Receptor
PDB id Resolution Class Description Source Keywords
3JQF 1.6 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITT RIAZINE-2,4,6-TRIAMINE (AX2) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIB TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMA J.MED.CHEM. V. 53 221 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:273;
A:274;
A:275;
C:271;
C:274;
D:273;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
AX2 A:270;
B:270;
C:272;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
126.12 C3 H6 N6 c1(nc...
D1D A:272;
B:272;
C:270;
D:272;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
152.235 C4 H8 O2 S2 C1[C@...
DTT A:271;
A:276;
B:271;
C:273;
D:271;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
GOL A:277;
C:275;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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
3JQF 1.6 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITT RIAZINE-2,4,6-TRIAMINE (AX2) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIB TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMA J.MED.CHEM. V. 53 221 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3JQF - AX2 C3 H6 N6 c1(nc(nc(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3JQF - AX2 C3 H6 N6 c1(nc(nc(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3JQF - AX2 C3 H6 N6 c1(nc(nc(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AX2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AX2 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 : 3JQF; Ligand: AX2; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MN3 ACE PHE ALA TYR M3L SER NH2 0.006808 0.43543 None
2 2WQP WQP 0.03707 0.41221 1.38889
3 1KAE NAD 0.01442 0.40474 2.43056
4 4O4K 2PK 0.02186 0.41145 2.77778
5 3A4V NAD 0.02744 0.41957 3.125
6 4JLS 3ZE 0.02352 0.411 4.60526
7 4PVD NDP 0.00173 0.47008 4.86111
8 2C29 NAP 0.04891 0.40394 5.90278
9 1IZO PAM 0.01271 0.41411 7.29167
10 4U7W NDP 0.003314 0.45478 7.98611
11 3GZ8 APR 0.001577 0.45478 10.4938
12 4R1S NAP 0.005412 0.42369 10.7639
13 2PZM NAD 0.01127 0.44234 11.8056
14 2PZM UDP 0.01127 0.44234 11.8056
15 2Q1W NAD 0.001677 0.48057 12.5
16 1XSE NDP 0.003217 0.44903 21.6949
Pocket No.: 2; Query (leader) PDB : 3JQF; Ligand: AX2; 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: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3JQF; 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: 3jqf.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3JQF; Ligand: AX2; 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: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3JQF; Ligand: NAP; Similar sites found: 485
This union binding pocket(no: 5) in the query (biounit: 3jqf.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E8J SAH 0.01438 0.41154 1.38889
2 3GMB FAD 0.003612 0.40416 1.38889
3 5ULP KB1 0.0044 0.40898 1.49254
4 2IXB A2G 0.00123 0.42692 1.73611
5 2IXB NAD 0.0007743 0.42573 1.73611
6 2QZZ EMF 0.004317 0.40565 1.73611
7 2QZZ NAP 0.004051 0.40565 1.73611
8 3HAD NAD 0.008637 0.40292 1.73611
9 4DSG FAD 0.01544 0.40105 1.73611
10 2G5C NAD 0.001234 0.41665 1.77936
11 5F5N NAD 0.00003522 0.4865 2.08333
12 1HYH NAD 0.0004012 0.43653 2.08333
13 3B1F NAD 0.00006185 0.436 2.08333
14 3I6I NDP 0.0007688 0.43487 2.08333
15 1I0Z NAI 0.0004428 0.43341 2.08333
16 5JE8 NAD 0.001091 0.43059 2.08333
17 3E1T FAD 0.001442 0.42954 2.08333
18 2O4C NAD 0.0007962 0.42527 2.08333
19 3WQQ NDP 0.00234 0.4192 2.08333
20 3WQQ IB3 0.00234 0.4192 2.08333
21 4XB2 HSE 0.001338 0.4181 2.08333
22 4XB2 NDP 0.0003342 0.41789 2.08333
23 3CMC NAD 0.00701 0.41729 2.08333
24 1VKO NAD 0.001029 0.41125 2.08333
25 2CDU FAD 0.002912 0.4101 2.08333
26 4KP7 NAP 0.005687 0.40942 2.08333
27 3NYC FAD 0.007428 0.40717 2.08333
28 4KP7 1UQ 0.005286 0.40714 2.08333
29 4YCA NDP 0.00396 0.40526 2.08333
30 3WLE NAD 0.005154 0.4005 2.08333
31 2JL1 NAP 0.0003026 0.41596 2.09059
32 1ORR NAD 0.00000004422 0.5904 2.43056
33 2YY7 NAD 0.000001341 0.53013 2.43056
34 1WVG APR 0.00001107 0.47841 2.43056
35 1V6A TRE 0.002784 0.46769 2.43056
36 9LDB NAD 0.0001341 0.45452 2.43056
37 9LDT NAD 0.000163 0.45132 2.43056
38 1U1I NAD 0.0004627 0.43838 2.43056
39 2Q7V FAD 0.002261 0.41979 2.43056
40 1O6Z NAD 0.0004648 0.41537 2.43056
41 5EZ7 FAD 0.003246 0.41155 2.43056
42 1HDG NAD 0.003581 0.40977 2.43056
43 3RNM FAD 0.005098 0.40777 2.43056
44 1PN0 FAD 0.006528 0.407 2.43056
45 1PN0 IPH 0.006844 0.407 2.43056
46 3CGB FAD 0.00399 0.40591 2.43056
47 3CGD NAD 0.01815 0.40539 2.43056
48 3CGD COA 0.01815 0.40539 2.43056
49 3CGD FAD 0.01815 0.40539 2.43056
50 4DPL NAP 0.002517 0.405 2.43056
51 3OZ2 FAD 0.005102 0.40487 2.43056
52 1GQ2 NAP 0.002806 0.40012 2.43056
53 2F1K NAP 0.0002797 0.43039 2.50896
54 4D79 ATP 0.006503 0.41722 2.53623
55 2EV9 NAP 0.00395 0.40022 2.6616
56 4GLL NAD 0.00000006195 0.58275 2.77778
57 1KEW NAD 0.000003589 0.54149 2.77778
58 1KEW TYD 0.000004109 0.53795 2.77778
59 1UWK URO 0.001519 0.4306 2.77778
60 1UWK NAD 0.001519 0.4306 2.77778
61 5H81 NAP 0.001898 0.43052 2.77778
62 4OPC PGT 0.01142 0.42415 2.77778
63 4OPC FDA 0.009788 0.42415 2.77778
64 2DFV NAD 0.0005473 0.42351 2.77778
65 3L9W AMP 0.0009068 0.42313 2.77778
66 1B8U OAA 0.001111 0.42116 2.77778
67 1B8U NAD 0.0001592 0.41663 2.77778
68 1LLU NAD 0.00241 0.4109 2.77778
69 1H2B NAJ 0.003064 0.40568 2.77778
70 3L9W GSH 0.002584 0.40167 2.77778
71 3CTY FAD 0.007974 0.40094 2.77778
72 4TQG NDP 0.00000003015 0.58515 2.78638
73 2DC1 NAD 0.0005659 0.42312 2.9661
74 3A4V NAD 0.0000006102 0.55227 3.125
75 3A4V PYR 0.0000006102 0.50214 3.125
76 1GV0 NAD 0.0001399 0.45224 3.125
77 2VHW NAI 0.000536 0.43852 3.125
78 1H9A NAP 0.001473 0.41911 3.125
79 1NVM NAD 0.001425 0.4157 3.125
80 2C7G FAD 0.007038 0.41115 3.125
81 5MPT SAH 0.009232 0.41032 3.125
82 5THY SAH 0.007848 0.40718 3.125
83 2C7G ODP 0.008914 0.4062 3.125
84 4DFU QUE 0.03154 0.40548 3.125
85 1MV8 NAD 0.001499 0.40457 3.125
86 1R37 NAD 0.004417 0.4008 3.125
87 1J5P NAD 0.0006092 0.42216 3.16206
88 1I2B NAD 0.0000006901 0.57409 3.21782
89 1I2B USQ 0.003343 0.45272 3.21782
90 1I2B UPG 0.003343 0.45272 3.21782
91 4CNK FAD 0.00148 0.42378 3.32481
92 1CER NAD 0.0007077 0.4349 3.47222
93 5BUK FAD 0.001522 0.4296 3.47222
94 1E1M NAP 0.003398 0.42256 3.47222
95 1E1M FAD 0.003398 0.42256 3.47222
96 1PL6 572 0.001134 0.42084 3.47222
97 1PL6 NAD 0.0001511 0.41877 3.47222
98 1REO FAD 0.004117 0.40751 3.47222
99 1RSG FAD 0.006615 0.40235 3.47222
100 1YY5 FAD 0.00737 0.4023 3.47222
101 3ICR FAD 0.005409 0.40077 3.47222
102 3ICS FAD 0.005794 0.40066 3.47222
103 1R6D NAD 0.0000008375 0.56949 3.81944
104 1R6D DAU 0.000001908 0.55378 3.81944
105 1BXK NAD 0.0000003198 0.5472 3.81944
106 5LD5 NAD 0.001254 0.43471 3.81944
107 1LTH NAD 0.0001708 0.43118 3.81944
108 4AP3 NAP 0.003674 0.42565 3.81944
109 4RQU NAD 0.0007298 0.42197 3.81944
110 1V59 FAD 0.003942 0.41405 3.81944
111 1GR0 NAD 0.002327 0.41149 3.81944
112 2HQM FAD 0.004875 0.4076 3.81944
113 4MIG G3F 0.007159 0.40621 3.81944
114 2PT9 2MH 0.003414 0.4051 3.81944
115 5FA5 MTA 0.01985 0.40139 3.81944
116 2I7C AAT 0.003401 0.40395 3.88693
117 1E6E FAD 0.00179 0.41827 3.90625
118 2VDV SAM 0.02114 0.4034 4.06504
119 2FR1 NDP 0.00000009768 0.57524 4.16667
120 1N7G NDP 0.000006417 0.54699 4.16667
121 1N7G GDR 0.000007546 0.53274 4.16667
122 5MSO NAP 0.000000447 0.5313 4.16667
123 3VPH NAD 0.0001173 0.45976 4.16667
124 5KKA 6V0 0.0001535 0.45382 4.16667
125 3VPH OXM 0.0002421 0.45053 4.16667
126 3T31 FAD 0.002691 0.42749 4.16667
127 3T31 DCQ 0.002934 0.42749 4.16667
128 3KB6 NAD 0.0007984 0.41737 4.16667
129 3SQP FAD 0.03823 0.41347 4.16667
130 1GET NAP 0.0104 0.4113 4.16667
131 1ZMD FAD 0.004223 0.41102 4.16667
132 2RAB FAD 0.005235 0.40823 4.16667
133 2RAB NAD 0.01152 0.40823 4.16667
134 5U5G NAP 0.001729 0.40791 4.16667
135 1SC6 NAD 0.002982 0.40487 4.16667
136 1GET FAD 0.01639 0.40179 4.16667
137 4M52 FAD 0.007211 0.40086 4.16667
138 3QVP FAD 0.00768 0.40069 4.16667
139 4PIV NDP 0.000000139 0.56735 4.39394
140 2C5A NAD 0.0000003783 0.58354 4.51389
141 2GZ3 NAP 0.0007379 0.446 4.51389
142 3ABI NAD 0.0002234 0.44459 4.51389
143 2C5A GDC 0.0000003783 0.43684 4.51389
144 1LDM NAD 0.0007126 0.42564 4.51389
145 1SAY PYR 0.001161 0.42307 4.51389
146 4L8V NAP 0.0008591 0.42258 4.51389
147 2BRY FAD 0.001397 0.41871 4.51389
148 3X01 AMP 0.03002 0.41257 4.51389
149 1WDK NAD 0.0004603 0.41213 4.51389
150 1MO9 FAD 0.01345 0.41151 4.51389
151 4TXI FAD 0.001246 0.40877 4.51389
152 1MO9 KPC 0.02049 0.40412 4.51389
153 1JNR FAD 0.01194 0.4116 4.66667
154 4PVD NDP 0.00000009106 0.55537 4.86111
155 1J0X NAD 0.0008517 0.43861 4.86111
156 3V1Y NAD 0.0003274 0.42896 4.86111
157 3LZW FAD 0.00113 0.42835 4.86111
158 3LZW NAP 0.002917 0.42835 4.86111
159 3NJ4 AFX 0.01099 0.428 4.86111
160 3NJ4 NAD 0.01115 0.42772 4.86111
161 1HKU NAD 0.0007446 0.42058 4.86111
162 3GD4 NAD 0.01426 0.40831 4.86111
163 3GD4 FAD 0.009315 0.40755 4.86111
164 1MUU NAD 0.001407 0.40557 4.86111
165 2V3A FAD 0.004648 0.4044 4.86111
166 1ZK7 FAD 0.008589 0.40052 4.86111
167 4BV6 FAD 0.007068 0.40026 4.86111
168 3RFV NAI 0.0000006745 0.53129 4.86891
169 3RFV 15L 0.00001233 0.47947 4.86891
170 1H82 FAD 0.008138 0.40927 4.87288
171 1H82 GZZ 0.009524 0.40917 4.87288
172 4PLG NAI 0.0001493 0.4613 5.20833
173 2B4R NAD 0.000629 0.42914 5.20833
174 5JJR SAH 0.005262 0.42138 5.20833
175 2B4R AES 0.001685 0.41157 5.20833
176 1YQZ FAD 0.007742 0.41156 5.20833
177 5JCA FAD 0.005986 0.40407 5.20833
178 3LAD FAD 0.006484 0.40269 5.20833
179 5IN4 6CK 0.00007304 0.53865 5.21978
180 5IN4 NAP 0.00007444 0.53865 5.21978
181 5IN4 GDP 0.00008043 0.53595 5.21978
182 2YG3 FAD 0.004018 0.40895 5.29801
183 5L95 AMP 0.0006535 0.45812 5.37634
184 3KO8 NAD 0.00000001742 0.60367 5.55556
185 1UDB NAD 0.0000002212 0.59049 5.55556
186 5JAQ NAI 0.0001389 0.46508 5.55556
187 1GUZ NAD 0.0001802 0.44459 5.55556
188 1C1X NAD 0.001402 0.42314 5.55556
189 1BW9 NAD 0.003148 0.42114 5.55556
190 2I3G NAP 0.001312 0.41707 5.55556
191 4W6Z 8ID 0.002423 0.41319 5.55556
192 3G5S FAD 0.002854 0.41156 5.55556
193 2IVD FAD 0.002839 0.41053 5.55556
194 5U8U FAD 0.01176 0.40724 5.55556
195 1X7D ORN 0.003894 0.40632 5.55556
196 1X7D NAD 0.002123 0.40476 5.55556
197 4CJX NAP 0.001834 0.4215 5.64263
198 1LSS NAD 0.0007048 0.40173 5.71429
199 1XHC FAD 0.003628 0.4064 5.72207
200 2BKA NDP 0.000007391 0.49605 5.78512
201 4HXY NDP 0.00000002868 0.59326 5.90278
202 2C29 NAP 0.0000001198 0.5913 5.90278
203 2C29 DQH 0.0000004271 0.56942 5.90278
204 1RKX NAD 0.000000249 0.54856 5.90278
205 2V6G NAP 0.000007929 0.50095 5.90278
206 2CVQ NDP 0.0001312 0.44956 5.90278
207 1RM0 NAI 0.001135 0.43565 5.90278
208 1YKJ FAD 0.0027 0.43261 5.90278
209 2QRK AMP 0.00162 0.42226 5.90278
210 1RM0 D6P 0.002942 0.4218 5.90278
211 3H9E NAD 0.0009679 0.41162 5.90278
212 2RGJ FAD 0.003045 0.40578 5.90278
213 1V8B NAD 0.004222 0.40385 5.90278
214 1WP4 NDP 0.001864 0.40352 5.90278
215 4FWE FAD 0.007203 0.4018 5.90452
216 3G2O SAM 0.005482 0.42058 6.02007
217 1SB8 UD2 0.0000002123 0.59249 6.25
218 1SB8 NAD 0.000000294 0.58153 6.25
219 3LU1 NAD 0.00000007326 0.57568 6.25
220 1PZG A3D 0.0002283 0.45414 6.25
221 4ZGS NAD 0.0002694 0.42329 6.25
222 2DKH FAD 0.001576 0.4167 6.25
223 2DKH 3HB 0.003206 0.41176 6.25
224 3OND NAD 0.005065 0.41144 6.25
225 3OND ADN 0.005065 0.41144 6.25
226 1Q0H NDP 0.00538 0.41039 6.25
227 1Q0H FOM 0.004868 0.41039 6.25
228 2X3N FAD 0.003121 0.41006 6.25
229 5G3U FDA 0.003836 0.40766 6.25
230 3OJO NAD 0.0007704 0.40398 6.25
231 4D04 NAP 0.01346 0.40355 6.25
232 4IV9 FAD 0.005759 0.4028 6.25
233 4WOE 3S5 0.04382 0.40067 6.25
234 1D4D FAD 0.007805 0.40041 6.25
235 2NU8 COA 0.001844 0.4 6.25
236 5CAE COA 0.001077 0.43408 6.38978
237 4GUS FAD 0.00758 0.40182 6.45161
238 4GUT FAD 0.0087 0.40114 6.45161
239 3AB1 FAD 0.001108 0.43092 6.59722
240 1EZ4 NAD 0.0005344 0.41969 6.59722
241 1GTE FAD 0.008839 0.40985 6.59722
242 3AXB FAD 0.004183 0.40512 6.59722
243 3AXB PRO 0.005883 0.40437 6.59722
244 4RDH AMP 0.0208 0.40042 6.59722
245 5T9F TYR 0.001318 0.42459 6.64207
246 5T9F NAP 0.001785 0.41832 6.64207
247 3HVJ 705 0.002796 0.41191 6.78733
248 4ZRN NAD 0.00000001591 0.56737 6.94444
249 1RPN NDP 0.000001238 0.4935 6.94444
250 2PK3 A2R 0.000004914 0.46726 6.94444
251 4ZRN UPG 0.0000001716 0.45927 6.94444
252 1T26 NAI 0.0004184 0.44976 6.94444
253 2A92 NAI 0.0002731 0.44432 6.94444
254 3UOY NAP 0.00346 0.43079 6.94444
255 5M67 NAD 0.004817 0.41316 6.94444
256 5M67 3D1 0.005129 0.41206 6.94444
257 5M67 ADE 0.005141 0.41202 6.94444
258 3TWO NDP 0.004016 0.40356 6.94444
259 2FZW NAD 0.006996 0.4023 6.94444
260 1U3U BNF 0.006947 0.4015 6.94444
261 2DT5 NAD 0.0002787 0.43751 7.109
262 5DA3 58V 0.03019 0.40272 7.16981
263 2DBZ NAP 0.0007641 0.42143 7.18563
264 1UXG NAD 0.0001226 0.46593 7.29167
265 1LDN NAD 0.0002401 0.44495 7.29167
266 2HJR APR 0.00005643 0.44279 7.29167
267 3WE0 FAD 0.005112 0.40772 7.29167
268 4JNA FAD 0.005187 0.40653 7.29167
269 4B7X NAP 0.003989 0.4025 7.29167
270 3S5W FAD 0.003646 0.40026 7.29167
271 2CUL FAD 0.003651 0.40515 7.32759
272 4J4H NAI 0.003112 0.41906 7.33591
273 4J4H 1J1 0.003112 0.41906 7.33591
274 4JK3 NAD 0.0008306 0.41381 7.33591
275 4J1Q NDP 0.00000008127 0.56429 7.63889
276 4EUE NAI 0.00001164 0.49638 7.63889
277 1EBF NAD 0.001067 0.40521 7.63889
278 4NEC SAH 0.02202 0.40254 7.95455
279 3MJE NDP 0.00000001325 0.60362 7.98611
280 4U7W NDP 0.00000001197 0.59346 7.98611
281 1D7O NAD 0.0000009693 0.54617 7.98611
282 3BAZ NAP 0.001264 0.42802 7.98611
283 4XUC SAM 0.001974 0.41423 8.25688
284 4XUC 43G 0.001974 0.41423 8.25688
285 3KLJ FAD 0.001207 0.42113 8.31169
286 1Z45 NAD 0.00000007183 0.576 8.33333
287 1GY8 NAD 0.0000001405 0.56717 8.33333
288 1EQ2 NAP 0.000001061 0.532 8.33333
289 1U8X NAD 0.0009107 0.43056 8.33333
290 4NTC FAD 0.006366 0.40206 8.33333
291 1SOW NAD 0.0001722 0.45193 8.53659
292 1V35 NAI 0.000007878 0.51658 8.68056
293 2PV7 NAD 0.000354 0.43026 8.68056
294 1RP0 AHZ 0.00371 0.40126 8.68056
295 1D1T NAD 0.003943 0.40025 8.68056
296 1EK6 UPG 0.0000007192 0.57452 9.02778
297 3OA2 NAD 0.0004778 0.43522 9.02778
298 1EK6 NAI 0.0000007225 0.42908 9.02778
299 4CJN QNZ 0.03222 0.40922 9.02778
300 3B1J NAD 0.001917 0.40945 9.14454
301 5MDH NAD 0.00005225 0.46003 9.375
302 4MDH NAD 0.0001109 0.44859 9.375
303 4GKV NAD 0.0006333 0.43316 9.375
304 1E5Q NDP 0.0005525 0.42682 9.375
305 2GN4 UD1 0.000001054 0.60167 9.72222
306 2GN4 NDP 0.0000009663 0.60133 9.72222
307 3CIF NAD 0.0003138 0.43593 9.72222
308 3CIF G3H 0.002628 0.41066 9.72222
309 3ORF NAD 0.0000005538 0.538 9.96016
310 2GAG NAD 0.003989 0.40592 10
311 5J60 FAD 0.003555 0.41104 10.0694
312 1A5Z NAD 0.00006166 0.43858 10.3448
313 3AD8 NAD 0.003396 0.40519 10.3448
314 4R1S NAP 0.00000003061 0.57252 10.7639
315 4K28 NAD 0.002451 0.41641 10.7639
316 2Q1S NAI 0.0000004661 0.56791 11.1111
317 3GFB NAD 0.0005291 0.43666 11.1111
318 5UAV NDP 0.002233 0.41456 11.1111
319 5UAV TFB 0.002233 0.41456 11.1111
320 5F8F SFG 0.01695 0.40465 11.1111
321 2R4J 13P 0.009681 0.40325 11.1111
322 2R4J FAD 0.009681 0.40325 11.1111
323 5GT9 NAP 0.000000001622 0.64043 11.4068
324 1Y1P NMN AMP PO4 0.000001786 0.55366 11.8056
325 2PZM NAD 0.000004457 0.52904 11.8056
326 2PZM UDP 0.000004457 0.52904 11.8056
327 3A06 FOM 0.001175 0.42534 11.8056
328 3A06 NDP 0.00103 0.42506 11.8056
329 4E5N NAD 0.002108 0.40927 11.8056
330 3WMX NAD 0.000001612 0.51115 12.1528
331 2EXX NAP 0.0002347 0.44969 12.1528
332 4K5S PM0 0.002389 0.42545 12.1528
333 4K5S FAD 0.0009302 0.42545 12.1528
334 3AYI HCI 0.008317 0.4067 12.1528
335 3AYI FAD 0.008773 0.405 12.1528
336 1C3V NDP 0.002676 0.40535 12.2449
337 1OC2 NAD 0.000001892 0.55733 12.3563
338 1OC2 TDX 0.000001892 0.41936 12.3563
339 2Q1W NAD 0.0000003486 0.55425 12.5
340 2GSD NAD 0.001818 0.41683 12.5
341 4JDR FAD 0.001896 0.42281 12.8472
342 4EIP FAD 0.006273 0.4051 12.8472
343 4EIP K2C 0.007339 0.40411 12.8472
344 2X6T NAP 0.0000004424 0.5463 13.1944
345 5DN9 NAD 0.000887 0.42624 13.1944
346 1E7S NAP 0.0000002121 0.56244 13.5417
347 2Y6Q FAD 0.000858 0.42544 13.5417
348 2Y6Q I7T 0.002434 0.42334 13.5417
349 2NAD NAD 0.002447 0.41185 13.5417
350 1DLJ UGA 0.005568 0.41145 13.5417
351 1DLJ NAI 0.005568 0.41145 13.5417
352 1WMA AB3 0.000001231 0.5512 13.8889
353 1WMA NDP 0.000001231 0.45908 13.8889
354 1DSS NAD 0.0002564 0.42915 13.8889
355 2VYN NAD 0.001734 0.40838 13.8889
356 2HMT NAI 0.0006731 0.40648 13.8889
357 1HDR NAD 0.0000729 0.48648 14.3443
358 3O26 NDP 0.00000003478 0.58785 14.9306
359 3CH6 311 0.00000001748 0.64688 15.035
360 3CH6 NAP 0.00000001748 0.64688 15.035
361 4K26 NDP 0.000000003335 0.62859 15.2174
362 4K26 SFF 0.00000001241 0.62335 15.2174
363 5L4S NAP 0.0000002167 0.57141 15.2778
364 5L4S 6KX 0.0000002167 0.57141 15.2778
365 5L53 NAP 0.0000001032 0.52996 15.2778
366 1VL0 NAI 0.000001044 0.51389 15.2778
367 3QV1 NAD 0.00083 0.41093 15.8537
368 2V3B FAD 0.004922 0.40237 16.3636
369 4O1M NAD 0.000005431 0.50533 17.0139
370 2F5Z FAD 0.005608 0.40612 17.1875
371 1GZ6 NAI 0.00000008272 0.56567 17.7083
372 5L4L NAP 0.00000006605 0.55122 17.7083
373 5L4L 7OX 0.000003311 0.52547 17.7083
374 1SNY NAP 0.000004113 0.49776 17.9775
375 4J36 FAD 0.001141 0.42206 18.75
376 4J36 1HR 0.002759 0.41836 18.75
377 1HDO NAP 0.00001804 0.49239 19.4175
378 3GGO ENO 0.0007641 0.43835 19.4444
379 3GGO NAI 0.0007641 0.43835 19.4444
380 1FK8 NAD 0.0000000008558 0.62291 19.4553
381 2DKN NAI 0.000000000152 0.66955 20.7843
382 1XSE NDP 0.00000000068 0.67464 21.6949
383 2Q46 NAP 0.00000003507 0.58253 25.6917
384 1A27 NAP 0.000002657 0.51701 26.7361
385 3HB5 NAP 0.00000002371 0.48432 26.7361
386 4YAG NAI 0.00000001606 0.62422 27.4306
387 1N5D NDP 0.0000001927 0.56198 27.7778
388 4Q9N NAI 0.000002254 0.5216 28.1879
389 1ZBQ NAD 0.00000002021 0.60123 29.5139
390 4J7U YTZ 0.0000004914 0.56553 29.8611
391 4J7U NAP 0.0000004914 0.56553 29.8611
392 3RJ5 NAD 0.0000002222 0.5727 31.4961
393 2BD0 NAP 0.000000002174 0.63801 31.9672
394 1OAA OAA 0.00000002275 0.6199 32.0463
395 3TN7 NJP 0.00000001264 0.60672 35.0195
396 2GDZ NAD 0.000000001181 0.64313 35.9551
397 1Z6Z NAP 0.0000002938 0.55299 36.5248
398 1W8D NAP 0.000000001258 0.60908 37.7483
399 1W73 NAP 0.000000001755 0.60422 37.7483
400 4FC7 NAP 0.0000000908 0.5945 38.6282
401 4FC7 COA 0.0000000908 0.5945 38.6282
402 4D42 NAP 0.0000008866 0.56484 39.0071
403 4D42 W0I 0.0000008866 0.56484 39.0071
404 1W6U NAP 0.000000001882 0.60201 39.0728
405 2BGM NAJ 0.00000001716 0.58447 39.2086
406 2PD4 DCN 0.000004959 0.51552 39.6364
407 2PD4 NAD 0.000005558 0.51361 39.6364
408 3ZV6 NAD 0.00000005618 0.60111 39.8577
409 3ZV6 4HB 0.00000006179 0.60111 39.8577
410 3V1U NAD 0.0000000004418 0.63074 39.9306
411 4OSP NAP 0.00000000005822 0.68531 40.3042
412 3OIG NAD 0.000001578 0.51738 40.6015
413 4O0L NDP 0.0000000004721 0.66069 40.7273
414 3GEG NAD 0.0000000006133 0.64101 41.2955
415 1BDB NAD 0.0000001602 0.54123 41.5162
416 1JA9 NDP 0.0000000003138 0.66993 41.6058
417 3WXB NDP 0.00000004605 0.57491 41.9355
418 1U7T TDT 0.000000002118 0.65716 42.1456
419 1E3W NAD 0.000000003516 0.6253 42.1456
420 1U7T NAD 0.00000000419 0.61042 42.1456
421 3RKR NAP 0.000002823 0.42794 42.3664
422 1E6W NAD 0.000000001602 0.63815 42.6923
423 1QG6 NAD 0.000003289 0.53427 42.9119
424 1QG6 TCL 0.000003289 0.53427 42.9119
425 1IY8 NAD 0.000000002173 0.63562 43.0712
426 4OHU NAD 0.000005185 0.40677 43.2526
427 4OHU 2TK 0.000005185 0.40677 43.2526
428 5CG1 NAD BBN 0.000003279 0.41061 43.4028
429 1NFQ NAI 0.0000000006394 0.65819 43.4615
430 2Q2V NAD 0.0000000004602 0.66605 43.5294
431 2WYV NAD 0.00001031 0.49484 43.6782
432 2JAH NDP 0.0000000176 0.60128 43.7247
433 4KWI NAP 0.00000000002738 0.72937 43.7262
434 4KWI 1TJ 0.00000000003102 0.72937 43.7262
435 4ITU NAI 0.000000001288 0.649 43.8662
436 4ITU 1HS 0.00000000379 0.649 43.8662
437 5ITV NAI 0.0000000002015 0.67467 43.9216
438 3OJF NDP 0.00000217 0.52933 43.9689
439 3OJF IMJ 0.000003996 0.52819 43.9689
440 2JAP NDP 0.000000005422 0.6091 44.1296
441 1UZN NAP 0.000001728 0.45616 44.1296
442 1G0N PHH 0.0000000001027 0.70891 44.1696
443 1G0N NDP 0.00000000008503 0.70578 44.1696
444 1X1T NAD 0.000000000531 0.66368 44.2308
445 3ICC NAP 0.000000000005219 0.73751 44.3137
446 3VZS NAP 0.00000001666 0.62689 44.358
447 3VZS CAA 0.00000006706 0.42714 44.358
448 3QWI CUE 0.0000000002482 0.69382 44.4444
449 3QWI NAP 0.00000000007376 0.69382 44.4444
450 3A28 NAD 0.000000001488 0.63935 44.5736
451 4FN4 NAD 0.0000000008165 0.64916 44.8819
452 1AE1 NAP 0.000000001088 0.6518 45.0549
453 2ZAT NAP 0.00000004073 0.58527 45.3846
454 5EPO NAP 0.0000002251 0.55734 45.4198
455 4ZA2 NAD 0.000000002968 0.62202 45.4545
456 1XG5 NAP 0.00000000339 0.62832 45.5197
457 2DTX BMA 0.000000003494 0.64487 45.8333
458 2RH4 EMO 0.000000003683 0.65463 45.8484
459 3AFN NAP 0.0000000005004 0.66466 46.124
460 1ZEM NAD 0.000000001168 0.6233 46.1832
461 3NUG NAD 0.0000000003519 0.66552 46.5587
462 5T2U NAP 0.0000000004671 0.6658 46.7742
463 1VL8 NAP 0.00000000109 0.61686 46.8165
464 3O03 NAP 0.0000000003924 0.64066 46.875
465 2EWM NAD 0.000000001518 0.64151 46.988
466 3AY6 NAI 0.000000004994 0.63493 47.2119
467 3AY6 BGC 0.00000002133 0.63019 47.2119
468 1O5I NAD 0.000001977 0.47725 47.3896
469 1ZK4 NAP 0.00000001122 0.61933 47.4104
470 1H5Q NAP 0.0000000001133 0.68412 47.5472
471 2CFC NAD 0.0000000005868 0.64777 47.6
472 2WSB NAD 0.00000000796 0.63273 47.6378
473 2AE2 NAP 0.000000001016 0.6678 47.6923
474 2AE2 PTO 0.000000001016 0.56602 47.6923
475 1XKQ NDP 0.000000002797 0.63614 47.8571
476 2B4Q NAP 0.000000006629 0.61494 48.1884
477 1PR9 NAP 0.000000001421 0.64736 48.3607
478 3D3W NAP 0.00000000438 0.62871 48.3607
479 3U4C NDP 0.0000003114 0.54724 48.3986
480 4NBW NAD 0.000000007837 0.60062 48.6381
481 4QED NAP 0.00000000704 0.61396 48.7903
482 3OID NDP 0.00000000002438 0.71473 48.8372
483 4NBT NAD 0.000000001044 0.63855 49.1667
484 2AG5 NAD 0.0000001605 0.56286 49.187
485 1GEE NAD 0.000000002408 0.63148 49.4253
486 4NBU NAI 0.0000000004821 0.66035 50
Pocket No.: 6; Query (leader) PDB : 3JQF; 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: 3jqf.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3JQF; Ligand: AX2; 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: 3jqf.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3JQF; 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: 3jqf.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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