63669 45.8333
445 2RH4 EMO 0.00000000717 0.50012 45.8484
446 3AFN NAP 0.000000001401 0.66095 46.124
447 1ZEM NAD 0.000000002906 0.62933 46.1832
448 3NUG NAD 0.000000001983 0.65029 46.5587
449 5T2U NAP 0.000000001108 0.66497 46.7742
450 1VL8 NAP 0.000000005979 0.58023 46.8165
451 3O03 NAP 0.000000003113 0.62832 46.875
452 2AE2 NAP 0.000000002098 0.66858 46.9231
453 2AE2 PTO 0.000000002098 0.66858 46.9231
454 2EWM NAD 0.000000007279 0.62821 46.988
455 3AY6 NAI 0.00000001229 0.63189 47.2119
456 3AY6 BGC 0.00000005011 0.62657 47.2119
457 1O5I NAD 0.00004286 0.44541 47.3896
458 1ZK4 NAP 0.00000002827 0.6155 47.4104
459 1ZK4 AC0 0.003727 0.46879 47.4104
460 1H5Q NAP 0.0000000005215 0.67296 47.5472
461 2CFC NAD 0.000000005185 0.61627 47.6
462 2WSB NAD 0.00000002309 0.62636 47.6378
463 1XKQ NDP 0.000000005988 0.63607 47.8571
464 2B4Q NAP 0.00000002722 0.60355 48.1884
465 1PR9 NAP 0.000000002855 0.64876 48.3607
466 3D3W NAP 0.000000007261 0.63277 48.3607
467 3U4C NDP 0.000001295 0.53626 48.3986
468 4NBW NAD 0.00000004434 0.59064 48.6381
469 4QED NAP 0.00000002971 0.60207 48.7903
470 3OID NDP 0.0000000002035 0.69401 48.8372
471 4NBT NAD 0.00000001656 0.60957 49.1667
472 2AG5 NAD 0.0000009795 0.543 49.187
473 1GEE NAD 0.000000008024 0.5997 49.4253
474 4NBU NAI 0.000000002328 0.61174 50
Pocket No.: 6; Query (leader) PDB : 3JQB; Ligand: NAP; 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: 3jqb.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3JQB; 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: 3jqb.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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