Receptor
PDB id Resolution Class Description Source Keywords
4CMI 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 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
ACT B:1271;
C:1271;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAP C:1269;
B:1269;
A:1269;
D:1269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
M4V A:1270;
B:1270;
D:1270;
C:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.23 uM
381.226 C18 H13 Br N4 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CMI 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 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 4CMI Ki = 0.23 uM M4V C18 H13 Br N4 O 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 4CMI Ki = 0.23 uM M4V C18 H13 Br N4 O 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 4CMI Ki = 0.23 uM M4V C18 H13 Br N4 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: M4V; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 M4V 1 1
2 YGL 0.810345 0.92
3 DX7 0.479452 0.901961
4 FQW 0.461538 0.851852
5 UIH 0.434211 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CMI; Ligand: M4V; 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: 4cmi.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CMI; Ligand: NAP; Similar sites found: 442
This union binding pocket(no: 2) in the query (biounit: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BWL MN9 0.004605 0.4565 1.04167
2 4XUC 43G 0.002072 0.41607 1.37615
3 4XUC SAM 0.002072 0.41607 1.37615
4 3HAD NAD 0.009998 0.40257 1.73611
5 2G5C NAD 0.0009503 0.4238 1.77936
6 5F5N NAD 0.00009041 0.45488 2.08333
7 1HYH NAD 0.0003376 0.44251 2.08333
8 3E1T FAD 0.0014 0.43281 2.08333
9 5JE8 NAD 0.0008999 0.43248 2.08333
10 2O4C NAD 0.0007028 0.43027 2.08333
11 3I6I NDP 0.001609 0.4251 2.08333
12 3WQQ NDP 0.002658 0.41961 2.08333
13 3WQQ IB3 0.002658 0.41961 2.08333
14 4XB2 HSE 0.001545 0.41846 2.08333
15 4XB2 NDP 0.0004319 0.41846 2.08333
16 3CMC NAD 0.007684 0.41791 2.08333
17 2CDU FAD 0.002337 0.41641 2.08333
18 3NYC IAR 0.007995 0.40815 2.08333
19 3NYC FAD 0.007995 0.40815 2.08333
20 4KP7 NAP 0.007154 0.40771 2.08333
21 4KP7 1UQ 0.007621 0.40312 2.08333
22 3B1F NAD 0.01026 0.40129 2.08333
23 3WLE NAD 0.005809 0.40086 2.08333
24 5I39 FAD 0.005862 0.40283 2.20588
25 3HVJ 705 0.002817 0.41436 2.26244
26 2YY7 NAD 0.000002321 0.52565 2.43056
27 1U1I NAD 0.0005747 0.43778 2.43056
28 2ZJ1 ARJ 0.003397 0.42348 2.43056
29 2ZJ1 NAD 0.003601 0.42243 2.43056
30 2Q7V FAD 0.0025 0.42067 2.43056
31 5EZ7 FAD 0.003092 0.41492 2.43056
32 1O6Z NAD 0.0007282 0.41276 2.43056
33 1GPE FAD 0.0053 0.4113 2.43056
34 3RNM FAD 0.005073 0.41026 2.43056
35 3CGD FAD 0.01693 0.40877 2.43056
36 3CGD COA 0.01693 0.40877 2.43056
37 3CGD NAD 0.01693 0.40877 2.43056
38 3CGB FAD 0.004351 0.4069 2.43056
39 3OZ2 FAD 0.005372 0.40638 2.43056
40 1PN0 FAD 0.007756 0.40628 2.43056
41 1PN0 IPH 0.008121 0.40628 2.43056
42 3GMB FAD 0.003748 0.40603 2.43056
43 5CAE SIN 0.003649 0.40528 2.43056
44 4OOE NDP 0.01939 0.40516 2.43056
45 4OOE FOM 0.01939 0.40516 2.43056
46 1GQ2 NAP 0.002764 0.40465 2.43056
47 1PS9 FAD 0.007867 0.40071 2.43056
48 2F1K NAP 0.0003813 0.43038 2.50896
49 4GLL NAD 0.0000001868 0.56975 2.77778
50 1KEW TYD 0.000008504 0.52936 2.77778
51 1KEW NAD 0.000009296 0.5289 2.77778
52 1UWK NAD 0.001546 0.43303 2.77778
53 1UWK URO 0.001546 0.43303 2.77778
54 4OPC FDA 0.008369 0.4294 2.77778
55 4OPC PGT 0.009759 0.4294 2.77778
56 2DFV NAD 0.000539 0.42837 2.77778
57 3L9W AMP 0.0008962 0.42621 2.77778
58 1LLU NAD 0.002596 0.41226 2.77778
59 2Z3Y F2N 0.007342 0.40377 2.77778
60 3CTY FAD 0.008056 0.40304 2.77778
61 3L9W GSH 0.003072 0.4029 2.77778
62 1UP7 NAD 0.001741 0.40268 2.77778
63 4TQG NDP 0.00000006918 0.57985 2.78638
64 2DC1 NAD 0.0006967 0.42417 2.9661
65 3A4V NAD 0.000001004 0.54867 3.125
66 3A4V PYR 0.000001004 0.54867 3.125
67 2VHW NAI 0.0008811 0.43307 3.125
68 1NVM NAD 0.001469 0.41795 3.125
69 1MV8 NAD 0.001529 0.40835 3.125
70 4DFU QUE 0.03116 0.40457 3.125
71 1BXG NAD 0.002304 0.40108 3.125
72 5EOW FAD 0.005055 0.40096 3.125
73 1I2B USQ 0.004666 0.44864 3.21782
74 1I2B NAD 0.004666 0.44864 3.21782
75 1I2B UPG 0.004666 0.44864 3.21782
76 4CNK FAD 0.001443 0.42696 3.32481
77 5BUK FAD 0.001662 0.43078 3.47222
78 1CER NAD 0.0008839 0.42959 3.47222
79 5BVA FAD 0.00201 0.42745 3.47222
80 1E1M NAP 0.003618 0.42395 3.47222
81 1E1M FAD 0.003618 0.42395 3.47222
82 1PL6 572 0.001201 0.42269 3.47222
83 1PL6 NAD 0.0001801 0.42066 3.47222
84 1RSG FAD 0.006802 0.40419 3.47222
85 3ICR FAD 0.005243 0.4037 3.47222
86 1YY5 FAD 0.007812 0.40358 3.47222
87 3ICS FAD 0.00603 0.40235 3.47222
88 5FJN BE2 0.009326 0.40046 3.47222
89 5FJN FAD 0.008419 0.40046 3.47222
90 2E5V FAD 0.008887 0.40042 3.47222
91 1BXK NAD 0.0000007829 0.53974 3.81944
92 4AP3 FAD 0.003846 0.42732 3.81944
93 4AP3 NAP 0.003846 0.42732 3.81944
94 4RQU NAD 0.0007398 0.42646 3.81944
95 1V59 FAD 0.004439 0.41443 3.81944
96 4MIG G3F 0.007858 0.40687 3.81944
97 1R6D NAD 0.03803 0.40623 3.81944
98 2HQM FAD 0.006197 0.40582 3.81944
99 1R6D DAU 0.041 0.40404 3.81944
100 4ZCC FAD 0.01224 0.40051 3.81944
101 4ZCC NAI 0.01224 0.40051 3.81944
102 5LD5 NAD 0.001436 0.40034 3.81944
103 1E6E FAD 0.001911 0.41985 3.90625
104 2FR1 NDP 0.0000002283 0.56639 4.16667
105 1N7G NDP 0.000009722 0.54353 4.16667
106 5MSO NAP 0.0000006637 0.53247 4.16667
107 1N7G GDR 0.00001234 0.52807 4.16667
108 3VPH NAD 0.00009881 0.4661 4.16667
109 3VPH OXM 0.0002221 0.45524 4.16667
110 5KKA 6V0 0.000309 0.44547 4.16667
111 3KB6 NAD 0.0007785 0.42231 4.16667
112 5U5G NAP 0.001521 0.41454 4.16667
113 3SQP FAD 0.03983 0.41446 4.16667
114 1ZMD FAD 0.004525 0.41226 4.16667
115 1SC6 NAD 0.002457 0.41068 4.16667
116 1GET NAP 0.01363 0.40847 4.16667
117 5A04 NDP 0.00935 0.40831 4.16667
118 5A04 BGC 0.01127 0.40831 4.16667
119 2RAB FAD 0.006393 0.40711 4.16667
120 2RAB NAD 0.01377 0.40711 4.16667
121 2FZW NAD 0.007654 0.40304 4.16667
122 3QVP FAD 0.008323 0.40157 4.16667
123 1GET FAD 0.01982 0.40033 4.16667
124 4PIV NDP 0.0000001164 0.57561 4.39394
125 2C5A NAD 0.0000004434 0.58571 4.51389
126 2C5A GDC 0.0000004434 0.58571 4.51389
127 3ABI NAD 0.0002991 0.44301 4.51389
128 2GZ3 NAP 0.001386 0.43774 4.51389
129 4L8V NAP 0.0007338 0.42809 4.51389
130 4TXI FAD 0.001351 0.42071 4.51389
131 2BRY FAD 0.001521 0.42003 4.51389
132 3NKS FAD 0.002429 0.41689 4.51389
133 1MO9 FAD 0.013 0.41428 4.51389
134 4RSL FAD 0.00307 0.41176 4.51389
135 1WDK NAD 0.0007288 0.4097 4.51389
136 1MO9 KPC 0.02026 0.40636 4.51389
137 1JNR FAD 0.01223 0.41332 4.66667
138 4PVD NDP 0.0000001806 0.55281 4.86111
139 1J0X NAD 0.0008302 0.44195 4.86111
140 3NJ4 AFX 0.009362 0.43337 4.86111
141 3V1Y NAD 0.0003583 0.43237 4.86111
142 3NJ4 NAD 0.009984 0.4321 4.86111
143 3GD4 NAD 0.01394 0.41086 4.86111
144 3GD4 FAD 0.009139 0.41014 4.86111
145 1MUU NAD 0.001421 0.40955 4.86111
146 2JB2 FAD 0.005098 0.40628 4.86111
147 2JB2 PHE 0.005403 0.40628 4.86111
148 2V3A FAD 0.005259 0.4047 4.86111
149 4BV6 FAD 0.006403 0.4043 4.86111
150 3RFV NAI 0.003536 0.42813 4.86891
151 3RFV 15L 0.007726 0.41249 4.86891
152 1H82 GZZ 0.008649 0.41317 4.87288
153 1H82 FAD 0.007153 0.41317 4.87288
154 1WMA NDP 0.000002292 0.54502 5.07246
155 1WMA AB3 0.000002292 0.54502 5.07246
156 2B4R NAD 0.0006322 0.43203 5.20833
157 2B4R AES 0.001661 0.41451 5.20833
158 1YQZ FAD 0.008474 0.4122 5.20833
159 3LAD FAD 0.006649 0.40459 5.20833
160 5JCA FAD 0.006904 0.40393 5.20833
161 5JCA NDP 0.01749 0.40023 5.20833
162 5IN4 6CK 0.0001185 0.53239 5.21978
163 5IN4 NAP 0.0001207 0.53239 5.21978
164 5IN4 GDP 0.0001253 0.53052 5.21978
165 2YG3 FAD 0.003944 0.41174 5.29801
166 5L95 AMP 0.0006707 0.40059 5.37634
167 5JAQ NAI 0.0003643 0.45184 5.55556
168 1UDB UFG 0.003674 0.45098 5.55556
169 1UDB NAD 0.003674 0.45098 5.55556
170 1GUZ NAD 0.0002478 0.44455 5.55556
171 3KO8 NAD 0.002161 0.44266 5.55556
172 5WGR FAD 0.002853 0.41736 5.55556
173 3G5S FAD 0.00343 0.41098 5.55556
174 5U8U FAD 0.01144 0.40993 5.55556
175 1C1X NAD 0.001368 0.40938 5.55556
176 1X7D ORN 0.003905 0.40875 5.55556
177 1X7D NAD 0.002459 0.40659 5.55556
178 2IID FAD 0.01034 0.40577 5.55556
179 2IID PHE 0.01034 0.40577 5.55556
180 2I3G NAP 0.001663 0.40553 5.55556
181 1LSS NAD 0.0007995 0.40358 5.71429
182 1XHC FAD 0.003566 0.4092 5.72207
183 4XQC NAD 0.00283 0.42049 5.89474
184 4XQC 13D 0.003356 0.41844 5.89474
185 2C29 NAP 0.0000001957 0.58806 5.90278
186 4HXY NDP 0.00000006726 0.58477 5.90278
187 2C29 DQH 0.0000005625 0.56959 5.90278
188 1RKX NAD 0.0000003264 0.5584 5.90278
189 2V6G NAP 0.00000957 0.502 5.90278
190 2CVQ NDP 0.000383 0.43735 5.90278
191 1YKJ FAD 0.002771 0.43471 5.90278
192 1YKJ PHB 0.002771 0.43471 5.90278
193 2QRK AMP 0.003143 0.41357 5.90278
194 1WP4 NDP 0.00137 0.41298 5.90278
195 1V8B NAD 0.003408 0.40997 5.90278
196 2RGJ FAD 0.002951 0.40886 5.90278
197 2JHF NAD 0.03133 0.41339 6.14973
198 3LU1 NAD 0.0000001982 0.56462 6.25
199 1PZG A3D 0.0002226 0.45784 6.25
200 1SB8 UD2 0.00623 0.4414 6.25
201 1SB8 NAD 0.007751 0.4339 6.25
202 4ZGS NAD 0.0002905 0.42677 6.25
203 2X3N FAD 0.002527 0.41622 6.25
204 3OND ADN 0.004716 0.41511 6.25
205 3OND NAD 0.004716 0.41511 6.25
206 5HSA FAS 0.004826 0.40923 6.25
207 5G3U FDA 0.004283 0.40824 6.25
208 4IV9 FAD 0.005717 0.4053 6.25
209 3OJO NAD 0.0009544 0.40485 6.25
210 4D04 NAP 0.0142 0.40469 6.25
211 4D04 FAD 0.0142 0.40469 6.25
212 1D4D FAD 0.007714 0.40291 6.25
213 4GUS FAD 0.009378 0.40036 6.45161
214 4GUT FAD 0.01044 0.40017 6.45161
215 1OC2 TDX 0.000004149 0.54773 6.59722
216 1OC2 NAD 0.000004149 0.54773 6.59722
217 3AB1 FAD 0.001166 0.43286 6.59722
218 1EZ4 NAD 0.0005196 0.42486 6.59722
219 1GTE FAD 0.01477 0.4027 6.59722
220 1JQ3 AAT 0.00456 0.40151 6.59722
221 5T9F TYR 0.00104 0.43144 6.64207
222 5T9F NAP 0.0013 0.42643 6.64207
223 4ZRN NAD 0.00000005108 0.5956 6.94444
224 4ZRN UPG 0.0000005635 0.57641 6.94444
225 1RPN NDP 0.000002146 0.48143 6.94444
226 2PK3 A2R 0.00001392 0.45789 6.94444
227 2A92 NAI 0.0003 0.44596 6.94444
228 2HJR APR 0.00006369 0.44585 6.94444
229 3UOY NAP 0.003621 0.43246 6.94444
230 3UOY FAD 0.003621 0.43246 6.94444
231 5M67 NAD 0.004856 0.41544 6.94444
232 5M67 3D1 0.005009 0.41489 6.94444
233 5M67 ADE 0.005198 0.41423 6.94444
234 1U3U BNF 0.006681 0.4045 6.94444
235 1U3U NAD 0.006681 0.4045 6.94444
236 3TWO NDP 0.004837 0.40286 6.94444
237 2DT5 NAD 0.000278 0.44265 7.109
238 2DBZ NAP 0.0008275 0.42461 7.18563
239 1LDN NAD 0.0002724 0.44609 7.29167
240 4MOP 2H5 0.007858 0.40923 7.29167
241 4JNA FAD 0.006065 0.4062 7.29167
242 3S5W FAD 0.003463 0.40362 7.29167
243 2CUL FAD 0.005002 0.40229 7.32759
244 4J4H 1J1 0.002922 0.42271 7.33591
245 4J4H NAI 0.002922 0.42271 7.33591
246 4JK3 NAD 0.000873 0.41753 7.33591
247 4J1Q NDP 0.0000002249 0.55552 7.63889
248 4EUE NAI 0.00002963 0.48478 7.63889
249 1EBF NAD 0.001205 0.40626 7.63889
250 3MJE NDP 0.00000003159 0.59513 7.98611
251 4U7W NDP 0.00000001962 0.59475 7.98611
252 5MZI FAD 0.002898 0.43176 7.98611
253 5MZI FYK 0.003015 0.43176 7.98611
254 5KMS NAD 0.01086 0.40698 7.98611
255 3KLJ FAD 0.001253 0.4233 8.31169
256 1GY8 NAD 0.000000455 0.55285 8.33333
257 1EQ2 NAP 0.0000008849 0.53976 8.33333
258 1Z45 NAD 0.0009387 0.45528 8.33333
259 1U8X NAD 0.0007787 0.43176 8.33333
260 4NTC FAD 0.007556 0.40141 8.33333
261 1CF2 NAP 0.002631 0.4002 8.33333
262 2PV7 NAD 0.0009208 0.41959 8.68056
263 1D1T NAD 0.003786 0.40341 8.68056
264 1EK6 UPG 0.00000202 0.56072 9.02778
265 1EK6 NAI 0.000002146 0.5574 9.02778
266 3OA2 NAD 0.001465 0.41516 9.02778
267 5JY6 NAD 0.0103 0.40283 9.02778
268 5MDH NAD 0.0001073 0.45418 9.375
269 4MDH NAD 0.0002464 0.44089 9.375
270 4GKV NAD 0.0005947 0.4372 9.375
271 1E5Q NDP 0.0006471 0.42868 9.375
272 3H8V ATP 0.0004758 0.4027 9.375
273 3CIF NAD 0.0003184 0.4404 9.72222
274 3CIF G3H 0.002746 0.4125 9.72222
275 4YRY FAD 0.00425 0.41241 9.72222
276 4YRY NAD 0.0123 0.40191 9.72222
277 3ORF NAD 0.000001399 0.53013 9.96016
278 2GAG NAD 0.004702 0.40556 10
279 1ORR NAD 0.0000001331 0.57746 10.0694
280 5J60 FAD 0.003102 0.4159 10.0694
281 3AD8 NAD 0.003767 0.40595 10.3448
282 4X9M FAD 0.003184 0.41545 10.4167
283 4R1S NAP 0.00000006295 0.56973 10.7639
284 4YSX FAD 0.006166 0.40398 10.8974
285 3GFB NAD 0.0005166 0.43554 11.1111
286 2Q1S NAI 0.01096 0.42375 11.1111
287 5UAV NDP 0.0023 0.41669 11.1111
288 5UAV TFB 0.0023 0.41669 11.1111
289 2R4J FAD 0.009938 0.40501 11.1111
290 2R4J 13P 0.009938 0.40501 11.1111
291 5GT9 NAP 0.000000002852 0.63753 11.4068
292 2PZM UDP 0.00000903 0.52104 11.8056
293 2PZM NAD 0.00000903 0.52104 11.8056
294 1Y1P NMN AMP PO4 0.000002531 0.49758 11.8056
295 3A06 FOM 0.001711 0.42174 11.8056
296 3A06 NDP 0.001531 0.42119 11.8056
297 4E5N NAD 0.002041 0.41245 11.8056
298 3WMX NAD 0.000003219 0.5075 12.1528
299 2EXX NAP 0.0002816 0.44985 12.1528
300 3AYI FAD 0.007363 0.4104 12.1528
301 3AYI HCI 0.00768 0.4104 12.1528
302 5ODQ FAD 0.005299 0.40856 12.1528
303 2Q1W NAD 0.003854 0.43194 12.5
304 4JDR FAD 0.002025 0.42434 12.8472
305 4EIP FAD 0.006792 0.40779 12.8472
306 4EIP K2C 0.006792 0.40779 12.8472
307 2X6T NAP 0.0000004009 0.55292 13.1944
308 5DN9 NAD 0.0007857 0.43117 13.1944
309 2Y6Q I7T 0.00183 0.43099 13.5417
310 2Y6Q FAD 0.0007323 0.43099 13.5417
311 2NAD NAD 0.002297 0.41554 13.5417
312 1E7S NAP 0.009941 0.41435 13.5417
313 2VYN NAD 0.001799 0.41176 13.8889
314 4D3F NAP 0.000812 0.40243 13.8889
315 3O26 NDP 0.00000008193 0.5793 14.9306
316 3CH6 NAP 0.00000003366 0.64078 15.035
317 3CH6 311 0.00000003366 0.64078 15.035
318 4K26 NDP 0.000000006943 0.62268 15.2174
319 4K26 SFF 0.00000002983 0.61419 15.2174
320 5L4S 6KX 0.0000004182 0.56533 15.2778
321 5L4S NAP 0.0000004182 0.56533 15.2778
322 5L53 NAP 0.000000343 0.52189 15.2778
323 1VL0 NAI 0.000001501 0.51513 15.2778
324 3QV1 NAD 0.001008 0.41144 15.8537
325 2V3B FAD 0.005211 0.4038 16.3636
326 4O1M NAD 0.000007137 0.50508 17.0139
327 2F5Z FAD 0.005812 0.40787 17.1875
328 1GZ6 NAI 0.0000001338 0.55302 17.7083
329 5L4L NAP 0.0000001851 0.54269 17.7083
330 5L4L 7OX 0.000007971 0.51486 17.7083
331 1SNY NAP 0.0148 0.40066 17.9775
332 4J36 FAD 0.00118 0.42432 18.75
333 4J36 1HR 0.002729 0.42112 18.75
334 1HDO NAP 0.00003788 0.48379 19.4175
335 3GGO ENO 0.0006866 0.44314 19.4444
336 3GGO NAI 0.0006866 0.44314 19.4444
337 1FK8 NAD 0.000000001819 0.62052 19.4553
338 2DKN NAI 0.0000000004866 0.6618 20.7843
339 1XSE NDP 0.000000001516 0.66753 21.6949
340 2Q46 NAP 0.0000001292 0.56952 25.6917
341 1A27 NAP 0.01673 0.40229 26.7361
342 4YAG NAI 0.00000003469 0.61669 27.4306
343 1N5D NDP 0.0000003498 0.55724 27.7778
344 4Q9N NAI 0.000002511 0.52433 28.1879
345 1ZBQ NAD 0.00000003306 0.5988 29.5139
346 4J7U YTZ 0.0000007614 0.56285 29.8611
347 4J7U NAP 0.0000007614 0.56285 29.8611
348 3RJ5 NAD 0.0000003299 0.57108 31.4961
349 2BD0 NAP 0.000000004169 0.63353 31.9672
350 1OAA OAA 0.002408 0.45296 32.0463
351 3TN7 NJP 0.002569 0.43814 35.0195
352 2GDZ NAD 0.0004996 0.46686 35.9551
353 1Z6Z NAP 0.0000005549 0.54752 36.5248
354 1W8D NAP 0.000000001042 0.62175 37.7483
355 1W73 NAP 0.000000001568 0.61575 37.7483
356 4FC7 NAP 0.00000005399 0.60898 38.6282
357 4FC7 COA 0.00000005399 0.60898 38.6282
358 4D42 W0I 0.0000006384 0.57547 39.0071
359 4D42 NAP 0.0000006384 0.57547 39.0071
360 1W6U NAP 0.000000001823 0.61241 39.0728
361 2BGM NAJ 0.02759 0.41467 39.2086
362 2PD4 DCN 0.000006803 0.51446 39.6364
363 2PD4 NAD 0.000006947 0.51411 39.6364
364 3ZV6 NAD 0.004402 0.43942 39.8577
365 3ZV6 4HB 0.004715 0.43908 39.8577
366 3V1U NAD 0.001304 0.44312 39.9306
367 4OSP NAP 0.0000000001299 0.68363 40.3042
368 3OIG NAD 0.03412 0.41166 40.6015
369 4O0L NDP 0.0000000007999 0.65875 40.7273
370 3GEG NAD 0.001417 0.44478 41.2955
371 1BDB NAD 0.01047 0.44165 41.5162
372 1JA9 NDP 0.001544 0.47931 41.6058
373 1NNU TCT 0.00005403 0.51831 41.6667
374 1NNU NAD 0.00005208 0.51831 41.6667
375 3WXB NDP 0.0000001015 0.557 41.9355
376 1U7T TDT 0.000000007558 0.64151 42.1456
377 1E3W NAD 0.000000009175 0.61568 42.1456
378 1U7T NAD 0.00000001347 0.60093 42.1456
379 1E6W NAD 0.000000006564 0.60939 42.6923
380 1QG6 TCL 0.000003242 0.53895 42.9119
381 1QG6 NAD 0.000003242 0.53895 42.9119
382 5CG1 NAD BBN 0.000003913 0.55391 43.4028
383 4OHU NAD 0.000004636 0.54573 43.4028
384 4OHU 2TK 0.000004636 0.54573 43.4028
385 1NFQ NAI 0.000000002198 0.64426 43.4615
386 2Q2V NAD 0.0001639 0.49188 43.5294
387 2WYV NAD 0.00001072 0.49832 43.6782
388 2JAH NDP 0.00000002812 0.59933 43.7247
389 4KWI NAP 0.00003668 0.52966 43.7262
390 4KWI 1TJ 0.00003922 0.52966 43.7262
391 1IY8 NAD 0.000000003126 0.636 43.8202
392 4ITU 1HS 0.000000008824 0.64056 43.8662
393 4ITU NAI 0.000000003142 0.64056 43.8662
394 3OJF IMJ 0.000003646 0.53415 43.9689
395 3OJF NDP 0.000002328 0.53268 43.9689
396 2JAP NDP 0.000000008989 0.59549 44.1296
397 1G0N PHH 0.00002723 0.53664 44.1696
398 1G0N NDP 0.00002571 0.53372 44.1696
399 1X1T NAD 0.001002 0.48941 44.2308
400 5ITV NAI 0.0000000005669 0.6645 44.3137
401 3ICC NAP 0.00004072 0.51617 44.3137
402 3VZS NAP 0.00000002405 0.62633 44.358
403 3VZS CAA 0.00000009327 0.62549 44.358
404 3QWI NAP 0.0000000001475 0.68957 44.4444
405 3QWI CUE 0.0000000004753 0.68957 44.4444
406 3A28 NAD 0.000000004811 0.61435 44.5736
407 4FN4 NAD 0.000000001233 0.64902 44.8819
408 1AE1 NAP 0.000000002226 0.64637 45.0549
409 2ZAT NAP 0.00000006355 0.58352 45.3846
410 5EPO NAP 0.0000004996 0.54926 45.4198
411 4ZA2 NAD 0.000000009331 0.61297 45.4545
412 1XG5 NAP 0.000000005989 0.62515 45.5197
413 2DTX BMA 0.0009754 0.46606 45.8333
414 2RH4 EMO 0.0007854 0.47654 45.8484
415 3AFN NAP 0.00000000073 0.66515 46.124
416 1ZEM NAD 0.000000003211 0.61741 46.1832
417 3NUG NAD 0.0000000009743 0.65546 46.5587
418 5T2U NAP 0.0000000009794 0.6602 46.7742
419 1VL8 NAP 0.000000002224 0.60043 46.8165
420 3O03 NAP 0.001406 0.44337 46.875
421 2AE2 NAP 0.000000001666 0.6659 46.9231
422 2AE2 PTO 0.000000001666 0.6659 46.9231
423 2EWM NAD 0.001101 0.45377 46.988
424 3AY6 NAI 0.000000009092 0.63089 47.2119
425 3AY6 BGC 0.00000003659 0.6264 47.2119
426 1O5I NAD 0.000005609 0.46862 47.3896
427 1ZK4 AC0 0.002995 0.47071 47.4104
428 1ZK4 NAP 0.002995 0.47071 47.4104
429 1H5Q NAP 0.0000000002107 0.68103 47.5472
430 2CFC NAD 0.000000002189 0.63694 47.6
431 2WSB NAD 0.00000001724 0.62544 47.6378
432 1XKQ NDP 0.000000004854 0.63323 47.8571
433 2B4Q NAP 0.01106 0.40993 48.1884
434 3D3W NAP 0.000000006103 0.62938 48.3607
435 1PR9 NAP 0.0005878 0.46815 48.3607
436 3U4C NDP 0.002409 0.43658 48.3986
437 4NBW NAD 0.00000002805 0.58913 48.6381
438 4QED NAP 0.00000001368 0.60903 48.7903
439 3OID NDP 0.00000000008308 0.70176 48.8372
440 4NBT NAD 0.000000005321 0.62226 49.1667
441 2AG5 NAD 0.0000006069 0.54603 49.187
442 1GEE NAD 0.000000005258 0.61264 49.4253
443 4NBU NAI 0.000000001304 0.65059 50
Pocket No.: 3; Query (leader) PDB : 4CMI; Ligand: M4V; 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: 4cmi.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CMI; Ligand: M4V; Similar sites found: 31
This union binding pocket(no: 4) in the query (biounit: 4cmi.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A89 FMN 0.03798 0.40186 None
2 5A89 ADP 0.03798 0.40186 None
3 4GU5 FAD 0.01019 0.41617 1.38889
4 2V0C LEU LMS 0.01437 0.40331 1.73611
5 1HSK FAD 0.03133 0.4005 3.81944
6 4PIV 2W4 0.007095 0.40882 4.39394
7 1DUV PSQ 0.01154 0.40284 4.86111
8 2C29 NAP 0.0436 0.40045 5.90278
9 2C29 DQH 0.0436 0.40045 5.90278
10 2E5A LAQ 0.01031 0.41593 7.63889
11 5DUS APR 0.009844 0.40946 7.7381
12 3CH6 311 0.01617 0.42872 15.035
13 3CH6 NAP 0.01617 0.42872 15.035
14 4K26 SFF 0.01485 0.42059 15.2174
15 1XSE NDP 0.007961 0.43508 21.6949
16 4J7U NAP 0.03451 0.40482 29.8611
17 4J7U YTZ 0.03451 0.40482 29.8611
18 3RJ5 NAD 0.02783 0.40599 31.4961
19 4FC7 NAP 0.04241 0.40025 38.6282
20 4FC7 COA 0.04241 0.40025 38.6282
21 1U7T TDT 0.00205 0.46549 42.1456
22 1HDC CBO 0.01235 0.40147 43.7008
23 3VZS CAA 0.02461 0.42638 44.358
24 3VZS NAP 0.014 0.42638 44.358
25 3QWI CUE 0.02835 0.40915 44.4444
26 2AE2 NAP 0.01311 0.42424 46.9231
27 2AE2 PTO 0.01311 0.42424 46.9231
28 3AY6 NAI 0.008135 0.43159 47.2119
29 3AY6 BGC 0.0133 0.43157 47.2119
30 2WSB NAD 0.01987 0.41518 47.6378
31 4NBW NAD 0.01736 0.40504 48.6381
Pocket No.: 5; Query (leader) PDB : 4CMI; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4CMI; 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: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CMI; Ligand: NAP; 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: 4cmi.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CMI; Ligand: M4V; 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: 4cmi.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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