Receptor
PDB id Resolution Class Description Source Keywords
3BMQ 1.7 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 B:269;
C:269;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
AX5 A:270;
B:271;
C:271;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 3.2 uM
232.305 C11 H12 N4 S c1ccc...
DTT A:271;
D:271;
Invalid;
Invalid;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
GOL B:272;
C:272;
C:273;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NAP A:269;
B:270;
C:270;
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
3BMQ 1.7 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 3BMQ Ki = 3.2 uM AX5 C11 H12 N4 S 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 3BMQ Ki = 3.2 uM AX5 C11 H12 N4 S 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 3BMQ Ki = 3.2 uM AX5 C11 H12 N4 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AX5 1 1
2 AX6 0.607843 0.818182
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 : 3BMQ; Ligand: AX5; 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: 3bmq.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3BMQ; 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: 3bmq.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3BMQ; Ligand: AX5; 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: 3bmq.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3BMQ; Ligand: NAP; 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: 3bmq.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3BMQ; Ligand: AX5; Similar sites found: 25
This union binding pocket(no: 5) in the query (biounit: 3bmq.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3U2U UDP 0.04057 0.40752 1.52091
2 2YVF FAD 0.04535 0.42494 2.08333
3 2YVF NAD 0.04637 0.42494 2.08333
4 1UU6 BGC BGC BGC BGC 0.03781 0.40378 2.23214
5 2VVL FAD 0.03821 0.41391 2.43056
6 2VVM FAD 0.04232 0.41161 2.43056
7 3WYJ H78 0.03243 0.43295 2.7668
8 1J0D 5PA 0.03427 0.40812 2.93255
9 2VHW NAI 0.01466 0.43672 3.125
10 1JS3 PLP 142 0.0269 0.40037 3.125
11 4WQM FAD 0.02283 0.40652 3.47222
12 1R6D NAD 0.02105 0.43772 3.81944
13 4PVD NDP 0.02425 0.41519 4.86111
14 1UDB NAD 0.0438 0.41646 5.55556
15 1SB8 UD2 0.0277 0.42854 6.25
16 2E5A LAQ 0.02845 0.40832 7.63889
17 3VPC ADP 0.02819 0.40135 7.63889
18 4R33 TRP 0.02688 0.41421 8.68056
19 4R33 SAH 0.02688 0.41421 8.68056
20 1M7Y PPG 0.02003 0.42111 10.4167
21 2Q1W NAD 0.01753 0.42785 12.5
22 1XSE NDP 0.009928 0.4471 21.6949
23 1OAA OAA 0.03714 0.41602 32.0463
24 3ZV6 4HB 0.03253 0.41902 39.8577
25 1ZK4 NAP 0.03266 0.41175 47.4104
Pocket No.: 6; Query (leader) PDB : 3BMQ; Ligand: AX5; 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: 3bmq.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3BMQ; Ligand: NAP; Similar sites found: 482
This union binding pocket(no: 7) in the query (biounit: 3bmq.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.005242 0.45476 1.04167
2 2WPB ZZI 0.01521 0.42646 1.04167
3 4XUC 43G 0.002063 0.4135 1.37615
4 4XUC SAM 0.002063 0.4135 1.37615
5 2IXB NAD 0.0007411 0.42061 1.38889
6 5E8J SAH 0.0129 0.41382 1.38889
7 5ULP KB1 0.004274 0.40949 1.49254
8 2QZZ NAP 0.004454 0.40406 1.73611
9 2QZZ EMF 0.004744 0.40406 1.73611
10 4DSG FAD 0.01465 0.40201 1.73611
11 3HAD NAD 0.009457 0.40133 1.73611
12 2G5C NAD 0.001222 0.41682 1.77936
13 5F5N NAD 0.00003165 0.48833 2.08333
14 3B1F NAD 0.00005486 0.43758 2.08333
15 1HYH NAD 0.000405 0.43637 2.08333
16 1I0Z NAI 0.0004573 0.43288 2.08333
17 5JE8 NAD 0.001095 0.43052 2.08333
18 3E1T FAD 0.001409 0.42994 2.08333
19 3T31 FAD 0.002556 0.4284 2.08333
20 3T31 DCQ 0.002788 0.4284 2.08333
21 2O4C NAD 0.0009503 0.42236 2.08333
22 4XB2 HSE 0.0011 0.42133 2.08333
23 3WQQ NDP 0.002085 0.42118 2.08333
24 3WQQ IB3 0.002085 0.42118 2.08333
25 4XB2 NDP 0.0002815 0.42012 2.08333
26 3CMC NAD 0.006893 0.4176 2.08333
27 4KP7 NAP 0.004957 0.41182 2.08333
28 2CDU FAD 0.003002 0.40959 2.08333
29 1VKO NAD 0.00114 0.40958 2.08333
30 3NYC FAD 0.006658 0.4091 2.08333
31 4KP7 1UQ 0.00486 0.40859 2.08333
32 4YCA NDP 0.004362 0.4036 2.08333
33 3WLE NAD 0.00518 0.40041 2.08333
34 2JL1 NAP 0.0003035 0.41702 2.09059
35 3HVJ 705 0.002837 0.41167 2.26244
36 2YY7 NAD 0.000001259 0.53116 2.43056
37 1WVG APR 0.000009524 0.4809 2.43056
38 1V6A TRE 0.002806 0.46728 2.43056
39 9LDB NAD 0.000144 0.45335 2.43056
40 9LDT NAD 0.0001683 0.45079 2.43056
41 1U1I NAD 0.0004805 0.43775 2.43056
42 5CAE COA 0.001178 0.43249 2.43056
43 2Q7V FAD 0.002196 0.42029 2.43056
44 1O6Z NAD 0.0004756 0.41487 2.43056
45 1HDG NAD 0.003287 0.41127 2.43056
46 3B1J NAD 0.001796 0.41052 2.43056
47 3RNM FAD 0.004671 0.40928 2.43056
48 1PN0 FAD 0.006036 0.40837 2.43056
49 1PN0 IPH 0.00633 0.40837 2.43056
50 3CGD NAD 0.01735 0.40624 2.43056
51 3CGD FAD 0.01735 0.40624 2.43056
52 3CGD COA 0.01735 0.40624 2.43056
53 3CGB FAD 0.003946 0.4061 2.43056
54 3OZ2 FAD 0.004876 0.40564 2.43056
55 3GMB FAD 0.003399 0.40517 2.43056
56 4DPL NAP 0.00282 0.40314 2.43056
57 1GQ2 NAP 0.0024 0.40263 2.43056
58 2F1K NAP 0.0002774 0.45101 2.50896
59 4D79 ATP 0.007329 0.41486 2.53623
60 2EV9 NAP 0.00361 0.40171 2.6616
61 3W9F I3P 0.03066 0.42616 2.69231
62 4GLL NAD 0.00000005121 0.58589 2.77778
63 1KEW NAD 0.000003122 0.54394 2.77778
64 1KEW TYD 0.000003291 0.54184 2.77778
65 1UWK URO 0.001368 0.43242 2.77778
66 1UWK NAD 0.001368 0.43242 2.77778
67 5H81 NAP 0.002131 0.42837 2.77778
68 4OPC FDA 0.008203 0.42752 2.77778
69 4OPC PGT 0.009589 0.42752 2.77778
70 3L9W AMP 0.0007317 0.42666 2.77778
71 2DFV NAD 0.0005524 0.4232 2.77778
72 1LLU NAD 0.002398 0.41099 2.77778
73 1H2B NAJ 0.002927 0.40644 2.77778
74 3L9W GSH 0.002139 0.40481 2.77778
75 3CTY FAD 0.007421 0.40218 2.77778
76 4TQG NDP 0.0000000289 0.58594 2.78638
77 2DC1 NAD 0.0006342 0.42151 2.9661
78 3A4V NAD 0.0000006693 0.55072 3.125
79 3A4V PYR 0.0000006693 0.50173 3.125
80 2VHW NAI 0.0006019 0.43658 3.125
81 2BH9 NAP 0.005819 0.42663 3.125
82 1H9A NAP 0.001379 0.42021 3.125
83 1NVM NAD 0.001344 0.41667 3.125
84 2C7G FAD 0.006031 0.4139 3.125
85 5MPT SAH 0.008314 0.41238 3.125
86 2C7G ODP 0.006352 0.41223 3.125
87 5THY SAH 0.00706 0.40918 3.125
88 1MV8 NAD 0.001525 0.40542 3.125
89 4DFU QUE 0.03368 0.40399 3.125
90 1R37 NAD 0.004453 0.40067 3.125
91 1J5P NAD 0.000644 0.42125 3.16206
92 1I2B NAD 0.0000007274 0.57316 3.21782
93 1I2B UPG 0.002784 0.45628 3.21782
94 1I2B USQ 0.002784 0.45628 3.21782
95 4CNK FAD 0.001462 0.42399 3.32481
96 1CER NAD 0.0007062 0.43494 3.47222
97 5BUK FAD 0.001401 0.43102 3.47222
98 1E1M FAD 0.003124 0.42405 3.47222
99 1E1M NAP 0.003124 0.42405 3.47222
100 1PL6 572 0.001042 0.42222 3.47222
101 1PL6 NAD 0.0001381 0.4199 3.47222
102 1REO FAD 0.004415 0.40632 3.47222
103 1YY5 FAD 0.007068 0.40303 3.47222
104 1RSG FAD 0.006438 0.40281 3.47222
105 3ICS FAD 0.005511 0.40151 3.47222
106 3ICR FAD 0.005188 0.40148 3.47222
107 2E5V FAD 0.008429 0.40084 3.47222
108 4Z4P SAH 0.01434 0.40809 3.61446
109 1R6D NAD 0.000000946 0.56734 3.81944
110 1R6D DAU 0.000001997 0.55297 3.81944
111 1BXK NAD 0.0000002789 0.5494 3.81944
112 5LD5 NAD 0.001241 0.43489 3.81944
113 1LTH NAD 0.0001561 0.43259 3.81944
114 4AP3 NAP 0.0031 0.42871 3.81944
115 4RQU NAD 0.0007108 0.42239 3.81944
116 1V59 FAD 0.003742 0.41496 3.81944
117 1GR0 NAD 0.002547 0.40998 3.81944
118 2PT9 2MH 0.003035 0.40706 3.81944
119 2HQM FAD 0.005123 0.40675 3.81944
120 4MIG G3F 0.007485 0.40543 3.81944
121 5FA5 MTA 0.01723 0.40431 3.81944
122 2I7C AAT 0.003234 0.40479 3.88693
123 1E6E FAD 0.001708 0.41906 3.90625
124 2VDV SAM 0.02206 0.40251 4.06504
125 2FR1 NDP 0.00000008872 0.57682 4.16667
126 1N7G NDP 0.000006968 0.54548 4.16667
127 5MSO NAP 0.0000004417 0.53131 4.16667
128 1N7G GDR 0.000008946 0.52971 4.16667
129 3VPH NAD 0.000102 0.46208 4.16667
130 5KKA 6V0 0.0001435 0.45494 4.16667
131 3VPH OXM 0.0002146 0.45255 4.16667
132 3KB6 NAD 0.0008444 0.41642 4.16667
133 3SQP FAD 0.03656 0.41438 4.16667
134 5U5G NAP 0.001812 0.41307 4.16667
135 1GET NAP 0.009634 0.4127 4.16667
136 2RAB FAD 0.004884 0.40943 4.16667
137 2RAB NAD 0.01079 0.40943 4.16667
138 1ZMD NAI 0.00437 0.40628 4.16667
139 3QVP FAD 0.006626 0.40324 4.16667
140 1GET FAD 0.01561 0.40268 4.16667
141 2FZW NAD 0.007008 0.40228 4.16667
142 1SC6 NAD 0.003555 0.40196 4.16667
143 4M52 FAD 0.006919 0.40157 4.16667
144 4PIV NDP 0.0000001438 0.56679 4.39394
145 2C5A NAD 0.0000003223 0.58637 4.51389
146 3ABI NAD 0.0001693 0.44913 4.51389
147 2GZ3 NAP 0.000756 0.44558 4.51389
148 2C5A GDC 0.0000003223 0.43842 4.51389
149 1LDM NAD 0.000719 0.42549 4.51389
150 1SAY PYR 0.001151 0.42321 4.51389
151 4L8V NAP 0.0008308 0.42313 4.51389
152 2BRY FAD 0.001437 0.41824 4.51389
153 1MO9 FAD 0.0124 0.41302 4.51389
154 1WDK NAD 0.0005291 0.4108 4.51389
155 4TXI FAD 0.001117 0.40958 4.51389
156 3X01 AMP 0.03561 0.4083 4.51389
157 1JNR FAD 0.01356 0.40924 4.66667
158 4PVD NDP 0.00000009424 0.55477 4.86111
159 1J0X NAD 0.0009913 0.436 4.86111
160 3LZW NAP 0.002793 0.42913 4.86111
161 3LZW FAD 0.001096 0.42887 4.86111
162 3NJ4 AFX 0.01059 0.42873 4.86111
163 3V1Y NAD 0.0003333 0.42869 4.86111
164 3NJ4 NAD 0.01064 0.42865 4.86111
165 1HKU NAD 0.0008189 0.41907 4.86111
166 3GD4 NAD 0.01426 0.40832 4.86111
167 3GD4 FAD 0.009299 0.40758 4.86111
168 1MUU NAD 0.001303 0.4068 4.86111
169 2NU8 COA 0.006491 0.40172 4.86111
170 2V3A FAD 0.005492 0.40157 4.86111
171 3ZNN 4WL 0.01278 0.40119 4.86111
172 3ZNN FAD 0.01278 0.40119 4.86111
173 4BV6 FAD 0.007016 0.40039 4.86111
174 3RFV NAI 0.0000006392 0.53219 4.86891
175 3RFV 15L 0.00001204 0.47987 4.86891
176 1H82 GZZ 0.009666 0.4089 4.87288
177 1H82 FAD 0.009814 0.40592 4.87288
178 1WMA AB3 0.000001163 0.55217 5.07246
179 1WMA NDP 0.000001163 0.46011 5.07246
180 4PLG NAI 0.0001431 0.46201 5.20833
181 1GV0 NAD 0.0001266 0.45388 5.20833
182 2B4R NAD 0.0006506 0.42859 5.20833
183 5JJR SAH 0.005953 0.41895 5.20833
184 1YQZ FAD 0.008169 0.41059 5.20833
185 2B4R AES 0.001813 0.41037 5.20833
186 5JCA NDP 0.0115 0.40576 5.20833
187 5JCA FAD 0.005662 0.40502 5.20833
188 3LAD FAD 0.006161 0.40357 5.20833
189 5IN4 6CK 0.0000731 0.53863 5.21978
190 5IN4 NAP 0.0000745 0.53863 5.21978
191 5IN4 GDP 0.00008092 0.53583 5.21978
192 2YG3 FAD 0.003809 0.40986 5.29801
193 5L95 AMP 0.0006505 0.45821 5.37634
194 3KO8 NAD 0.000000013 0.6085 5.55556
195 1UDB NAD 0.0000002313 0.5897 5.55556
196 5JAQ NAI 0.0001226 0.4672 5.55556
197 1GUZ NAD 0.0001602 0.44646 5.55556
198 1BW9 NAD 0.002532 0.42518 5.55556
199 1C1X NAD 0.00129 0.42458 5.55556
200 4W6Z 8ID 0.002156 0.41515 5.55556
201 2I3G NAP 0.001246 0.41272 5.55556
202 3G5S FAD 0.003112 0.41011 5.55556
203 1X7D ORN 0.004368 0.40438 5.55556
204 1X7D NAD 0.002256 0.40381 5.55556
205 3WGT FAD 0.008801 0.40178 5.55556
206 3WGT QSC 0.009876 0.40057 5.55556
207 4CJX NAP 0.00186 0.42125 5.64263
208 1LSS NAD 0.0006865 0.40154 5.71429
209 1XHC FAD 0.003772 0.40575 5.72207
210 2BKA NDP 0.000008599 0.49361 5.78512
211 4HXY NDP 0.00000002843 0.59341 5.90278
212 2C29 NAP 0.00000012 0.59128 5.90278
213 2C29 DQH 0.0000004279 0.56938 5.90278
214 1RKX NAD 0.0000001752 0.55411 5.90278
215 2V6G NAP 0.000004988 0.50856 5.90278
216 2CVQ NDP 0.0001616 0.44624 5.90278
217 1YKJ FAD 0.00282 0.43182 5.90278
218 2QRK AMP 0.001419 0.4245 5.90278
219 3H9E NAD 0.001035 0.40977 5.90278
220 2RGJ FAD 0.002838 0.40695 5.90278
221 1V8B NAD 0.003915 0.40513 5.90278
222 1WP4 NDP 0.001849 0.40366 5.90278
223 2XVE FAD 0.01545 0.40041 5.90278
224 4FWE FAD 0.006591 0.40333 5.90452
225 4WNP 3RJ 0.0187 0.40263 5.92335
226 3G2O SAM 0.005088 0.42204 6.02007
227 1SB8 UD2 0.0000002414 0.59023 6.25
228 1SB8 NAD 0.0000003703 0.5775 6.25
229 3LU1 NAD 0.00000007263 0.57582 6.25
230 4ZGS NAD 0.0003206 0.42077 6.25
231 2DKH FAD 0.001503 0.41749 6.25
232 2DKH 3HB 0.002732 0.41448 6.25
233 1PZG A3D 0.000243 0.41374 6.25
234 1Q0H FOM 0.004327 0.41244 6.25
235 1Q0H NDP 0.004784 0.41244 6.25
236 3OND ADN 0.004811 0.41234 6.25
237 3OND NAD 0.004811 0.41234 6.25
238 2X3N FAD 0.003034 0.41053 6.25
239 5G3U FDA 0.004051 0.40673 6.25
240 4D04 NAP 0.01174 0.40602 6.25
241 3OJO NAD 0.0008084 0.40326 6.25
242 4WOE 3S5 0.04094 0.40259 6.25
243 1D4D FAD 0.007762 0.40051 6.25
244 4GUS FAD 0.007164 0.40279 6.45161
245 4GUT FAD 0.008527 0.40149 6.45161
246 4HSU FAD 0.008403 0.40003 6.45161
247 1OC2 NAD 0.000001987 0.55645 6.59722
248 1EZ4 NAD 0.0005301 0.43987 6.59722
249 3AB1 FAD 0.001271 0.42859 6.59722
250 1OC2 TDX 0.000001987 0.41914 6.59722
251 1GTE FAD 0.007679 0.41239 6.59722
252 4RDH AMP 0.01922 0.40206 6.59722
253 5T9F TYR 0.001352 0.42417 6.64207
254 5T9F NAP 0.001754 0.41861 6.64207
255 1B8U OAA 0.00119 0.42004 6.68693
256 1B8U NAD 0.0001539 0.41728 6.68693
257 4ZRN NAD 0.00000001525 0.56803 6.94444
258 1RPN NDP 0.000001394 0.49127 6.94444
259 2HJR APR 0.00005999 0.48988 6.94444
260 2PK3 A2R 0.0000038 0.47032 6.94444
261 4ZRN UPG 0.0000001687 0.45938 6.94444
262 1T26 NAI 0.0004077 0.45021 6.94444
263 2A92 NAI 0.000275 0.44421 6.94444
264 3UOY NAP 0.00306 0.43303 6.94444
265 5M67 NAD 0.004602 0.41396 6.94444
266 5M67 ADE 0.004907 0.41284 6.94444
267 5M67 3D1 0.004938 0.41273 6.94444
268 3TWO NDP 0.00385 0.40427 6.94444
269 1U3U BNF 0.006994 0.40139 6.94444
270 2DT5 NAD 0.0002712 0.44463 7.109
271 2DBZ NAP 0.0007749 0.42118 7.18563
272 1UXG NAD 0.000118 0.46658 7.29167
273 1LDN NAD 0.0002401 0.44496 7.29167
274 4JNA FAD 0.004249 0.40996 7.29167
275 3WE0 FAD 0.005128 0.40767 7.29167
276 3S5W FAD 0.003352 0.40164 7.29167
277 2CUL FAD 0.003693 0.40496 7.32759
278 4J4H 1J1 0.002879 0.42042 7.33591
279 4J4H NAI 0.002879 0.42042 7.33591
280 4JK3 NAD 0.0007126 0.41636 7.33591
281 4J1Q NDP 0.00000004807 0.5724 7.63889
282 4EUE NAI 0.00001028 0.49842 7.63889
283 1EBF NAD 0.0008143 0.40742 7.63889
284 4NEC SAH 0.02359 0.40109 7.95455
285 4U7W NDP 0.00000001075 0.61925 7.98611
286 3MJE NDP 0.0000000107 0.60712 7.98611
287 1D7O NAD 0.0000006006 0.49734 7.98611
288 3BAZ NAP 0.001099 0.43047 7.98611
289 3KLJ FAD 0.001069 0.42314 8.31169
290 1Z45 NAD 0.00000006857 0.57676 8.33333
291 1GY8 NAD 0.0000001364 0.56765 8.33333
292 1EQ2 NAP 0.000001017 0.5327 8.33333
293 1U8X NAD 0.0009739 0.42941 8.33333
294 1SOW NAD 0.000176 0.45158 8.53659
295 1V35 NAI 0.000005025 0.52427 8.68056
296 2PV7 NAD 0.0002923 0.43325 8.68056
297 1D1T NAD 0.003729 0.40118 8.68056
298 1RP0 AHZ 0.003838 0.4007 8.68056
299 1EK6 UPG 0.0000006509 0.57629 9.02778
300 3OA2 NAD 0.0005112 0.4341 9.02778
301 1EK6 NAI 0.0000006533 0.43028 9.02778
302 4CJN QNZ 0.04251 0.40303 9.02778
303 4MDH NAD 0.0001464 0.45838 9.375
304 5MDH NAD 0.0000682 0.45588 9.375
305 4GKV NAD 0.0005591 0.43524 9.375
306 1E5Q NDP 0.0005921 0.42574 9.375
307 3CIF NAD 0.0003387 0.43476 9.72222
308 3CIF G3H 0.002815 0.40951 9.72222
309 3ORF NAD 0.0000005647 0.53766 9.96016
310 2GAG NAD 0.003875 0.40641 10
311 1ORR NAD 0.00000003592 0.59384 10.0694
312 5J60 FAD 0.003326 0.41217 10.0694
313 1A5Z NAD 0.00005808 0.43939 10.3448
314 3AD8 NAD 0.003365 0.40534 10.3448
315 4R1S NAP 0.00000002284 0.57672 10.7639
316 4K28 NAD 0.002374 0.41697 10.7639
317 2Q1S NAI 0.0000005164 0.56615 11.1111
318 3GFB NAD 0.0005815 0.43507 11.1111
319 5UAV TFB 0.00231 0.41399 11.1111
320 5UAV NDP 0.00231 0.41399 11.1111
321 5F8F SFG 0.01489 0.40733 11.1111
322 2R4J FAD 0.009564 0.40347 11.1111
323 2R4J 13P 0.009564 0.40347 11.1111
324 5GT9 NAP 0.000000001616 0.64049 11.4068
325 1Y1P NMN AMP PO4 0.000001308 0.5593 11.8056
326 2PZM NAD 0.000003698 0.53225 11.8056
327 2PZM UDP 0.000003698 0.53225 11.8056
328 3A06 FOM 0.0009633 0.42868 11.8056
329 3A06 NDP 0.0008684 0.4279 11.8056
330 4E5N NAD 0.002438 0.40688 11.8056
331 3WMX NAD 0.000001558 0.54011 12.1528
332 2EXX NAP 0.0002132 0.45128 12.1528
333 4K5S PM0 0.002264 0.42638 12.1528
334 4K5S FAD 0.0008793 0.42638 12.1528
335 3AYI HCI 0.009699 0.40397 12.1528
336 3AYI FAD 0.01019 0.40234 12.1528
337 1C3V NDP 0.002398 0.40715 12.2449
338 2Q1W NAD 0.0000003463 0.55436 12.5
339 2GSD NAD 0.001702 0.41793 12.5
340 4EIP K2C 0.00616 0.40717 12.8472
341 4EIP FAD 0.006164 0.4054 12.8472
342 2QV7 ADP 0.02034 0.40088 12.8472
343 2X6T NAP 0.0000004764 0.54509 13.1944
344 5DN9 NAD 0.0008944 0.40872 13.1944
345 1E7S NAP 0.0000001762 0.56551 13.5417
346 2Y6Q FAD 0.0007914 0.42677 13.5417
347 2Y6Q I7T 0.002252 0.42469 13.5417
348 2NAD NAD 0.002157 0.41396 13.5417
349 1DLJ NAI 0.005598 0.41135 13.5417
350 1DLJ UGA 0.005607 0.41132 13.5417
351 1DSS NAD 0.0002861 0.42723 13.8889
352 2HMT NAI 0.0005351 0.4097 13.8889
353 2VYN NAD 0.001759 0.40813 13.8889
354 1HDR NAD 0.00008838 0.48311 14.3443
355 3O26 NDP 0.0000000298 0.59038 14.9306
356 3CH6 NAP 0.00000001602 0.64844 15.035
357 3CH6 311 0.00000001602 0.64844 15.035
358 4K26 NDP 0.000000002795 0.63149 15.2174
359 4K26 SFF 0.00000001083 0.62566 15.2174
360 5L4S 6KX 0.0000002136 0.57166 15.2778
361 5L4S NAP 0.0000002136 0.57166 15.2778
362 5L53 NAP 0.00000009865 0.53237 15.2778
363 1VL0 NAI 0.000001013 0.51448 15.2778
364 3QV1 NAD 0.0008001 0.41074 15.8537
365 2V3B FAD 0.004723 0.40307 16.3636
366 4O1M NAD 0.000003306 0.51343 17.0139
367 2F5Z FAD 0.005182 0.40749 17.1875
368 1GZ6 NAI 0.00000007677 0.56689 17.7083
369 5L4L NAP 0.00000007039 0.55025 17.7083
370 5L4L 7OX 0.000003418 0.52494 17.7083
371 1SNY NAP 0.000003207 0.50151 17.9775
372 4J36 FAD 0.00111 0.42252 18.75
373 4J36 1HR 0.002599 0.41939 18.75
374 1HDO NAP 0.00002052 0.49024 19.4175
375 3GGO ENO 0.0006939 0.44 19.4444
376 3GGO NAI 0.0006939 0.44 19.4444
377 1FK8 NAD 0.0000000008142 0.62371 19.4553
378 2DKN NAI 0.0000000001562 0.66912 20.7843
379 1XSE NDP 0.0000000006386 0.67571 21.6949
380 2Q46 NAP 0.00000003347 0.58328 25.6917
381 1A27 NAP 0.000002514 0.51791 26.7361
382 3HB5 NAP 0.00000001988 0.48654 26.7361
383 4YAG NAI 0.00000001373 0.52117 27.4306
384 1N5D NDP 0.0000001662 0.56441 27.7778
385 4Q9N NAI 0.000001447 0.52889 28.1879
386 1ZBQ NAD 0.00000001967 0.60167 29.5139
387 4J7U YTZ 0.000000417 0.56835 29.8611
388 4J7U NAP 0.000000417 0.56835 29.8611
389 3RJ5 NAD 0.0000001567 0.57861 31.4961
390 2BD0 NAP 0.000000001614 0.64292 31.9672
391 1OAA OAA 0.00000002112 0.62118 32.0463
392 3TN7 NJP 0.00000001204 0.60752 35.0195
393 2GDZ NAD 0.0000000009881 0.64604 35.9551
394 1Z6Z NAP 0.0000002776 0.55391 36.5248
395 1W8D NAP 0.0000000007583 0.61615 37.7483
396 1W73 NAP 0.000000001003 0.61206 37.7483
397 4FC7 NAP 0.0000000737 0.59808 38.6282
398 4FC7 COA 0.0000000737 0.59808 38.6282
399 4D42 NAP 0.0000005651 0.57274 39.0071
400 4D42 W0I 0.0000005651 0.57274 39.0071
401 1W6U NAP 0.000000001059 0.61005 39.0728
402 2BGM NAJ 0.00000001489 0.58524 39.2086
403 2PD4 DCN 0.000003379 0.52193 39.6364
404 2PD4 NAD 0.00000381 0.51992 39.6364
405 3ZV6 4HB 0.00000006596 0.59999 39.8577
406 3ZV6 NAD 0.00000005998 0.59999 39.8577
407 3V1U NAD 0.0000000004364 0.63131 39.9306
408 4OSP NAP 0.00000000005092 0.68741 40.3042
409 3OIG NAD 0.000001076 0.52329 40.6015
410 4O0L NDP 0.00000000029 0.66869 40.7273
411 3GEG NAD 0.0000000005768 0.64201 41.2955
412 1BDB NAD 0.0000001481 0.54255 41.5162
413 1JA9 NDP 0.0000000001838 0.67876 41.6058
414 3WXB NDP 0.00000003924 0.57764 41.9355
415 1U7T TDT 0.000000002083 0.65744 42.1456
416 1E3W NAD 0.000000003438 0.62566 42.1456
417 1U7T NAD 0.000000003803 0.612 42.1456
418 3RKR NAP 0.000002705 0.42894 42.3664
419 1E6W NAD 0.000000001593 0.63823 42.6923
420 1QG6 NAD 0.000002489 0.53907 42.9119
421 1QG6 TCL 0.000002489 0.53907 42.9119
422 4OHU 2TK 0.000003657 0.40954 43.4028
423 4OHU NAD 0.000003657 0.40954 43.4028
424 5CG1 NAD BBN 0.000002918 0.40155 43.4028
425 1NFQ NAI 0.0000000006401 0.65817 43.4615
426 2Q2V NAD 0.0000000003515 0.67051 43.5294
427 2WYV NAD 0.000007941 0.49912 43.6782
428 2JAH NDP 0.0000000152 0.60368 43.7247
429 4KWI NAP 0.00000000002535 0.60921 43.7262
430 4KWI 1TJ 0.00000000002873 0.60005 43.7262
431 1IY8 NAD 0.000000001731 0.63936 43.8202
432 4ITU 1HS 0.000000003313 0.65131 43.8662
433 4ITU NAI 0.00000000112 0.65131 43.8662
434 3OJF IMJ 0.000002813 0.53419 43.9689
435 3OJF NDP 0.000001666 0.53375 43.9689
436 2JAP NDP 0.000000005081 0.61021 44.1296
437 1UZN NAP 0.000001563 0.45723 44.1296
438 1G0N PHH 0.00000000006945 0.71559 44.1696
439 1G0N NDP 0.00000000005667 0.71265 44.1696
440 1X1T NAD 0.0000000004188 0.66761 44.2308
441 3ICC NAP 0.000000000005199 0.73757 44.3137
442 5ITV NAI 0.0000000001764 0.67685 44.3137
443 3VZS NAP 0.0000000156 0.62802 44.358
444 3VZS CAA 0.00000006121 0.42766 44.358
445 3QWI CUE 0.0000000001471 0.70276 44.4444
446 3QWI NAP 0.0000000000429 0.70276 44.4444
447 3A28 NAD 0.000000001293 0.64164 44.5736
448 4FN4 NAD 0.000000000619 0.65368 44.8819
449 1AE1 NAP 0.000000000736 0.65827 45.0549
450 2ZAT NAP 0.00000002935 0.59063 45.3846
451 5EPO NAP 0.0000001618 0.56274 45.4198
452 4ZA2 NAD 0.000000002499 0.62475 45.4545
453 1XG5 NAP 0.000000003326 0.61698 45.5197
454 2DTX BMA 0.000000003487 0.64491 45.8333
455 2RH4 EMO 0.000000002705 0.65998 45.8484
456 3AFN NAP 0.0000000004298 0.66718 46.124
457 1ZEM NAD 0.0000000009108 0.62699 46.1832
458 3NUG NAD 0.0000000002915 0.66861 46.5587
459 5T2U NAP 0.0000000003482 0.63293 46.7742
460 1VL8 NAP 0.000000001023 0.61786 46.8165
461 3O03 NAP 0.0000000003534 0.64234 46.875
462 2AE2 NAP 0.0000000006108 0.67647 46.9231
463 2AE2 PTO 0.0000000006108 0.57187 46.9231
464 2EWM NAD 0.000000001613 0.64052 46.988
465 3AY6 NAI 0.000000003597 0.64046 47.2119
466 3AY6 BGC 0.0000000152 0.63613 47.2119
467 1O5I NAD 0.000001796 0.47832 47.3896
468 1ZK4 NAP 0.00000000909 0.62287 47.4104
469 1H5Q NAP 0.000000000103 0.68569 47.5472
470 2CFC NAD 0.0000000005405 0.64906 47.6
471 2WSB NAD 0.000000006499 0.63618 47.6378
472 1XKQ NDP 0.000000002844 0.63587 47.8571
473 2B4Q NAP 0.000000005731 0.61732 48.1884
474 1PR9 NAP 0.000000001255 0.64942 48.3607
475 3D3W NAP 0.000000003692 0.63154 48.3607
476 3U4C NDP 0.0000001975 0.55444 48.3986
477 4NBW NAD 0.000000008376 0.59962 48.6381
478 4QED NAP 0.000000004325 0.62192 48.7903
479 3OID NDP 0.00000000002025 0.71781 48.8372
480 4NBT NAD 0.000000001031 0.63876 49.1667
481 2AG5 NAD 0.0000001287 0.56647 49.187
482 1GEE NAD 0.000000001693 0.63724 49.4253
483 4NBU NAI 0.0000000004863 0.64762 50
Pocket No.: 8; Query (leader) PDB : 3BMQ; 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: 3bmq.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback