Receptor
PDB id Resolution Class Description Source Keywords
3BMN 1.98 Å EC: 1.5.1.33 STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA B TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITOR (COMPOU TRYPANOSOMA BRUCEI 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
ACT D:269;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
AX3 A:270;
B:270;
C:270;
D:271;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki > 35 uM
166.184 C6 H10 N6 C1CC1...
EDO C:271;
D:272;
D:273;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL A:271;
A:272;
A:273;
B:271;
C:272;
D:274;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:269;
B:269;
C:269;
D:270;
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
3BMN 1.98 Å EC: 1.5.1.33 STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA B TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITOR (COMPOU TRYPANOSOMA BRUCEI 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 3BMN Ki > 35 uM AX3 C6 H10 N6 C1CC1Nc2nc....
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 3BMN Ki > 35 uM AX3 C6 H10 N6 C1CC1Nc2nc....
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 3BMN Ki > 35 uM AX3 C6 H10 N6 C1CC1Nc2nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AX3 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 : 3BMN; Ligand: AX3; 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: 3bmn.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3BMN; Ligand: AX3; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 3bmn.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1F9A ATP 0.02364 0.40523 None
2 1BC5 SAH 0.01448 0.41175 1.48699
3 3T1A 5MA 0.009889 0.40119 1.7762
4 2WPX ACO 0.007352 0.40923 2.43056
5 4KCF FMN 0.04408 0.4008 2.43056
6 5CPR SAM 0.01134 0.424 3.35821
7 4WQM FAD 0.001506 0.45031 3.47222
8 1EK0 GNP 0.0478 0.41095 4.11765
9 3LOO B4P 0.02079 0.42309 4.16667
10 1XPM CAA 0.04167 0.40248 4.16667
11 1XPM HMG 0.04808 0.40248 4.16667
12 1GS5 NLG 0.02439 0.41611 4.26357
13 1WY7 SAH 0.02231 0.40703 4.34783
14 4RVU NDP 0.01089 0.42814 4.51389
15 1S4M LUM 0.03282 0.41719 4.51389
16 1TLL FAD 0.01047 0.41614 4.51389
17 3UXL CFI 0.02076 0.40956 4.51389
18 4PVD NDP 0.006274 0.44549 4.86111
19 1GP6 QUE 0.02045 0.41133 5.20833
20 1F20 FAD 0.01195 0.41402 5.55556
21 3SIX GDP 0.00741 0.40361 5.55556
22 2QRD ATP 0.00608 0.43481 5.90278
23 2XVD AS6 0.01588 0.42775 5.90278
24 3W2E NAD 0.01993 0.43703 5.90406
25 3W2E FAD 0.01993 0.43703 5.90406
26 2Y8L ADP 0.03414 0.42766 6.59722
27 2Q8Z NUP 0.01098 0.42587 6.59722
28 4P5Z Q7M 0.04733 0.40856 6.59722
29 5L0S UDP 0.007982 0.44131 7.14286
30 4USF 6UI 0.02265 0.40558 7.89474
31 4U7W NDP 0.01219 0.42739 7.98611
32 1VLH PNS 0.01329 0.40066 8.09249
33 5BSR AMP 0.03909 0.4052 9.02778
34 4GKV NAD 0.04767 0.40151 9.375
35 5L0U 660 0.007422 0.45342 9.52381
36 1Z4O GL1 0.01086 0.42246 10.7639
37 2PZM UDP 0.02848 0.41732 11.8056
38 2PZM NAD 0.02848 0.41732 11.8056
39 3V91 UPG 0.03705 0.40526 12.8472
40 1WPQ NAD 0.01663 0.40943 14.2361
41 1XSE NDP 0.03235 0.40615 21.6949
42 1ZK4 NAP 0.03086 0.40582 47.4104
Pocket No.: 3; Query (leader) PDB : 3BMN; Ligand: NAP; Similar sites found: 458
This union binding pocket(no: 3) in the query (biounit: 3bmn.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.00647 0.4495 1.04167
2 4XUC SAM 0.002286 0.41178 1.37615
3 4XUC 43G 0.002286 0.41178 1.37615
4 5E8J SAH 0.009675 0.41986 1.38889
5 2IXB NAD 0.0008893 0.41772 1.38889
6 2D7I UDP 0.01036 0.42227 1.73611
7 2QZZ NAP 0.004284 0.40471 1.73611
8 2QZZ EMF 0.004564 0.40471 1.73611
9 4DSG UDP 0.01483 0.40052 1.73611
10 4DSG FAD 0.01483 0.40052 1.73611
11 2G5C NAD 0.001289 0.41594 1.77936
12 3B1F NAD 0.0000646 0.49303 2.08333
13 5F5N NAD 0.00006083 0.45593 2.08333
14 2YVJ NAI 0.002048 0.43992 2.08333
15 5JE8 NAD 0.001097 0.4305 2.08333
16 1I0Z NAI 0.0006367 0.42748 2.08333
17 1HYH NAD 0.0004868 0.42733 2.08333
18 3T31 FAD 0.002934 0.42595 2.08333
19 3T31 DCQ 0.003198 0.42595 2.08333
20 2O4C NAD 0.001099 0.41998 2.08333
21 3WQQ IB3 0.002382 0.4189 2.08333
22 4XB2 HSE 0.001939 0.41198 2.08333
23 4XB2 NDP 0.0004989 0.41155 2.08333
24 3CMC NAD 0.01033 0.41022 2.08333
25 1VKO NAD 0.001171 0.40936 2.08333
26 2CDU FAD 0.00317 0.40867 2.08333
27 4KP7 NAP 0.00698 0.40583 2.08333
28 4KP7 1UQ 0.006219 0.40434 2.08333
29 2JL1 NAP 0.000462 0.41079 2.09059
30 3A4T SFG 0.00549 0.41084 2.18978
31 5I39 FAD 0.004559 0.40473 2.20588
32 3HVJ 705 0.002739 0.41226 2.26244
33 2YY7 NAD 0.000002646 0.51898 2.43056
34 1WVG APR 0.00001482 0.47424 2.43056
35 1V6A TRE 0.002766 0.46765 2.43056
36 9LDT NAD 0.0002245 0.44606 2.43056
37 9LDB NAD 0.0001713 0.44397 2.43056
38 1U1I NAD 0.0004595 0.41595 2.43056
39 5CAE SIN 0.002224 0.411 2.43056
40 1O6Z NAD 0.0006566 0.41052 2.43056
41 1GPE FAD 0.004926 0.41018 2.43056
42 5EZ7 FAD 0.003706 0.4093 2.43056
43 3CGD FAD 0.01626 0.40745 2.43056
44 3CGD COA 0.01626 0.40745 2.43056
45 3CGD NAD 0.01626 0.40745 2.43056
46 3B1J NAD 0.002565 0.40469 2.43056
47 3RNM FAD 0.006344 0.40399 2.43056
48 4DPL NAP 0.002761 0.40349 2.43056
49 1HDG NAD 0.005157 0.40338 2.43056
50 5CAE COA 0.000977 0.4032 2.43056
51 3GMB FAD 0.004074 0.40215 2.43056
52 1GQ2 NAP 0.003503 0.4021 2.43056
53 1PN0 FAD 0.008667 0.40204 2.43056
54 1PN0 IPH 0.009079 0.40204 2.43056
55 2VVM FAD 0.006496 0.40074 2.43056
56 2F1K NAP 0.0003297 0.44804 2.50896
57 3CBG SAH 0.01022 0.4116 2.58621
58 3MB5 SAM 0.004508 0.41146 2.7451
59 4GLL NAD 0.0000001073 0.57369 2.77778
60 1KEW NAD 0.000007912 0.52759 2.77778
61 1KEW TYD 0.000009836 0.52264 2.77778
62 4OPC FDA 0.0067 0.43137 2.77778
63 1UWK NAD 0.001855 0.42713 2.77778
64 5H81 NAP 0.002602 0.42468 2.77778
65 3L9W AMP 0.0009931 0.42164 2.77778
66 2DFV NAD 0.0007208 0.4191 2.77778
67 1F8G NAD 0.004315 0.4153 2.77778
68 4CIB 7UZ 0.04381 0.40264 2.77778
69 3L9W GSH 0.002792 0.40043 2.77778
70 4TQG NDP 0.00000005364 0.57602 2.78638
71 2DC1 NAD 0.0006992 0.42003 2.9661
72 3A4V NAD 0.0000012 0.49283 3.125
73 3A4V PYR 0.0000012 0.49283 3.125
74 2BH9 NAP 0.003846 0.43512 3.125
75 2VHW NAI 0.0008258 0.43127 3.125
76 1H9A NAP 0.001608 0.41764 3.125
77 2C7G FAD 0.005599 0.41522 3.125
78 2C7G ODP 0.005678 0.41423 3.125
79 4DFU QUE 0.03005 0.40659 3.125
80 1NVM NAD 0.001949 0.40522 3.125
81 4BHL ARG 0.03053 0.40271 3.125
82 2IF8 ADP 0.04501 0.40113 3.125
83 1MV8 NAD 0.002027 0.40009 3.125
84 1J5P NAD 0.0008266 0.42912 3.16206
85 1I2B NAD 0.000002042 0.55486 3.21782
86 1I2B UPG 0.005412 0.44332 3.21782
87 1I2B USQ 0.005412 0.44332 3.21782
88 4NYT PC 0.003088 0.43105 3.22581
89 1SW1 PBE 0.02526 0.41657 3.27273
90 4CNK FAD 0.001747 0.42097 3.32481
91 1CER NAD 0.0009465 0.4299 3.47222
92 5BUK FAD 0.001584 0.42891 3.47222
93 5BVA FAD 0.0021 0.42403 3.47222
94 2P41 SAH 0.005283 0.4213 3.47222
95 1E1M FAD 0.003777 0.42069 3.47222
96 1PL6 572 0.001194 0.41999 3.47222
97 1PL6 NAD 0.0001547 0.41873 3.47222
98 4TTB FMN 0.009067 0.41401 3.47222
99 1REO FAD 0.004768 0.40501 3.47222
100 1RSG FAD 0.005701 0.40491 3.47222
101 1YY5 FAD 0.006842 0.40359 3.47222
102 2E5V FAD 0.007984 0.40179 3.47222
103 1R6D NAD 0.000001683 0.55715 3.81944
104 1R6D DAU 0.000003696 0.54212 3.81944
105 1BXK NAD 0.0000005994 0.53711 3.81944
106 1LTH NAD 0.0002277 0.42705 3.81944
107 4RQU NAD 0.0008003 0.42048 3.81944
108 1T10 F6P 0.0225 0.41805 3.81944
109 1V59 FAD 0.004507 0.41173 3.81944
110 1GR0 NAD 0.002391 0.41104 3.81944
111 4MIG G3F 0.006325 0.40839 3.81944
112 2PT9 2MH 0.003597 0.40423 3.81944
113 2HQM FAD 0.007475 0.40024 3.81944
114 1E6E FAD 0.001997 0.41644 3.90625
115 1P77 ATR 0.01001 0.43614 4.04412
116 2FR1 NDP 0.0000001623 0.54826 4.16667
117 1N7G NDP 0.00001418 0.5325 4.16667
118 5MSO NAP 0.0000006752 0.52498 4.16667
119 1N7G GDR 0.00001586 0.51954 4.16667
120 5KKA 6V0 0.000241 0.44639 4.16667
121 3VPH NAD 0.000167 0.43497 4.16667
122 3VPH OXM 0.0002601 0.42044 4.16667
123 1GET NAP 0.008173 0.41572 4.16667
124 3KB6 NAD 0.001035 0.41336 4.16667
125 3SQP FAD 0.03923 0.41294 4.16667
126 5U5G NAP 0.00185 0.40687 4.16667
127 1ZMD NAI 0.004843 0.40448 4.16667
128 2RAB NAD 0.01501 0.4034 4.16667
129 2RAB FAD 0.006917 0.4034 4.16667
130 1SC6 NAD 0.00331 0.40315 4.16667
131 5A04 NDP 0.0117 0.40208 4.16667
132 5A04 BGC 0.01409 0.40208 4.16667
133 4PIV NDP 0.000000167 0.56433 4.39394
134 2GZ3 NAP 0.000951 0.44156 4.51389
135 3ABI NAD 0.0003024 0.43965 4.51389
136 2C5A NAD 0.0000005379 0.43392 4.51389
137 2C5A GDC 0.0000005379 0.43392 4.51389
138 4L8V NAP 0.0009678 0.42063 4.51389
139 1LDM NAD 0.001066 0.41905 4.51389
140 4TXI FAD 0.001345 0.41802 4.51389
141 1SAY PYR 0.0017 0.41671 4.51389
142 2BRY FAD 0.001819 0.41433 4.51389
143 4RSL FAD 0.002382 0.41348 4.51389
144 1WDK NAD 0.0005906 0.40926 4.51389
145 3X01 AMP 0.03518 0.4086 4.51389
146 1MO9 FAD 0.01759 0.40649 4.51389
147 1JNR FAD 0.01706 0.40498 4.66667
148 4PVD NDP 0.00000008962 0.55531 4.86111
149 3V1Y NAD 0.0004743 0.44178 4.86111
150 1J0X NAD 0.001018 0.43554 4.86111
151 3NJ4 AFX 0.01427 0.42292 4.86111
152 3NJ4 NAD 0.01547 0.42134 4.86111
153 2NU8 COA 0.002149 0.41579 4.86111
154 1P31 EPU 0.007379 0.41473 4.86111
155 1HKU NAD 0.001046 0.41413 4.86111
156 3GD4 NAD 0.01739 0.40463 4.86111
157 1MUU NAD 0.004841 0.40449 4.86111
158 3GD4 FAD 0.01138 0.40395 4.86111
159 3ZNN 4WL 0.01257 0.40148 4.86111
160 3ZNN FAD 0.01257 0.40148 4.86111
161 2V3A FAD 0.005949 0.40022 4.86111
162 3RFV NAI 0.000001067 0.52377 4.86891
163 3RFV 15L 0.00003262 0.46488 4.86891
164 1H82 FAD 0.006436 0.41274 4.87288
165 1H82 GZZ 0.008099 0.4121 4.87288
166 1WMA AB3 0.00000169 0.54574 5.07246
167 1WMA NDP 0.00000169 0.54574 5.07246
168 4PLG NAI 0.0001798 0.45817 5.20833
169 1GV0 NAD 0.0001938 0.44692 5.20833
170 2B4R NAD 0.0008944 0.42336 5.20833
171 5JJR SAH 0.006807 0.41632 5.20833
172 2B4R AES 0.002389 0.40585 5.20833
173 5JCA NDP 0.01213 0.4048 5.20833
174 5JCA FAD 0.00579 0.40464 5.20833
175 3LAD FAD 0.006766 0.40196 5.20833
176 5IN4 6CK 0.0001488 0.52441 5.21978
177 5IN4 NAP 0.0001515 0.52441 5.21978
178 5IN4 GDP 0.000165 0.5216 5.21978
179 3KO8 NAD 0.00000003853 0.56958 5.55556
180 5JAQ NAI 0.0001811 0.46057 5.55556
181 1UDB NAD 0.000000528 0.44125 5.55556
182 1GUZ NAD 0.0002254 0.44104 5.55556
183 1C1X NAD 0.001651 0.42032 5.55556
184 1BW9 NAD 0.003402 0.41971 5.55556
185 2I3G NAP 0.001084 0.41484 5.55556
186 5U8U FAD 0.01189 0.40705 5.55556
187 4W6Z 8ID 0.003702 0.40607 5.55556
188 1X7D ORN 0.004941 0.4023 5.55556
189 3GLC R5P 0.02747 0.40124 5.55556
190 4KOA NDP 0.002134 0.44305 5.70571
191 1LSS NAD 0.0004719 0.40462 5.71429
192 1XHC FAD 0.004118 0.40427 5.72207
193 2BKA NDP 0.00001154 0.48897 5.78512
194 4XQC NAD 0.003953 0.41216 5.89474
195 4XQC 13D 0.004573 0.41057 5.89474
196 4HXY NDP 0.00000004495 0.58588 5.90278
197 2C29 NAP 0.0000003148 0.57467 5.90278
198 2C29 DQH 0.000001034 0.5542 5.90278
199 1RKX NAD 0.0000002405 0.54912 5.90278
200 2V6G NAP 0.000006659 0.50382 5.90278
201 2CVQ NDP 0.0001396 0.45567 5.90278
202 1YKJ FAD 0.002394 0.43478 5.90278
203 1YKJ PHB 0.002394 0.43478 5.90278
204 3H9E NAD 0.001487 0.42212 5.90278
205 2QRK AMP 0.00193 0.41929 5.90278
206 1WP4 NDP 0.001727 0.41666 5.90278
207 2RGJ FAD 0.004037 0.4011 5.90278
208 1F8F NAD 0.006219 0.40009 5.92992
209 3G2O SAM 0.003387 0.43004 6.02007
210 2JHF NAD 0.03848 0.40738 6.14973
211 1SB8 UD2 0.0000004636 0.57872 6.25
212 1SB8 NAD 0.0000005931 0.56929 6.25
213 3LU1 NAD 0.0000001486 0.56413 6.25
214 4ZGS NAD 0.0004234 0.41674 6.25
215 2DKH FAD 0.001884 0.41375 6.25
216 1PZG A3D 0.000273 0.41274 6.25
217 5G3U FDA 0.003167 0.41091 6.25
218 2DKH 3HB 0.003531 0.41012 6.25
219 3OND ADN 0.006246 0.40778 6.25
220 5HSA FAS 0.00482 0.40683 6.25
221 4D04 FAD 0.01478 0.40185 6.25
222 4D04 NAP 0.01478 0.40185 6.25
223 1ZQ9 SAM 0.003497 0.42941 6.31579
224 1EZ4 NAD 0.0005871 0.41848 6.59722
225 1OC2 NAD 0.000003965 0.41279 6.59722
226 1OC2 TDX 0.000003965 0.41279 6.59722
227 1O94 ADP 0.005203 0.40598 6.59722
228 1GPM AMP 0.04599 0.40139 6.59722
229 1O0S NAI 0.008076 0.40084 6.59722
230 5T9F TYR 0.001451 0.42298 6.64207
231 5T9F NAP 0.001688 0.41926 6.64207
232 1B8U OAA 0.001383 0.41756 6.68693
233 1B8U NAD 0.0001811 0.41537 6.68693
234 4ZRN NAD 0.00000002746 0.55883 6.94444
235 2HJR APR 0.00007583 0.48563 6.94444
236 1RPN NDP 0.000002345 0.4839 6.94444
237 2PK3 A2R 0.000008816 0.45995 6.94444
238 4ZRN UPG 0.0000003398 0.45336 6.94444
239 1T26 NAI 0.0005083 0.44643 6.94444
240 2A92 NAI 0.000355 0.44 6.94444
241 3UOY FAD 0.003167 0.4324 6.94444
242 3UOY NAP 0.003167 0.4324 6.94444
243 5M67 NAD 0.00677 0.4072 6.94444
244 5M67 3D1 0.00728 0.40592 6.94444
245 5M67 ADE 0.007397 0.40564 6.94444
246 2DT5 NAD 0.0004836 0.43503 7.109
247 5DA3 58V 0.02755 0.40475 7.16981
248 2DBZ NAP 0.001046 0.41646 7.18563
249 1UXG NAD 0.0001668 0.46071 7.29167
250 1LDN NAD 0.0003322 0.43962 7.29167
251 4J4H 1J1 0.004861 0.4113 7.33591
252 4J4H NAI 0.004861 0.4113 7.33591
253 4JK3 NAD 0.001392 0.40587 7.33591
254 4J1Q NDP 0.0000001454 0.55526 7.63889
255 4EUE NAI 0.0000162 0.49092 7.63889
256 1EBF NAD 0.001185 0.40343 7.63889
257 2GKS ADP 0.01135 0.40018 7.63889
258 4NEC SAH 0.0184 0.40634 7.95455
259 3MJE NDP 0.00000001565 0.60091 7.98611
260 4U7W NDP 0.00000003106 0.57857 7.98611
261 1D7O NAD 0.000001256 0.4876 7.98611
262 5MZI FAD 0.003236 0.42722 7.98611
263 3BAZ NAP 0.001389 0.42637 7.98611
264 5MZI FYK 0.003567 0.42619 7.98611
265 4NMC 2OP 0.003673 0.4062 7.98611
266 5KMS NAD 0.0106 0.40523 7.98611
267 3KLJ FAD 0.001332 0.4028 8.31169
268 1Z45 NAD 0.000000123 0.56722 8.33333
269 1GY8 NAD 0.0000002488 0.54809 8.33333
270 1EQ2 NAP 0.0000007735 0.53717 8.33333
271 1U8X NAD 0.001003 0.4289 8.33333
272 1SOW NAD 0.0002336 0.4469 8.53659
273 1DCP HBI 0.01952 0.42141 8.65385
274 1V35 NAI 0.000008326 0.44545 8.68056
275 2PV7 NAD 0.0003954 0.44159 8.68056
276 1RP0 AHZ 0.003659 0.40149 8.68056
277 1EK6 NAI 0.000001093 0.56478 9.02778
278 1EK6 UPG 0.000001448 0.56208 9.02778
279 3OA2 NAD 0.0005812 0.43197 9.02778
280 2UYQ SAM 0.01579 0.42883 9.02778
281 4CJN QNZ 0.04135 0.40236 9.02778
282 5JY6 NAD 0.01033 0.40056 9.02778
283 4MDH NAD 0.000167 0.45615 9.375
284 5MDH NAD 0.00007935 0.4536 9.375
285 1E5Q NDP 0.0006677 0.42966 9.375
286 4GKV NAD 0.000939 0.4266 9.375
287 3CIF NAD 0.00037 0.43306 9.72222
288 3CIF G3H 0.003244 0.40713 9.72222
289 4YRY FAD 0.005802 0.4046 9.72222
290 3ORF NAD 0.0000008056 0.53207 9.96016
291 2GAG NAD 0.004543 0.40372 10
292 1ORR NAD 0.00000008528 0.57952 10.0694
293 5J60 FAD 0.003375 0.41193 10.0694
294 1A5Z NAD 0.0001018 0.48461 10.3448
295 3AD8 NAD 0.003914 0.40282 10.3448
296 4X9M FAD 0.003851 0.40967 10.4167
297 4R1S NAP 0.00000007924 0.59133 10.7639
298 4K28 NAD 0.00288 0.41359 10.7639
299 4YSX FAD 0.00687 0.40075 10.8974
300 2Q1S NAI 0.0000006144 0.56316 11.1111
301 3GFB NAD 0.0006645 0.43281 11.1111
302 5UAV TFB 0.003704 0.40606 11.1111
303 5UAV NDP 0.003704 0.40606 11.1111
304 2R4J 13P 0.008951 0.40464 11.1111
305 5GT9 NAP 0.0000000008733 0.65059 11.4068
306 2IZ1 ATR 0.01927 0.41785 11.4583
307 2PZM NAD 0.000006537 0.52245 11.8056
308 2PZM UDP 0.000006537 0.52245 11.8056
309 1Y1P NMN AMP PO4 0.000001944 0.494 11.8056
310 3A06 FOM 0.001262 0.42415 11.8056
311 3A06 NDP 0.001122 0.42364 11.8056
312 3WMX NAD 0.000002237 0.5339 12.1528
313 2EXX NAP 0.0004419 0.43915 12.1528
314 4K5S FAD 0.001052 0.40626 12.1528
315 2Q1W NAD 0.0000003393 0.53681 12.5
316 4EIP K2C 0.008983 0.40059 12.8472
317 4EIP FAD 0.008983 0.40059 12.8472
318 2X6T NAP 0.0000003655 0.54942 13.1944
319 5DN9 NAD 0.001369 0.41904 13.1944
320 2OOR NAD 0.005339 0.41136 13.2184
321 1E7S NAP 0.0000006002 0.54529 13.5417
322 2Y6Q I7T 0.0028 0.4209 13.5417
323 2Y6Q FAD 0.001133 0.42085 13.5417
324 2NAD NAD 0.00315 0.40763 13.5417
325 1DSS NAD 0.0003539 0.4237 13.8889
326 2HMT NAI 0.0004852 0.41074 13.8889
327 2VYN NAD 0.002227 0.40436 13.8889
328 3O26 NDP 0.00000005526 0.58029 14.9306
329 3CH6 311 0.00000002289 0.64202 15.035
330 3CH6 NAP 0.00000002289 0.64202 15.035
331 4K26 NDP 0.000000004377 0.61261 15.2174
332 4K26 SFF 0.00000001541 0.53563 15.2174
333 5L4S NAP 0.0000003007 0.56589 15.2778
334 5L4S 6KX 0.0000003007 0.56589 15.2778
335 5L53 NAP 0.000000112 0.52782 15.2778
336 1VL0 NAI 0.0000009785 0.51444 15.2778
337 3QV1 NAD 0.001205 0.40473 15.8537
338 4O1M NAD 0.000006222 0.5031 17.0139
339 2F5Z FAD 0.006791 0.40282 17.1875
340 1GZ6 NAI 0.0000000961 0.56331 17.7083
341 5L4L NAP 0.0000001213 0.54225 17.7083
342 5L4L 7OX 0.00000541 0.5172 17.7083
343 2FKA BEF 0.03487 0.41561 17.8295
344 1SNY NAP 0.000005996 0.49137 17.9775
345 4J36 FAD 0.0013 0.4199 18.75
346 4J36 1HR 0.002639 0.41912 18.75
347 1HDO NAP 0.00003315 0.45616 19.4175
348 3GGO ENO 0.0009785 0.43413 19.4444
349 3GGO NAI 0.0009785 0.43413 19.4444
350 1FK8 NAD 0.0000000003906 0.69035 19.4553
351 2DKN NAI 0.000000000131 0.68628 20.7843
352 1XSE NDP 0.000000001158 0.66557 21.6949
353 2Q46 NAP 0.0000001035 0.57541 25.6917
354 1A27 NAP 0.00000324 0.51377 26.7361
355 3HB5 NAP 0.00000004962 0.47649 26.7361
356 4YAG NAI 0.000000007946 0.6363 27.4306
357 1N5D NDP 0.0000002556 0.54757 27.7778
358 4Q9N NAI 0.000002265 0.52153 28.1879
359 1ZBQ NAD 0.0000000237 0.57732 29.5139
360 4J7U NAP 0.000000583 0.5626 29.8611
361 4J7U YTZ 0.000000583 0.5626 29.8611
362 3RJ5 NAD 0.0000003542 0.5015 31.4961
363 2BD0 NAP 0.000000002607 0.61208 31.9672
364 1OAA OAA 0.00000003181 0.50414 32.0463
365 3TN7 NJP 0.0000000156 0.60326 35.0195
366 2GDZ NAD 0.000000001881 0.63552 35.9551
367 1Z6Z NAP 0.0000004704 0.5453 36.5248
368 1W8D NAP 0.000000001523 0.67406 37.7483
369 1W73 NAP 0.000000002763 0.66346 37.7483
370 4FC7 COA 0.0000001113 0.59101 38.6282
371 4FC7 NAP 0.0000001113 0.59101 38.6282
372 4D42 NAP 0.000001062 0.56167 39.0071
373 4D42 W0I 0.000001062 0.56167 39.0071
374 1W6U NAP 0.000000003162 0.59448 39.0728
375 2BGM NAJ 0.000000008994 0.5923 39.2086
376 2PD4 DCN 0.00000562 0.51343 39.6364
377 2PD4 NAD 0.000006424 0.51119 39.6364
378 3ZV6 NAD 0.00000006756 0.50587 39.8577
379 3ZV6 4HB 0.00000007427 0.49958 39.8577
380 3V1U NAD 0.0000000005711 0.62571 39.9306
381 4OSP NAP 0.00000000004305 0.69004 40.3042
382 3OIG NAD 0.0000021 0.51272 40.6015
383 4O0L NDP 0.0000000003387 0.65323 40.7273
384 3GEG NAD 0.0000000002334 0.65566 41.2955
385 1BDB NAD 0.0000002401 0.5353 41.5162
386 1JA9 NDP 0.0000000006406 0.65816 41.6058
387 3WXB NDP 0.0000000744 0.56722 41.9355
388 1U7T TDT 0.000000002457 0.65462 42.1456
389 1E3W NAD 0.000000003417 0.62577 42.1456
390 1U7T NAD 0.000000004015 0.61094 42.1456
391 3RKR NAP 0.000004316 0.42406 42.3664
392 1E6W NAD 0.000000001872 0.6356 42.6923
393 1QG6 NAD 0.000005095 0.52674 42.9119
394 1QG6 TCL 0.000005095 0.52674 42.9119
395 5CG1 NAD BBN 0.000005326 0.54398 43.4028
396 4OHU 2TK 0.000007563 0.5327 43.4028
397 4OHU NAD 0.000007563 0.5327 43.4028
398 1NFQ NAI 0.000000000654 0.65782 43.4615
399 2Q2V NAD 0.0000000004075 0.66806 43.5294
400 2WYV NAD 0.0000108 0.49409 43.6782
401 2JAH NDP 0.00000001843 0.60053 43.7247
402 4KWI NAP 0.00000000003054 0.60637 43.7262
403 4KWI 1TJ 0.00000000003458 0.59724 43.7262
404 1IY8 NAD 0.000000001713 0.63953 43.8202
405 4ITU NAI 0.000000001642 0.6102 43.8662
406 4ITU 1HS 0.000000004793 0.53288 43.8662
407 3OJF NDP 0.00000308 0.52348 43.9689
408 3OJF IMJ 0.000005322 0.52329 43.9689
409 1YXM ADE 0.0001191 0.53827 44.0972
410 2JAP NDP 0.000000005217 0.60963 44.1296
411 1UZN NAP 0.000001926 0.45469 44.1296
412 1G0N PHH 0.0000000001779 0.69951 44.1696
413 1G0N NDP 0.0000000001706 0.69401 44.1696
414 1X1T NAD 0.000000000505 0.62805 44.2308
415 3ICC NAP 0.000000000007789 0.70122 44.3137
416 5ITV NAI 0.0000000002275 0.67268 44.3137
417 3VZS NAP 0.00000001837 0.50715 44.358
418 3VZS CAA 0.00000007367 0.426 44.358
419 3QWI CUE 0.0000000003448 0.68819 44.4444
420 3QWI NAP 0.0000000001037 0.68819 44.4444
421 3A28 NAD 0.000000002743 0.62935 44.5736
422 4FN4 NAD 0.0000000007354 0.65086 44.8819
423 1AE1 NAP 0.0000000009986 0.65321 45.0549
424 2ZAT NAP 0.00000002419 0.59379 45.3846
425 5EPO NAP 0.0000001185 0.56782 45.4198
426 4ZA2 NAD 0.000000004171 0.61665 45.4545
427 1XG5 NAP 0.00000000464 0.61144 45.5197
428 2DTX BMA 0.00000000507 0.63855 45.8333
429 2RH4 EMO 0.000000003179 0.51961 45.8484
430 3AFN NAP 0.0000000003072 0.67274 46.124
431 1ZEM NAD 0.00000000186 0.61632 46.1832
432 3NUG NAD 0.0000000004922 0.66001 46.5587
433 1UAY ADN 0.0003593 0.48881 46.6942
434 5T2U NAP 0.0000000004113 0.66791 46.7742
435 1VL8 NAP 0.000000001479 0.61199 46.8165
436 3O03 NAP 0.0000000006296 0.63336 46.875
437 2AE2 PTO 0.0000000009594 0.66878 46.9231
438 2AE2 NAP 0.0000000009594 0.66878 46.9231
439 2EWM NAD 0.0000000009595 0.6365 46.988
440 3AY6 NAI 0.000000003989 0.56525 47.2119
441 3AY6 BGC 0.00000001595 0.48223 47.2119
442 1O5I NAD 0.000002607 0.47314 47.3896
443 1ZK4 NAP 0.00000000537 0.6317 47.4104
444 1ZK4 AC0 0.00409 0.46184 47.4104
445 1H5Q NAP 0.0000000001812 0.66309 47.5472
446 2CFC NAD 0.0000000009996 0.65251 47.6
447 2WSB NAD 0.00000001752 0.61929 47.6378
448 1XKQ NDP 0.000000001599 0.64541 47.8571
449 2B4Q NAP 0.000000005216 0.61885 48.1884
450 1PR9 NAP 0.000000001059 0.65224 48.3607
451 3D3W NAP 0.000000002761 0.63636 48.3607
452 3U4C NDP 0.0000004012 0.5432 48.3986
453 4NBW NAD 0.00000000875 0.59873 48.6381
454 4QED NAP 0.00000001182 0.60549 48.7903
455 3OID NDP 0.00000000003707 0.70779 48.8372
456 4NBT NAD 0.0000000009504 0.65335 49.1667
457 2AG5 NAD 0.000000144 0.56463 49.187
458 1GEE NAD 0.000000002123 0.63354 49.4253
459 4NBU NAI 0.0000000005557 0.64535 50
Pocket No.: 4; Query (leader) PDB : 3BMN; Ligand: AX3; 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: 3bmn.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3BMN; 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: 3bmn.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3BMN; 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: 3bmn.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3BMN; Ligand: AX3; 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: 3bmn.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3BMN; 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: 3bmn.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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