Receptor
PDB id Resolution Class Description Source Keywords
4CM8 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DTT B:1271;
A:1272;
Invalid;
Invalid;
none;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
ACT A:1271;
C:1271;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
IZ9 C:1270;
D:1270;
A:1270;
B:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.35 uM
290.323 C16 H14 N6 Cc1cc...
NAP C:1269;
B:1269;
D:1269;
A:1269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
GOL C:1272;
D:1271;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CM8 1.9 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND INHIBITOR TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE PTR1 SHORT-CHAIN DEHYDROGENASE/REDUCTASE
Ref.: STRUCTURE-BASED DESIGN AND SYNTHESIS OF ANTIPARASIT PYRROLOPYRIMIDINES TARGETING PTERIDINE REDUCTASE 1. J.MED.CHEM. V. 57 6479 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CM8 Ki = 0.35 uM IZ9 C16 H14 N6 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 4CM8 Ki = 0.35 uM IZ9 C16 H14 N6 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 4CM8 Ki = 0.35 uM IZ9 C16 H14 N6 Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IZ9; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IZ9 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 : 4CM8; Ligand: IZ9; 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: 4cm8.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CM8; Ligand: IZ9; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 4cm8.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QPB TPP 0.01836 0.40612 1.73611
2 4PIV 2W4 0.004236 0.42334 4.39394
3 1QX4 FAD 0.03502 0.40034 5.83942
4 2VGD XYP XYP 0.01302 0.40242 11.4679
5 3CH6 311 0.04032 0.41645 15.035
6 3CH6 NAP 0.04032 0.41645 15.035
7 1XSE NDP 0.004134 0.45357 21.6949
8 4FC7 NAP 0.03383 0.40853 38.6282
9 4FC7 COA 0.03383 0.40853 38.6282
10 4OSP 2V4 0.002556 0.40981 40.3042
11 3AI3 SOL 0.003944 0.4012 44.4867
12 3NUG NAD 0.02888 0.40131 46.5587
13 2AE2 NAP 0.02494 0.41365 46.9231
14 2AE2 PTO 0.02494 0.41365 46.9231
15 2WSB NAD 0.02682 0.41202 47.6378
Pocket No.: 3; Query (leader) PDB : 4CM8; 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: 4cm8.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CM8; Ligand: NAP; Similar sites found: 422
This union binding pocket(no: 4) in the query (biounit: 4cm8.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.005748 0.45102 1.04167
2 2WPB ZZI 0.01717 0.4224 1.04167
3 4XUC 43G 0.00238 0.41373 1.37615
4 4XUC SAM 0.00238 0.41373 1.37615
5 5E8J SAH 0.01253 0.41316 1.38889
6 3HAD NAD 0.01091 0.40101 1.73611
7 2G5C NAD 0.001013 0.42274 1.77936
8 5F5N NAD 0.00009668 0.45374 2.08333
9 5JE8 NAD 0.001042 0.42993 2.08333
10 3E1T FAD 0.001661 0.42981 2.08333
11 1HYH NAD 0.0003801 0.42822 2.08333
12 2O4C NAD 0.0008597 0.4269 2.08333
13 3WQQ IB3 0.001997 0.42458 2.08333
14 3WQQ NDP 0.001997 0.42458 2.08333
15 3I6I NDP 0.001711 0.42404 2.08333
16 4XB2 HSE 0.001316 0.42115 2.08333
17 4XB2 NDP 0.0003801 0.42027 2.08333
18 3CMC NAD 0.007722 0.41782 2.08333
19 2CDU FAD 0.002638 0.41434 2.08333
20 4KP7 NAP 0.005901 0.41113 2.08333
21 4KP7 1UQ 0.005609 0.4085 2.08333
22 3WLE NAD 0.005791 0.40091 2.08333
23 3B1F NAD 0.01055 0.40081 2.08333
24 3A4T SFG 0.007789 0.40305 2.18978
25 5I39 FAD 0.006039 0.40232 2.20588
26 3HVJ 705 0.003461 0.41082 2.26244
27 2YY7 NAD 0.000001712 0.53073 2.43056
28 1U1I NAD 0.0006164 0.4366 2.43056
29 2Q7V FAD 0.002494 0.42072 2.43056
30 5EZ7 FAD 0.003517 0.41269 2.43056
31 1GPE FAD 0.005115 0.41193 2.43056
32 1O6Z NAD 0.0008248 0.41103 2.43056
33 3CGD COA 0.01673 0.40899 2.43056
34 3CGD FAD 0.01673 0.40899 2.43056
35 3CGD NAD 0.01673 0.40899 2.43056
36 1PN0 FAD 0.008057 0.4056 2.43056
37 1PN0 IPH 0.008435 0.4056 2.43056
38 5CAE SIN 0.003857 0.40434 2.43056
39 3GMB FAD 0.004344 0.40353 2.43056
40 1GQ2 NAP 0.003256 0.40194 2.43056
41 2VVM FAD 0.00719 0.40131 2.43056
42 2F1K NAP 0.0003258 0.43312 2.50896
43 4GLL NAD 0.0000001461 0.57388 2.77778
44 1KEW NAD 0.000007974 0.53163 2.77778
45 1KEW TYD 0.000007813 0.53087 2.77778
46 1UWK NAD 0.001409 0.43466 2.77778
47 1UWK URO 0.001409 0.43466 2.77778
48 4OPC FDA 0.007469 0.4316 2.77778
49 4OPC PGT 0.00872 0.4316 2.77778
50 3L9W AMP 0.0007647 0.42886 2.77778
51 2DFV NAD 0.0005739 0.42736 2.77778
52 5H81 NAP 0.002704 0.42257 2.77778
53 1LLU NAD 0.002615 0.41213 2.77778
54 1F8G NAD 0.004974 0.41133 2.77778
55 3L9W GSH 0.002737 0.40482 2.77778
56 2Z3Y F2N 0.007718 0.4029 2.77778
57 1UP7 NAD 0.001787 0.40236 2.77778
58 3CTY FAD 0.009235 0.40063 2.77778
59 4TQG NDP 0.00000005083 0.58495 2.78638
60 2DC1 NAD 0.0008088 0.42248 2.9661
61 3A4V NAD 0.0000007851 0.49415 3.125
62 3A4V PYR 0.0000007851 0.49415 3.125
63 2VHW NAI 0.0007829 0.43508 3.125
64 1NVM NAD 0.002027 0.41257 3.125
65 1MV8 NAD 0.001875 0.4051 3.125
66 5EOW FAD 0.005118 0.40075 3.125
67 1I2B USQ 0.005287 0.44617 3.21782
68 1I2B UPG 0.005287 0.44617 3.21782
69 1I2B NAD 0.005287 0.44617 3.21782
70 4NYT PC 0.005391 0.40739 3.22581
71 1SW1 PBE 0.02818 0.41204 3.27273
72 4CNK FAD 0.001605 0.42514 3.32481
73 1CER NAD 0.0008312 0.43065 3.47222
74 5BUK FAD 0.001797 0.42942 3.47222
75 5BVA FAD 0.002008 0.42747 3.47222
76 1PL6 572 0.001142 0.42354 3.47222
77 1PL6 NAD 0.0002001 0.41952 3.47222
78 1E1M FAD 0.004672 0.41935 3.47222
79 1E1M NAP 0.004672 0.41935 3.47222
80 1RSG FAD 0.006945 0.40383 3.47222
81 3ICS FAD 0.005611 0.40359 3.47222
82 1YY5 FAD 0.008123 0.40289 3.47222
83 3ICR FAD 0.005601 0.40256 3.47222
84 4Z4P SAH 0.01344 0.40817 3.61446
85 1BXK NAD 0.0000006553 0.54268 3.81944
86 4RQU NAD 0.0009537 0.42226 3.81944
87 1R6D NAD 0.02138 0.41774 3.81944
88 1R6D DAU 0.02286 0.4157 3.81944
89 1V59 FAD 0.004472 0.4143 3.81944
90 2HQM FAD 0.005953 0.40652 3.81944
91 4MIG G3F 0.008532 0.4054 3.81944
92 5JCM ISD 0.01887 0.40066 3.81944
93 5JCM NAD 0.01887 0.40066 3.81944
94 5JCM FAD 0.01826 0.40066 3.81944
95 4ZCC NAI 0.01222 0.40053 3.81944
96 4ZCC FAD 0.01171 0.40053 3.81944
97 1E6E FAD 0.002782 0.41344 3.90625
98 1P77 ATR 0.01183 0.43101 4.04412
99 1N7G NDP 0.000008284 0.54649 4.16667
100 2FR1 NDP 0.0000001922 0.5411 4.16667
101 5MSO NAP 0.0000005615 0.53527 4.16667
102 1N7G GDR 0.00000941 0.53296 4.16667
103 3VPH NAD 0.0001224 0.46249 4.16667
104 3VPH OXM 0.000252 0.45309 4.16667
105 5KKA 6V0 0.000304 0.44574 4.16667
106 3KB6 NAD 0.0008283 0.42131 4.16667
107 1GET NAP 0.009739 0.41473 4.16667
108 5U5G NAP 0.001531 0.41443 4.16667
109 3SQP FAD 0.043 0.41287 4.16667
110 1SC6 NAD 0.002222 0.41236 4.16667
111 1ZMD FAD 0.005427 0.40908 4.16667
112 2RAB NAD 0.01303 0.40813 4.16667
113 2RAB FAD 0.006033 0.40813 4.16667
114 5A04 BGC 0.01263 0.40621 4.16667
115 5A04 NDP 0.0105 0.40621 4.16667
116 2FZW NAD 0.008078 0.4021 4.16667
117 1TE2 PGA 0.04402 0.40131 4.16667
118 1GET FAD 0.01895 0.40117 4.16667
119 4M52 FAD 0.008634 0.40002 4.16667
120 4PIV NDP 0.00000009512 0.57898 4.39394
121 3ABI NAD 0.0002549 0.44567 4.51389
122 2GZ3 NAP 0.001572 0.4355 4.51389
123 2C5A GDC 0.0000002978 0.43521 4.51389
124 2C5A NAD 0.0000002978 0.43521 4.51389
125 4L8V NAP 0.0007884 0.4269 4.51389
126 3NKS FAD 0.002575 0.41589 4.51389
127 4TXI FAD 0.001829 0.41563 4.51389
128 2BRY FAD 0.002218 0.41368 4.51389
129 1MO9 FAD 0.01534 0.41115 4.51389
130 4RSL FAD 0.003238 0.41085 4.51389
131 3X01 AMP 0.03219 0.40959 4.51389
132 1WDK NAD 0.0008075 0.40863 4.51389
133 1JNR FAD 0.01228 0.41324 4.66667
134 4PVD NDP 0.0000001627 0.55447 4.86111
135 3V1Y NAD 0.0004119 0.44266 4.86111
136 1J0X NAD 0.001038 0.43805 4.86111
137 3NJ4 NAD 0.01229 0.428 4.86111
138 3NJ4 AFX 0.01264 0.42744 4.86111
139 3GD4 NAD 0.01514 0.40931 4.86111
140 3GD4 FAD 0.009955 0.40858 4.86111
141 1MUU NAD 0.004794 0.40331 4.86111
142 2V3A FAD 0.005747 0.40317 4.86111
143 2JB2 FAD 0.00686 0.40114 4.86111
144 2JB2 PHE 0.007262 0.40114 4.86111
145 4BV6 FAD 0.007714 0.40105 4.86111
146 3RFV NAI 0.002905 0.43172 4.86891
147 3RFV 15L 0.008205 0.4114 4.86891
148 1H82 FAD 0.00942 0.40818 4.87288
149 1H82 GZZ 0.01283 0.40592 4.87288
150 1WMA NDP 0.00000195 0.54785 5.07246
151 1WMA AB3 0.00000195 0.54785 5.07246
152 2B4R NAD 0.0007138 0.43001 5.20833
153 5JJR SAH 0.00714 0.41407 5.20833
154 2B4R AES 0.001873 0.41251 5.20833
155 1YQZ FAD 0.009685 0.40976 5.20833
156 5JCA NDP 0.01332 0.40523 5.20833
157 4BG4 ARG 0.03553 0.40511 5.20833
158 3LAD FAD 0.006702 0.40445 5.20833
159 5JCA FAD 0.007433 0.40264 5.20833
160 5IN4 6CK 0.0001001 0.53582 5.21978
161 5IN4 NAP 0.000102 0.53582 5.21978
162 5IN4 GDP 0.0001113 0.53292 5.21978
163 5L95 AMP 0.0006026 0.40212 5.37634
164 5JAQ NAI 0.0002541 0.45805 5.55556
165 1GUZ NAD 0.0002756 0.44279 5.55556
166 3G5S FAD 0.003291 0.41169 5.55556
167 5U8U FAD 0.01064 0.41127 5.55556
168 1X7D ORN 0.003675 0.4098 5.55556
169 1C1X NAD 0.001538 0.40743 5.55556
170 1X7D NAD 0.002487 0.4064 5.55556
171 2I3G NAP 0.001658 0.40544 5.55556
172 2IID FAD 0.01154 0.40378 5.55556
173 2IID PHE 0.01154 0.40378 5.55556
174 1LSS NAD 0.0009523 0.40146 5.71429
175 1XHC FAD 0.003918 0.40759 5.72207
176 2BKA NDP 0.013 0.40568 5.78512
177 4XQC NAD 0.002474 0.42284 5.89474
178 4XQC 13D 0.002884 0.42111 5.89474
179 4HXY NDP 0.00000005291 0.58877 5.90278
180 2C29 NAP 0.000000223 0.58577 5.90278
181 2C29 DQH 0.0000006419 0.56728 5.90278
182 1RKX NAD 0.0000002704 0.56154 5.90278
183 2V6G NAP 0.000006967 0.5073 5.90278
184 2CVQ NDP 0.0004442 0.4349 5.90278
185 1YKJ FAD 0.002927 0.43371 5.90278
186 1YKJ PHB 0.002927 0.43371 5.90278
187 2QRK AMP 0.003601 0.41123 5.90278
188 1WP4 NDP 0.001791 0.40859 5.90278
189 1V8B NAD 0.004901 0.40376 5.90278
190 4FWE FAD 0.009087 0.40003 5.90452
191 2JHF NAD 0.03606 0.41054 6.14973
192 3LU1 NAD 0.0000001486 0.559 6.25
193 1PZG A3D 0.0002448 0.45621 6.25
194 1SB8 UD2 0.007182 0.43859 6.25
195 1SB8 NAD 0.009024 0.43093 6.25
196 4ZGS NAD 0.0002947 0.42665 6.25
197 3OND NAD 0.005711 0.41171 6.25
198 3OND ADN 0.005711 0.41171 6.25
199 5HSA FAS 0.004757 0.40948 6.25
200 5G3U FDA 0.004036 0.40926 6.25
201 4IV9 FAD 0.006328 0.40353 6.25
202 3OJO NAD 0.001134 0.40261 6.25
203 4D04 FAD 0.01694 0.40144 6.25
204 4D04 NAP 0.01694 0.40144 6.25
205 3AB1 FAD 0.001232 0.43191 6.59722
206 1EZ4 NAD 0.0005624 0.42369 6.59722
207 1OC2 NAD 0.00000362 0.40956 6.59722
208 1OC2 TDX 0.00000362 0.40956 6.59722
209 1JQ3 AAT 0.004467 0.40186 6.59722
210 5T9F TYR 0.001018 0.43181 6.64207
211 5T9F NAP 0.001319 0.42618 6.64207
212 4ZRN NAD 0.00000003742 0.54944 6.94444
213 1RPN NDP 0.0000017 0.48355 6.94444
214 2PK3 A2R 0.00001175 0.45988 6.94444
215 2A92 NAI 0.0002923 0.44639 6.94444
216 4ZRN UPG 0.0000004208 0.44551 6.94444
217 2HJR APR 0.00007346 0.44407 6.94444
218 3UOY FAD 0.00412 0.43007 6.94444
219 3UOY NAP 0.00412 0.43007 6.94444
220 5M67 3D1 0.006215 0.41105 6.94444
221 5M67 ADE 0.006799 0.40945 6.94444
222 5M67 NAD 0.006893 0.4092 6.94444
223 3TWO NDP 0.005036 0.40218 6.94444
224 1U3U NAD 0.008014 0.40132 6.94444
225 1U3U BNF 0.008014 0.40132 6.94444
226 2DT5 NAD 0.0002869 0.44213 7.109
227 2DBZ NAP 0.0008853 0.42349 7.18563
228 1LDN NAD 0.000262 0.44674 7.29167
229 2CUL FAD 0.004919 0.40257 7.32759
230 4J4H NAI 0.003695 0.41856 7.33591
231 4J4H 1J1 0.003695 0.41856 7.33591
232 4JK3 NAD 0.001053 0.41459 7.33591
233 4J1Q NDP 0.0000001614 0.56091 7.63889
234 4EUE NAI 0.00002279 0.48919 7.63889
235 1EBF NAD 0.001376 0.40368 7.63889
236 3MJE NDP 0.00000002263 0.60067 7.98611
237 4U7W NDP 0.00000001928 0.59503 7.98611
238 5MZI FAD 0.002846 0.43209 7.98611
239 5MZI FYK 0.002961 0.43209 7.98611
240 5KMS NAD 0.01192 0.4053 7.98611
241 3KLJ FAD 0.001233 0.42358 8.31169
242 1GY8 NAD 0.0000003343 0.558 8.33333
243 1EQ2 NAP 0.0000007225 0.53326 8.33333
244 1Z45 NAD 0.001054 0.45315 8.33333
245 1U8X NAD 0.0009571 0.42823 8.33333
246 2PV7 NAD 0.001143 0.42218 8.68056
247 1EK6 UPG 0.000001909 0.56175 9.02778
248 1EK6 NAI 0.000001876 0.55981 9.02778
249 2UYQ SAM 0.01163 0.43525 9.02778
250 3OA2 NAD 0.001557 0.41415 9.02778
251 4CJN QNZ 0.03467 0.40585 9.02778
252 5JY6 NAD 0.01026 0.4029 9.02778
253 5MDH NAD 0.00009866 0.45557 9.375
254 4MDH NAD 0.0002711 0.43934 9.375
255 1E5Q NDP 0.0006284 0.42916 9.375
256 4GKV NAD 0.0006829 0.40685 9.375
257 3H8V ATP 0.0004609 0.40328 9.375
258 3CIF NAD 0.0003771 0.4376 9.72222
259 4YRY FAD 0.004431 0.41169 9.72222
260 3CIF G3H 0.002973 0.41115 9.72222
261 3P13 RIP 0.03464 0.40677 9.72222
262 4YRY NAD 0.01207 0.40224 9.72222
263 3ORF NAD 0.0000008971 0.53748 9.96016
264 2GAG NAD 0.004862 0.40499 10
265 1ORR NAD 0.00000008958 0.58412 10.0694
266 5J60 FAD 0.004085 0.41113 10.0694
267 3AD8 NAD 0.004376 0.4034 10.3448
268 4X9M FAD 0.003822 0.41228 10.4167
269 4R1S NAP 0.0000000659 0.56908 10.7639
270 4K28 NAD 0.003211 0.4103 10.7639
271 4YSX FAD 0.007165 0.40234 10.8974
272 3GFB NAD 0.000586 0.43342 11.1111
273 2Q1S NAI 0.01466 0.41811 11.1111
274 5UAV TFB 0.002768 0.41353 11.1111
275 5UAV NDP 0.002768 0.41353 11.1111
276 2R4J FAD 0.009639 0.40556 11.1111
277 2R4J 13P 0.009639 0.40556 11.1111
278 5GT9 NAP 0.000000001504 0.64821 11.4068
279 2PZM NAD 0.000007927 0.52332 11.8056
280 2PZM UDP 0.000007927 0.52332 11.8056
281 1Y1P NMN AMP PO4 0.000003142 0.49369 11.8056
282 3A06 FOM 0.00138 0.42541 11.8056
283 3A06 NDP 0.001243 0.42472 11.8056
284 4E5N NAD 0.002195 0.41125 11.8056
285 3WMX NAD 0.000002148 0.53261 12.1528
286 2EXX NAP 0.0003669 0.44538 12.1528
287 3AYI HCI 0.009061 0.40742 12.1528
288 3AYI FAD 0.00869 0.40742 12.1528
289 2Q1W NAD 0.0000007582 0.51359 12.5
290 4JDR FAD 0.002282 0.42226 12.8472
291 4EIP K2C 0.00713 0.40693 12.8472
292 4EIP FAD 0.00713 0.40693 12.8472
293 2X6T NAP 0.000000316 0.55687 13.1944
294 5DN9 NAD 0.0008689 0.42947 13.1944
295 2OOR NAD 0.005956 0.408 13.2184
296 2Y6Q I7T 0.001978 0.42961 13.5417
297 2Y6Q FAD 0.0009632 0.42639 13.5417
298 2NAD NAD 0.002368 0.41502 13.5417
299 1E7S NAP 0.01192 0.41097 13.5417
300 2VYN NAD 0.002238 0.40814 13.8889
301 4D3F NAP 0.0007737 0.40285 13.8889
302 3O26 NDP 0.00000006099 0.5842 14.9306
303 3CH6 311 0.00000001824 0.65197 15.035
304 3CH6 NAP 0.00000001824 0.65197 15.035
305 4K26 NDP 0.000000003681 0.60918 15.2174
306 4K26 SFF 0.00000001446 0.53052 15.2174
307 5L4S 6KX 0.0000003317 0.5693 15.2778
308 5L4S NAP 0.0000003317 0.5693 15.2778
309 5L53 NAP 0.0000002726 0.52487 15.2778
310 1VL0 NAI 0.000001473 0.515 15.2778
311 3QV1 NAD 0.0009956 0.41159 15.8537
312 2V3B FAD 0.005976 0.40145 16.3636
313 4O1M NAD 0.00000584 0.50841 17.0139
314 2F5Z FAD 0.006721 0.40532 17.1875
315 1GZ6 NAI 0.00000009558 0.55824 17.7083
316 5L4L NAP 0.0000002355 0.53908 17.7083
317 5L4L 7OX 0.000008897 0.51297 17.7083
318 2FKA BEF 0.03336 0.41228 17.8295
319 4J36 FAD 0.001493 0.42035 18.75
320 4J36 1HR 0.002973 0.41963 18.75
321 1HDO NAP 0.00002525 0.45634 19.4175
322 3GGO NAI 0.0007614 0.44134 19.4444
323 3GGO ENO 0.0007614 0.44134 19.4444
324 1FK8 NAD 0.0000000008933 0.63134 19.4553
325 2DKN NAI 0.0000000002263 0.67446 20.7843
326 1XSE NDP 0.0000000008418 0.67771 21.6949
327 2Q46 NAP 0.00000009427 0.57473 25.6917
328 4YAG NAI 0.00000002226 0.62442 27.4306
329 1N5D NDP 0.0000002546 0.56255 27.7778
330 4Q9N NAI 0.000001805 0.52984 28.1879
331 1ZBQ NAD 0.00000002331 0.572 29.5139
332 4J7U YTZ 0.0000004622 0.57155 29.8611
333 4J7U NAP 0.0000004622 0.57155 29.8611
334 3RJ5 NAD 0.0000002772 0.49996 31.4961
335 2BD0 NAP 0.000000002442 0.6425 31.9672
336 1OAA OAA 0.00305 0.44841 32.0463
337 3TN7 NJP 0.00244 0.43909 35.0195
338 2GDZ NAD 0.0004663 0.46812 35.9551
339 1Z6Z NAP 0.0000003517 0.55509 36.5248
340 1W73 NAP 0.000000001405 0.67293 37.7483
341 1W8D NAP 0.0000000009731 0.62254 37.7483
342 4FC7 NAP 0.00000004939 0.61053 38.6282
343 4FC7 COA 0.00000004939 0.61053 38.6282
344 4D42 NAP 0.0000006111 0.57625 39.0071
345 4D42 W0I 0.0000006111 0.57625 39.0071
346 1W6U NAP 0.000000001516 0.615 39.0728
347 2BGM NAJ 0.02479 0.41682 39.2086
348 2PD4 DCN 0.000004617 0.52105 39.6364
349 2PD4 NAD 0.00000539 0.51842 39.6364
350 3V1U NAD 0.001172 0.44505 39.9306
351 4OSP NAP 0.00000000008276 0.69109 40.3042
352 3OIG NAD 0.04283 0.40705 40.6015
353 4O0L NDP 0.0000000004756 0.64135 40.7273
354 3GEG NAD 0.001283 0.44658 41.2955
355 1BDB NAD 0.009943 0.4427 41.5162
356 1JA9 NDP 0.001511 0.47974 41.6058
357 3WXB NDP 0.00000006586 0.56292 41.9355
358 1U7T NAD 0.000000008095 0.62161 42.1456
359 1E3W NAD 0.000000004986 0.61372 42.1456
360 1U7T TDT 0.000000003967 0.53415 42.1456
361 1E6W NAD 0.00000000351 0.61932 42.6923
362 1QG6 NAD 0.000002699 0.54216 42.9119
363 1QG6 TCL 0.000002699 0.54216 42.9119
364 5CG1 NAD BBN 0.000003901 0.55397 43.4028
365 4OHU NAD 0.000004192 0.54755 43.4028
366 4OHU 2TK 0.000004192 0.54755 43.4028
367 1NFQ NAI 0.00000000143 0.65147 43.4615
368 2Q2V NAD 0.0001408 0.4947 43.5294
369 2WYV NAD 0.00000873 0.50173 43.6782
370 2JAH NDP 0.0000000163 0.60843 43.7247
371 1IY8 NAD 0.000000002071 0.64287 43.8202
372 4ITU 1HS 0.000000005131 0.65001 43.8662
373 4ITU NAI 0.000000001793 0.65001 43.8662
374 3OJF IMJ 0.00000309 0.53703 43.9689
375 3OJF NDP 0.000002059 0.53477 43.9689
376 1YXM ADE 0.00007016 0.54511 44.0972
377 2JAP NDP 0.000000005232 0.60373 44.1296
378 1G0N PHH 0.00003259 0.5332 44.1696
379 1G0N NDP 0.00003157 0.52984 44.1696
380 1X1T NAD 0.0009436 0.49062 44.2308
381 5ITV NAI 0.0000000003599 0.67209 44.3137
382 3ICC NAP 0.00003935 0.5168 44.3137
383 3VZS NAP 0.00000001886 0.50208 44.358
384 3VZS CAA 0.00000007389 0.42185 44.358
385 3QWI NAP 0.0000000001184 0.69326 44.4444
386 3QWI CUE 0.0000000003843 0.69326 44.4444
387 3A28 NAD 0.000000003605 0.61898 44.5736
388 4FN4 NAD 0.0000000006219 0.66039 44.8819
389 1AE1 NAP 0.000000001483 0.6532 45.0549
390 2ZAT NAP 0.00000004595 0.58891 45.3846
391 5EPO NAP 0.0000004022 0.55286 45.4198
392 4ZA2 NAD 0.000000006412 0.61917 45.4545
393 1XG5 NAP 0.000000003629 0.63351 45.5197
394 2DTX BMA 0.001025 0.4651 45.8333
395 3AFN NAP 0.0000000004193 0.67449 46.124
396 1ZEM NAD 0.000000002147 0.6237 46.1832
397 3NUG NAD 0.0000000005742 0.66429 46.5587
398 5T2U NAP 0.000000000588 0.66879 46.7742
399 1VL8 NAP 0.000000001644 0.60474 46.8165
400 3O03 NAP 0.001694 0.44 46.875
401 2AE2 NAP 0.000000001148 0.67235 46.9231
402 2AE2 PTO 0.000000001148 0.67235 46.9231
403 2EWM NAD 0.001025 0.45509 46.988
404 3AY6 NAI 0.000000005845 0.55499 47.2119
405 3AY6 BGC 0.00000002423 0.47371 47.2119
406 1O5I NAD 0.000004725 0.47021 47.3896
407 1ZK4 AC0 0.002472 0.47466 47.4104
408 1ZK4 NAP 0.002472 0.47466 47.4104
409 1H5Q NAP 0.0000000001684 0.65751 47.5472
410 2CFC NAD 0.000000001494 0.64326 47.6
411 2WSB NAD 0.00000001099 0.63323 47.6378
412 1XKQ NDP 0.000000002518 0.64429 47.8571
413 2B4Q NAP 0.008877 0.41399 48.1884
414 3D3W NAP 0.000000002884 0.64201 48.3607
415 1PR9 NAP 0.0005443 0.46958 48.3607
416 3U4C NDP 0.00207 0.43935 48.3986
417 4NBW NAD 0.00000001591 0.59825 48.6381
418 4QED NAP 0.00000001193 0.61131 48.7903
419 3OID NDP 0.00000000006634 0.70555 48.8372
420 4NBT NAD 0.000000002904 0.63227 49.1667
421 2AG5 NAD 0.0000003824 0.5537 49.187
422 1GEE NAD 0.000000003929 0.6173 49.4253
423 4NBU NAI 0.0000000006686 0.66175 50
Pocket No.: 5; Query (leader) PDB : 4CM8; Ligand: IZ9; 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: 4cm8.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CM8; 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: 4cm8.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CM8; Ligand: IZ9; 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: 4cm8.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CM8; 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: 4cm8.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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