Receptor
PDB id Resolution Class Description Source Keywords
3BMO 1.6 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 A:269;
A:270;
A:271;
B:269;
C:269;
C:270;
D:269;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
AX4 A:274;
B:271;
C:272;
D:271;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 5.4 uM
232.305 C11 H12 N4 S Cc1cc...
D1D A:276;
B:273;
C:274;
D:273;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
152.235 C4 H8 O2 S2 C1[C@...
DTT A:275;
B:272;
C:273;
D:272;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
GOL A:277;
B:274;
B:275;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:272;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NAP A:273;
B:270;
C:271;
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
3BMO 1.6 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 3BMO Ki = 5.4 uM AX4 C11 H12 N4 S Cc1ccc(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 3BMO Ki = 5.4 uM AX4 C11 H12 N4 S Cc1ccc(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 3BMO Ki = 5.4 uM AX4 C11 H12 N4 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AX4 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 : 3BMO; Ligand: NAP; 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: 3bmo.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3BMO; Ligand: AX4; 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: 3bmo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3BMO; 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: 3bmo.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3BMO; Ligand: AX4; 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: 3bmo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3BMO; Ligand: AX4; Similar sites found: 36
This union binding pocket(no: 5) in the query (biounit: 3bmo.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 9LDT NAD 0.04468 0.40172 2.43056
2 9LDB NAD 0.04664 0.4007 2.43056
3 4GLL NAD 0.02987 0.41228 2.77778
4 1UKZ ADP 0.04815 0.40075 2.95567
5 1UKZ AMP 0.02648 0.40075 2.95567
6 4A0M NAD 0.04262 0.40563 3.125
7 2H21 SAM 0.01558 0.41655 3.47222
8 3QXV MTX 0.01515 0.40963 3.96825
9 1SG4 CO8 0.008037 0.44066 4.23077
10 4G6I RS3 0.02764 0.41701 5.20833
11 2XVD AS6 0.03959 0.40305 5.90278
12 4MAF ADX 0.02297 0.40078 6.25
13 5IKB KAI 0.01398 0.40096 7.393
14 4XDZ NDP 0.02781 0.41161 7.63889
15 2E5A LAQ 0.0318 0.40465 7.63889
16 3ORF NAD 0.03198 0.40915 9.96016
17 1Z4O GL1 0.01094 0.41378 10.7639
18 1WPQ NAD 0.03188 0.40116 14.2361
19 4K26 SFF 0.03852 0.41258 15.2174
20 4K26 NDP 0.03726 0.40695 15.2174
21 1XSE NDP 0.01358 0.43938 21.6949
22 1OAA OAA 0.01955 0.4319 32.0463
23 4FC7 COA 0.03783 0.41644 38.6282
24 4FC7 NAP 0.03783 0.41644 38.6282
25 1U7T TDT 0.003008 0.47482 42.1456
26 1U7T NAD 0.04495 0.4003 42.1456
27 1HDC CBO 0.02433 0.40223 43.7008
28 3QWI CUE 0.04831 0.40751 44.4444
29 2DTX BMA 0.01999 0.42965 45.8333
30 3NUG NAD 0.01854 0.42451 46.5587
31 2AE2 NAP 0.02939 0.42227 46.9231
32 3AY6 BGC 0.0406 0.41799 47.2119
33 3AY6 NAI 0.02864 0.41732 47.2119
34 1ZK4 NAP 0.01517 0.43145 47.4104
35 2WSB NAD 0.03568 0.41526 47.6378
36 4NBW NAD 0.01088 0.43657 48.6381
Pocket No.: 6; Query (leader) PDB : 3BMO; Ligand: AX4; 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: 3bmo.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3BMO; Ligand: NAP; Similar sites found: 452
This union binding pocket(no: 7) in the query (biounit: 3bmo.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QDL FMN 0.008769 0.40086 None
2 4BWL MN9 0.005613 0.45163 1.04167
3 4XUC SAM 0.002247 0.4147 1.37615
4 4XUC 43G 0.002247 0.4147 1.37615
5 2IXB NAD 0.0006872 0.41792 1.38889
6 5E8J SAH 0.012 0.41406 1.38889
7 5ULP KB1 0.006423 0.40089 1.49254
8 3HAD NAD 0.01015 0.4023 1.73611
9 4DSG FAD 0.01758 0.40075 1.73611
10 2G5C NAD 0.00103 0.42246 1.77936
11 5F5N NAD 0.00009002 0.46869 2.08333
12 3B1F NAD 0.00006063 0.44125 2.08333
13 5JE8 NAD 0.001034 0.43007 2.08333
14 1HYH NAD 0.0003564 0.42902 2.08333
15 1I0Z NAI 0.0004962 0.4285 2.08333
16 2O4C NAD 0.000825 0.42759 2.08333
17 3T31 DCQ 0.003421 0.42727 2.08333
18 3T31 FAD 0.003144 0.42727 2.08333
19 4XB2 HSE 0.001105 0.42409 2.08333
20 3E1T FAD 0.002323 0.42394 2.08333
21 4XB2 NDP 0.0003111 0.42337 2.08333
22 3CMC NAD 0.007089 0.4194 2.08333
23 4KP7 NAP 0.00491 0.4144 2.08333
24 2CDU FAD 0.002671 0.41413 2.08333
25 4KP7 1UQ 0.004548 0.41218 2.08333
26 3NYC FAD 0.008318 0.40744 2.08333
27 3WLE NAD 0.005455 0.40193 2.08333
28 2JL1 NAP 0.0004911 0.41339 2.09059
29 3HVJ 705 0.003157 0.4124 2.26244
30 2YY7 NAD 0.000001774 0.53014 2.43056
31 1WVG APR 0.00001727 0.47717 2.43056
32 1V6A TRE 0.002687 0.46745 2.43056
33 9LDB NAD 0.0001295 0.45851 2.43056
34 9LDT NAD 0.0001535 0.45567 2.43056
35 1U1I NAD 0.0005904 0.43733 2.43056
36 2Q7V FAD 0.002373 0.42158 2.43056
37 5CAE COA 0.002791 0.41571 2.43056
38 1O6Z NAD 0.0006831 0.41372 2.43056
39 3CGD NAD 0.01644 0.40932 2.43056
40 3CGD COA 0.01644 0.40932 2.43056
41 3CGD FAD 0.01644 0.40932 2.43056
42 3RNM FAD 0.005396 0.40918 2.43056
43 3CGB FAD 0.004253 0.40729 2.43056
44 3GMB FAD 0.003871 0.40548 2.43056
45 3B1J NAD 0.002169 0.4048 2.43056
46 1HDG NAD 0.004483 0.40448 2.43056
47 1GQ2 NAP 0.003467 0.4009 2.43056
48 1PS9 FAD 0.008044 0.40032 2.43056
49 2F1K NAP 0.0003182 0.44708 2.50896
50 4D79 ATP 0.008368 0.41095 2.53623
51 2EV9 NAP 0.004108 0.40204 2.6616
52 3W9F I3P 0.0296 0.42577 2.69231
53 4GLL NAD 0.000000138 0.57484 2.77778
54 1KEW NAD 0.000008018 0.53154 2.77778
55 1KEW TYD 0.000007819 0.53086 2.77778
56 1UWK NAD 0.001501 0.43354 2.77778
57 1UWK URO 0.001501 0.43354 2.77778
58 4OPC PGT 0.008474 0.43216 2.77778
59 4OPC FDA 0.007256 0.43216 2.77778
60 3L9W AMP 0.0007667 0.42882 2.77778
61 2DFV NAD 0.0006466 0.42542 2.77778
62 5H81 NAP 0.002619 0.42316 2.77778
63 1H2B NAJ 0.002744 0.41008 2.77778
64 3L9W GSH 0.002583 0.40577 2.77778
65 1UP7 NAD 0.001634 0.40368 2.77778
66 2Z3Y F2N 0.007597 0.40317 2.77778
67 3CTY FAD 0.008693 0.4017 2.77778
68 4TQG NDP 0.00000005175 0.58465 2.78638
69 2DC1 NAD 0.0006891 0.42453 2.9661
70 3A4V NAD 0.0000007645 0.55332 3.125
71 3A4V PYR 0.0000007645 0.49466 3.125
72 2VHW NAI 0.0007861 0.43501 3.125
73 2BH9 NAP 0.007305 0.42065 3.125
74 2C7G FAD 0.007448 0.41243 3.125
75 1H9A NAP 0.003163 0.40891 3.125
76 2C7G ODP 0.009373 0.40755 3.125
77 1NVM NAD 0.001531 0.40603 3.125
78 1MV8 NAD 0.0018 0.40577 3.125
79 5MPT SAH 0.01447 0.4002 3.125
80 1J5P NAD 0.0007615 0.4229 3.16206
81 1I2B NAD 0.00000129 0.56769 3.21782
82 1I2B USQ 0.005518 0.44532 3.21782
83 1I2B UPG 0.005518 0.44532 3.21782
84 4NYT PC 0.005278 0.40672 3.22581
85 4CNK FAD 0.001575 0.42546 3.32481
86 1CER NAD 0.0008353 0.43056 3.47222
87 5BUK FAD 0.001712 0.43027 3.47222
88 1PL6 572 0.001182 0.42296 3.47222
89 1PL6 NAD 0.0002086 0.41877 3.47222
90 4TTB FMN 0.007559 0.41636 3.47222
91 1REO FAD 0.005425 0.4052 3.47222
92 1YY5 FAD 0.007953 0.40326 3.47222
93 1RSG FAD 0.007395 0.40273 3.47222
94 3ICR FAD 0.006131 0.40101 3.47222
95 3ICS FAD 0.006684 0.40057 3.47222
96 4Z4P SAH 0.01288 0.40904 3.61446
97 1R6D NAD 0.00000182 0.56035 3.81944
98 1BXK NAD 0.000000645 0.54294 3.81944
99 1R6D DAU 0.000004666 0.54234 3.81944
100 1LTH NAD 0.0001946 0.43352 3.81944
101 5LD5 NAD 0.001495 0.43007 3.81944
102 4AP3 NAP 0.004408 0.42482 3.81944
103 4RQU NAD 0.0008374 0.42441 3.81944
104 1GR0 NAD 0.002251 0.41467 3.81944
105 1V59 FAD 0.004445 0.41441 3.81944
106 2HQM FAD 0.005527 0.40782 3.81944
107 4MIG G3F 0.008834 0.40478 3.81944
108 1TDF NAP 0.02164 0.40096 3.81944
109 4NZ6 DGL 0.04508 0.40059 3.81944
110 1E6E FAD 0.002239 0.41715 3.90625
111 1N7G NDP 0.000008549 0.54591 4.16667
112 2FR1 NDP 0.0000001823 0.54188 4.16667
113 5MSO NAP 0.0000006148 0.53344 4.16667
114 1N7G GDR 0.00001104 0.53006 4.16667
115 3VPH NAD 0.0001039 0.46525 4.16667
116 3VPH OXM 0.0002484 0.45334 4.16667
117 5KKA 6V0 0.000281 0.42833 4.16667
118 3KB6 NAD 0.0007685 0.42252 4.16667
119 3SQP FAD 0.03782 0.41554 4.16667
120 5U5G NAP 0.001551 0.41421 4.16667
121 1GET NAP 0.01281 0.40963 4.16667
122 2RAB FAD 0.005859 0.40864 4.16667
123 2RAB NAD 0.01267 0.40864 4.16667
124 1SC6 NAD 0.0029 0.40789 4.16667
125 2FZW NAD 0.007584 0.4032 4.16667
126 1ZMD NAI 0.006114 0.40177 4.16667
127 1GET FAD 0.01844 0.40168 4.16667
128 4M52 FAD 0.00855 0.40019 4.16667
129 4PIV NDP 0.00000009495 0.57901 4.39394
130 3ABI NAD 0.0002779 0.43779 4.51389
131 2GZ3 NAP 0.001461 0.4368 4.51389
132 2C5A GDC 0.0000003408 0.43374 4.51389
133 2C5A NAD 0.0000003408 0.43374 4.51389
134 4L8V NAP 0.0007652 0.4274 4.51389
135 1SAY PYR 0.001317 0.42375 4.51389
136 1LDM NAD 0.0008385 0.42023 4.51389
137 2BRY FAD 0.001746 0.41771 4.51389
138 1MO9 FAD 0.01478 0.41185 4.51389
139 1WDK NAD 0.000758 0.40968 4.51389
140 3X01 AMP 0.03519 0.40738 4.51389
141 4TXI FAD 0.001491 0.40201 4.51389
142 1JNR FAD 0.01344 0.41155 4.66667
143 5GVR LMR 0.04465 0.40226 4.70085
144 4PVD NDP 0.0000001562 0.55504 4.86111
145 3V1Y NAD 0.000402 0.44308 4.86111
146 1J0X NAD 0.0009854 0.43896 4.86111
147 3LZW NAP 0.002792 0.4317 4.86111
148 3LZW FAD 0.001096 0.4317 4.86111
149 3NJ4 AFX 0.01153 0.42925 4.86111
150 3NJ4 NAD 0.01305 0.42681 4.86111
151 1HKU NAD 0.0006773 0.41897 4.86111
152 3GD4 NAD 0.01546 0.40891 4.86111
153 3GD4 FAD 0.01014 0.40824 4.86111
154 2V3A FAD 0.004663 0.40678 4.86111
155 1MUU NAD 0.004855 0.40309 4.86111
156 4BV6 FAD 0.007932 0.40057 4.86111
157 3RFV NAI 0.000001322 0.527 4.86891
158 3RFV 15L 0.000034 0.46914 4.86891
159 1H82 GZZ 0.009129 0.41218 4.87288
160 1H82 FAD 0.009189 0.40934 4.87288
161 1WMA AB3 0.0000021 0.54655 5.07246
162 1WMA NDP 0.0000021 0.44874 5.07246
163 4PLG NAI 0.0001525 0.46432 5.20833
164 1GV0 NAD 0.0001879 0.45073 5.20833
165 2B4R NAD 0.0007058 0.4302 5.20833
166 2B4R AES 0.001822 0.41298 5.20833
167 5JJR SAH 0.008376 0.41093 5.20833
168 1YQZ FAD 0.00935 0.4104 5.20833
169 4BG4 ARG 0.03186 0.40778 5.20833
170 3LAD FAD 0.006482 0.40503 5.20833
171 5IN4 6CK 0.00009573 0.53673 5.21978
172 5IN4 NAP 0.00009752 0.53673 5.21978
173 5IN4 GDP 0.0001049 0.53413 5.21978
174 2YG3 FAD 0.00392 0.41184 5.29801
175 5L95 AMP 0.0006952 0.45543 5.37634
176 3KO8 NAD 0.00000003746 0.59671 5.55556
177 1UDB NAD 0.0000004853 0.58163 5.55556
178 1GUZ NAD 0.0002525 0.44424 5.55556
179 1C1X NAD 0.001406 0.42164 5.55556
180 1BW9 NAD 0.003393 0.41839 5.55556
181 1X7D ORN 0.003508 0.4106 5.55556
182 3G5S FAD 0.003573 0.41028 5.55556
183 2I3G NAP 0.001478 0.40733 5.55556
184 1X7D NAD 0.002411 0.40692 5.55556
185 5JAQ NAI 0.00028 0.40593 5.55556
186 4W6Z 8ID 0.005556 0.40162 5.55556
187 4CJX NAP 0.002148 0.41731 5.64263
188 4KOA NDP 0.002179 0.44122 5.70571
189 1LSS NAD 0.0008135 0.40261 5.71429
190 1XHC FAD 0.003448 0.40977 5.72207
191 2BKA NDP 0.00001512 0.49079 5.78512
192 2C29 NAP 0.0000001922 0.58837 5.90278
193 4HXY NDP 0.00000006058 0.58651 5.90278
194 2C29 DQH 0.000000559 0.5697 5.90278
195 1RKX NAD 0.0000002914 0.54162 5.90278
196 2V6G NAP 0.000006517 0.50841 5.90278
197 2CVQ NDP 0.0004549 0.4345 5.90278
198 1YKJ FAD 0.003209 0.43202 5.90278
199 3H9E NAD 0.001216 0.4122 5.90278
200 2QRK AMP 0.00349 0.41177 5.90278
201 1WP4 NDP 0.001683 0.40973 5.90278
202 2RGJ FAD 0.003303 0.40696 5.90278
203 1V8B NAD 0.00456 0.405 5.90278
204 4FWE FAD 0.008276 0.40167 5.90452
205 3G2O SAM 0.004362 0.42371 6.02007
206 1SB8 UD2 0.0000004891 0.58273 6.25
207 1SB8 NAD 0.0000006871 0.57159 6.25
208 3LU1 NAD 0.0000001757 0.55633 6.25
209 4ZGS NAD 0.0002874 0.427 6.25
210 2DKH FAD 0.001642 0.41874 6.25
211 2X3N FAD 0.002713 0.415 6.25
212 2DKH 3HB 0.003246 0.41408 6.25
213 1PZG A3D 0.0002403 0.4115 6.25
214 1Q0H NDP 0.007149 0.40772 6.25
215 1Q0H FOM 0.006492 0.40772 6.25
216 4D04 NAP 0.01495 0.40375 6.25
217 3OJO NAD 0.001061 0.40336 6.25
218 4GUT FAD 0.00989 0.40113 6.45161
219 4GUS FAD 0.008982 0.40112 6.45161
220 1OC2 NAD 0.000004181 0.5476 6.59722
221 1EZ4 NAD 0.0005396 0.43804 6.59722
222 1OC2 TDX 0.000004181 0.40837 6.59722
223 1O0S NAI 0.006047 0.40479 6.59722
224 1B8U OAA 0.003217 0.40614 6.68693
225 1B8U NAD 0.0005215 0.40418 6.68693
226 4ZRN NAD 0.00000003686 0.54951 6.94444
227 1RPN NDP 0.000001696 0.48447 6.94444
228 2HJR APR 0.00007694 0.48368 6.94444
229 2PK3 A2R 0.00001288 0.45868 6.94444
230 1T26 NAI 0.0004355 0.45216 6.94444
231 2A92 NAI 0.0002943 0.44628 6.94444
232 4ZRN UPG 0.000000421 0.44559 6.94444
233 3UOY NAP 0.003532 0.43292 6.94444
234 5M67 NAD 0.005903 0.41196 6.94444
235 5M67 ADE 0.006726 0.40964 6.94444
236 5M67 3D1 0.006919 0.40913 6.94444
237 3TWO NDP 0.004321 0.40478 6.94444
238 1U3U BNF 0.007204 0.40319 6.94444
239 2DT5 NAD 0.0003124 0.44072 7.109
240 2DBZ NAP 0.0009057 0.42311 7.18563
241 1UXG NAD 0.0001361 0.46756 7.29167
242 1LDN NAD 0.0002705 0.44621 7.29167
243 4JNA FAD 0.0052 0.40889 7.29167
244 3WE0 FAD 0.007602 0.40316 7.29167
245 3S5W FAD 0.004098 0.4008 7.29167
246 2CUL FAD 0.004789 0.40303 7.32759
247 4J4H NAI 0.003309 0.42052 7.33591
248 4J4H 1J1 0.003309 0.42052 7.33591
249 4JK3 NAD 0.0009294 0.41653 7.33591
250 4J1Q NDP 0.0000001438 0.56278 7.63889
251 4EUE NAI 0.00002338 0.48876 7.63889
252 1EBF NAD 0.001301 0.40587 7.63889
253 4U7W NDP 0.00000001957 0.60677 7.98611
254 3MJE NDP 0.00000002166 0.6014 7.98611
255 1D7O NAD 0.0000009114 0.48773 7.98611
256 3BAZ NAP 0.00105 0.42979 7.98611
257 3KLJ FAD 0.001258 0.42324 8.31169
258 1GY8 NAD 0.0000003355 0.55794 8.33333
259 1Z45 NAD 0.0000001961 0.55458 8.33333
260 1EQ2 NAP 0.0000007513 0.54248 8.33333
261 1U8X NAD 0.0008913 0.42945 8.33333
262 4NTC FAD 0.00717 0.40233 8.33333
263 1CF2 NAP 0.002659 0.40006 8.33333
264 1SOW NAD 0.0001906 0.45357 8.53659
265 1DCP HBI 0.01128 0.42756 8.65385
266 1V35 NAI 0.000006061 0.52533 8.68056
267 2PV7 NAD 0.0008726 0.42672 8.68056
268 1D1T NAD 0.00428 0.40135 8.68056
269 1RP0 AHZ 0.004372 0.40099 8.68056
270 1EK6 UPG 0.000001715 0.56367 9.02778
271 1EK6 NAI 0.000001593 0.41684 9.02778
272 3OA2 NAD 0.001537 0.41436 9.02778
273 5MDH NAD 0.0001047 0.4546 9.375
274 4MDH NAD 0.0002858 0.44549 9.375
275 4GKV NAD 0.0006225 0.43643 9.375
276 1E5Q NDP 0.0007122 0.42709 9.375
277 3H8V ATP 0.0005232 0.40157 9.375
278 3CIF NAD 0.0003792 0.43751 9.72222
279 3CIF G3H 0.002608 0.41338 9.72222
280 3ORF NAD 0.0000009317 0.53686 9.96016
281 2GAG NAD 0.004743 0.40542 10
282 1ORR NAD 0.00000008761 0.5845 10.0694
283 1A5Z NAD 0.00006972 0.44129 10.3448
284 3AD8 NAD 0.004173 0.40421 10.3448
285 4R1S NAP 0.00000005172 0.57276 10.7639
286 4K28 NAD 0.002808 0.41265 10.7639
287 2Q1S NAI 0.0000009873 0.55975 11.1111
288 3GFB NAD 0.0006391 0.43196 11.1111
289 5UAV NDP 0.002496 0.41529 11.1111
290 5UAV TFB 0.002496 0.41529 11.1111
291 5GT9 NAP 0.000000002031 0.6432 11.4068
292 1Y1P NMN AMP PO4 0.000002315 0.54697 11.8056
293 2PZM UDP 0.000008243 0.52263 11.8056
294 2PZM NAD 0.000008243 0.52263 11.8056
295 3A06 FOM 0.001199 0.42781 11.8056
296 3A06 NDP 0.001075 0.42719 11.8056
297 4E5N NAD 0.002192 0.41126 11.8056
298 3WMX NAD 0.000002344 0.53112 12.1528
299 2EXX NAP 0.0003954 0.44411 12.1528
300 4K5S FAD 0.001072 0.42594 12.1528
301 4K5S PM0 0.002692 0.42594 12.1528
302 3AYI FAD 0.009189 0.40642 12.1528
303 3AYI HCI 0.009579 0.40642 12.1528
304 2Q1W NAD 0.0000005794 0.52421 12.5
305 2GSD NAD 0.0017 0.42065 12.5
306 4EIP K2C 0.006781 0.40782 12.8472
307 4EIP FAD 0.006279 0.40743 12.8472
308 3R75 PYR 0.04236 0.40416 12.8472
309 2QV7 ADP 0.01893 0.40114 12.8472
310 2X6T NAP 0.0000003526 0.55505 13.1944
311 5DN9 NAD 0.0008401 0.40811 13.1944
312 1E7S NAP 0.000000312 0.56115 13.5417
313 2Y6Q I7T 0.002248 0.42735 13.5417
314 2Y6Q FAD 0.0009097 0.42735 13.5417
315 2NAD NAD 0.00235 0.41515 13.5417
316 1DLJ UGA 0.006478 0.41112 13.5417
317 1DLJ NAI 0.007419 0.4087 13.5417
318 4D3F NAP 0.0007959 0.4451 13.8889
319 1DSS NAD 0.000332 0.42931 13.8889
320 2HMT NAI 0.0006727 0.41042 13.8889
321 2VYN NAD 0.002133 0.40894 13.8889
322 3O26 NDP 0.00000007067 0.58175 14.9306
323 5O4J PJL 0.004688 0.40105 14.9635
324 3CH6 311 0.0000000239 0.64704 15.035
325 3CH6 NAP 0.0000000239 0.64704 15.035
326 4K26 NDP 0.000000005147 0.62767 15.2174
327 4K26 SFF 0.00000001882 0.62213 15.2174
328 5L4S NAP 0.0000003498 0.56839 15.2778
329 5L4S 6KX 0.0000003498 0.56839 15.2778
330 5L53 NAP 0.000000269 0.52322 15.2778
331 1VL0 NAI 0.000001245 0.51797 15.2778
332 3QV1 NAD 0.0009992 0.41148 15.8537
333 2V3B FAD 0.005026 0.40442 16.3636
334 4O1M NAD 0.000005764 0.50863 17.0139
335 2F5Z FAD 0.00602 0.40726 17.1875
336 1GZ6 NAI 0.0000001087 0.55624 17.7083
337 5L4L NAP 0.0000001904 0.54218 17.7083
338 5L4L 7OX 0.000006701 0.51783 17.7083
339 1SNY NAP 0.000006776 0.49575 17.9775
340 2JJQ SAH 0.005517 0.43032 18.0556
341 5TCI MLI 0.02992 0.40685 18.4028
342 4J36 FAD 0.001377 0.42171 18.75
343 4J36 1HR 0.003153 0.41859 18.75
344 1HDO NAP 0.00002429 0.45732 19.4175
345 3GGO NAI 0.0007456 0.44171 19.4444
346 3GGO ENO 0.0007456 0.44171 19.4444
347 1FK8 NAD 0.000000001441 0.66493 19.4553
348 2DKN NAI 0.0000000003227 0.66859 20.7843
349 1XSE NDP 0.000000001019 0.67441 21.6949
350 2Q46 NAP 0.0000000928 0.57499 25.6917
351 1A27 NAP 0.000002642 0.52159 26.7361
352 3HB5 NAP 0.0000000228 0.48034 26.7361
353 4YAG NAI 0.00000002584 0.50828 27.4306
354 1N5D NDP 0.0000002814 0.56087 27.7778
355 4Q9N NAI 0.000001856 0.52938 28.1879
356 1ZBQ NAD 0.00000002728 0.60203 29.5139
357 4J7U NAP 0.0000006816 0.56478 29.8611
358 4J7U YTZ 0.0000006816 0.56478 29.8611
359 3RJ5 NAD 0.0000002658 0.57479 31.4961
360 2BD0 NAP 0.000000002767 0.6404 31.9672
361 1OAA OAA 0.00000003348 0.61894 32.0463
362 3TN7 NJP 0.00000001425 0.61067 35.0195
363 2GDZ NAD 0.000000002701 0.63599 35.9551
364 1Z6Z NAP 0.0000004725 0.55019 36.5248
365 1W73 NAP 0.000000001033 0.67837 37.7483
366 1W8D NAP 0.0000000006654 0.62827 37.7483
367 4FC7 NAP 0.00000004878 0.61075 38.6282
368 4FC7 COA 0.00000004878 0.61075 38.6282
369 4D42 NAP 0.0000005521 0.57806 39.0071
370 4D42 W0I 0.0000005521 0.57806 39.0071
371 1W6U NAP 0.000000001084 0.61995 39.0728
372 2BGM NAJ 0.00000003498 0.57986 39.2086
373 2PD4 DCN 0.000004194 0.52268 39.6364
374 2PD4 NAD 0.000005127 0.51927 39.6364
375 3ZV6 4HB 0.0000001294 0.59375 39.8577
376 3ZV6 NAD 0.0000001181 0.59375 39.8577
377 3V1U NAD 0.000000001173 0.62535 39.9306
378 4OSP NAP 0.0000000001026 0.68753 40.3042
379 3OIG NAD 0.000001283 0.52735 40.6015
380 4O0L NDP 0.0000000004968 0.64088 40.7273
381 3GEG NAD 0.000000001053 0.64241 41.2955
382 1BDB NAD 0.0000004194 0.52253 41.5162
383 1JA9 NDP 0.0000000005281 0.66818 41.6058
384 3WXB NDP 0.00000007523 0.56185 41.9355
385 1U7T TDT 0.000000004554 0.65031 42.1456
386 1E3W NAD 0.000000005978 0.61081 42.1456
387 1U7T NAD 0.000000009175 0.60713 42.1456
388 3RKR NAP 0.00001464 0.41542 42.3664
389 1E6W NAD 0.000000003882 0.61777 42.6923
390 1QG6 TCL 0.000002302 0.54494 42.9119
391 1QG6 NAD 0.000002302 0.54494 42.9119
392 5CG1 NAD BBN 0.000002996 0.40814 43.4028
393 4OHU NAD 0.000003838 0.40582 43.4028
394 4OHU 2TK 0.000003838 0.40582 43.4028
395 1NFQ NAI 0.000000001601 0.64958 43.4615
396 2Q2V NAD 0.0000000006403 0.66736 43.5294
397 2WYV NAD 0.000007992 0.5032 43.6782
398 2JAH NDP 0.00000001927 0.60564 43.7247
399 4KWI NAP 0.00000000003077 0.59943 43.7262
400 4KWI 1TJ 0.00000000003477 0.59043 43.7262
401 1IY8 NAD 0.000000002443 0.64011 43.8202
402 4ITU NAI 0.000000002153 0.60067 43.8662
403 4ITU 1HS 0.000000006123 0.5241 43.8662
404 3OJF IMJ 0.000002606 0.53999 43.9689
405 3OJF NDP 0.00000181 0.53695 43.9689
406 2JAP NDP 0.000000006231 0.60102 44.1296
407 1UZN NAP 0.000005464 0.44681 44.1296
408 1G0N PHH 0.000000000129 0.71223 44.1696
409 1G0N NDP 0.0000000001138 0.70812 44.1696
410 1X1T NAD 0.000000000859 0.66241 44.2308
411 3ICC NAP 0.000000000007705 0.73908 44.3137
412 5ITV NAI 0.0000000004336 0.66898 44.3137
413 3VZS NAP 0.00000002005 0.50131 44.358
414 3VZS CAA 0.00000007945 0.42134 44.358
415 3QWI NAP 0.00000000009173 0.69754 44.4444
416 3QWI CUE 0.0000000003005 0.69754 44.4444
417 3A28 NAD 0.00000000365 0.61876 44.5736
418 4FN4 NAD 0.0000000008082 0.64295 44.8819
419 1AE1 NAP 0.000000001655 0.65136 45.0549
420 2ZAT NAP 0.00000005396 0.58624 45.3846
421 5EPO NAP 0.000000414 0.54248 45.4198
422 4ZA2 NAD 0.000000007718 0.61611 45.4545
423 1XG5 NAP 0.000000004458 0.60644 45.5197
424 2DTX BMA 0.000000005929 0.64206 45.8333
425 2RH4 EMO 0.00000000467 0.51063 45.8484
426 3AFN NAP 0.0000000005754 0.66916 46.124
427 1ZEM NAD 0.000000002208 0.62314 46.1832
428 3NUG NAD 0.0000000006725 0.66165 46.5587
429 5T2U NAP 0.0000000006005 0.61838 46.7742
430 1VL8 NAP 0.000000001805 0.60345 46.8165
431 3O03 NAP 0.000000001325 0.63185 46.875
432 2AE2 NAP 0.000000001235 0.67107 46.9231
433 2AE2 PTO 0.000000001235 0.55765 46.9231
434 2EWM NAD 0.00000000325 0.63535 46.988
435 3AY6 NAI 0.000000006159 0.63756 47.2119
436 3AY6 BGC 0.00000002409 0.63384 47.2119
437 1O5I NAD 0.000005405 0.46792 47.3896
438 1ZK4 NAP 0.00000001295 0.62289 47.4104
439 1H5Q NAP 0.0000000001547 0.68618 47.5472
440 2CFC NAD 0.000000001576 0.64237 47.6
441 2WSB NAD 0.00000001151 0.63244 47.6378
442 1XKQ NDP 0.000000003079 0.6409 47.8571
443 2B4Q NAP 0.00000001029 0.61377 48.1884
444 1PR9 NAP 0.00000000149 0.65313 48.3607
445 3D3W NAP 0.000000004 0.63649 48.3607
446 3U4C NDP 0.0000005135 0.54671 48.3986
447 4NBW NAD 0.00000001948 0.59499 48.6381
448 4QED NAP 0.000000009435 0.61521 48.7903
449 3OID NDP 0.0000000000509 0.71001 48.8372
450 4NBT NAD 0.000000003295 0.63018 49.1667
451 2AG5 NAD 0.000000352 0.55508 49.187
452 1GEE NAD 0.000000003871 0.61752 49.4253
453 4NBU NAI 0.0000000008707 0.63207 50
Pocket No.: 8; Query (leader) PDB : 3BMO; 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: 3bmo.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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