Receptor
PDB id Resolution Class Description Source Keywords
4CM4 1.81 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND I NHIBITOR 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
4NR B:1270;
A:1270;
D:1270;
C:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.48 uM
243.24 C12 H10 F N5 c1cc(...
ACT B:1271;
B:1272;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
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 A:1271;
Invalid;
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
4CM4 1.81 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN TERNARY COMPLEX WITH COFACTOR AND I NHIBITOR 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 4CM4 Ki = 0.48 uM 4NR C12 H10 F N5 c1cc(ccc1c....
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 4CM4 Ki = 0.48 uM 4NR C12 H10 F N5 c1cc(ccc1c....
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 4CM4 Ki = 0.48 uM 4NR C12 H10 F N5 c1cc(ccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4NR 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 : 4CM4; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4cm4.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4CM4; Ligand: NAP; Similar sites found: 422
This union binding pocket(no: 2) in the query (biounit: 4cm4.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WPB ZZI 0.01667 0.42308 1.04167
2 4XUC SAM 0.002512 0.41281 1.37615
3 4XUC 43G 0.002512 0.41281 1.37615
4 2G5C NAD 0.001065 0.4219 1.77936
5 5F5N NAD 0.00009325 0.45425 2.08333
6 1HYH NAD 0.0004478 0.4378 2.08333
7 5JE8 NAD 0.001038 0.42999 2.08333
8 2O4C NAD 0.0009164 0.42584 2.08333
9 3WQQ NDP 0.001919 0.42528 2.08333
10 3WQQ IB3 0.001919 0.42528 2.08333
11 3E1T FAD 0.002297 0.42414 2.08333
12 3I6I NDP 0.001805 0.42312 2.08333
13 4XB2 HSE 0.001386 0.42028 2.08333
14 4XB2 NDP 0.0003931 0.41976 2.08333
15 3CMC NAD 0.009275 0.41443 2.08333
16 4KP7 NAP 0.005563 0.41218 2.08333
17 2CDU FAD 0.003238 0.41084 2.08333
18 4KP7 1UQ 0.00525 0.40966 2.08333
19 3NYC IAR 0.008779 0.40647 2.08333
20 3NYC FAD 0.008779 0.40647 2.08333
21 3B1F NAD 0.009332 0.40299 2.08333
22 5I39 FAD 0.006695 0.40054 2.20588
23 3HVJ 705 0.003364 0.41131 2.26244
24 2YY7 NAD 0.000001942 0.52862 2.43056
25 4ZVV GN0 0.0001682 0.48353 2.43056
26 4ZVV NAD 0.0001682 0.48353 2.43056
27 1U1I NAD 0.0005838 0.43752 2.43056
28 2Q7V FAD 0.002554 0.4203 2.43056
29 2ZJ1 ARJ 0.004486 0.4185 2.43056
30 2ZJ1 NAD 0.004744 0.4175 2.43056
31 5EZ7 FAD 0.003625 0.41217 2.43056
32 1GPE FAD 0.005343 0.41116 2.43056
33 4OOE FOM 0.01531 0.40963 2.43056
34 4OOE NDP 0.01531 0.40963 2.43056
35 3CGD FAD 0.01637 0.40941 2.43056
36 3CGD COA 0.01637 0.40941 2.43056
37 3CGD NAD 0.01637 0.40941 2.43056
38 1O6Z NAD 0.0009245 0.40931 2.43056
39 1PN0 FAD 0.007342 0.40725 2.43056
40 1PN0 IPH 0.007689 0.40725 2.43056
41 3RNM FAD 0.006069 0.40711 2.43056
42 3CGB FAD 0.004626 0.40585 2.43056
43 5CAE SIN 0.003639 0.40532 2.43056
44 3OZ2 FAD 0.005722 0.40528 2.43056
45 2VVL FAD 0.007069 0.40257 2.43056
46 2VVM FAD 0.007251 0.40117 2.43056
47 1GQ2 NAP 0.003433 0.40106 2.43056
48 2F1K NAP 0.0003367 0.4325 2.50896
49 4GLL NAD 0.0000001195 0.57724 2.77778
50 1KEW NAD 0.000008189 0.53116 2.77778
51 1KEW TYD 0.000008322 0.52975 2.77778
52 1UWK URO 0.001409 0.43466 2.77778
53 1UWK NAD 0.001409 0.43466 2.77778
54 4OPC PGT 0.008847 0.43132 2.77778
55 4OPC FDA 0.007579 0.43132 2.77778
56 3L9W AMP 0.0007719 0.4287 2.77778
57 2DFV NAD 0.0006472 0.42543 2.77778
58 1LLU NAD 0.002931 0.4102 2.77778
59 3L9W GSH 0.002677 0.40518 2.77778
60 2Z3Y F2N 0.00683 0.40504 2.77778
61 1UP7 NAD 0.00173 0.40288 2.77778
62 4TQG NDP 0.00000006053 0.58206 2.78638
63 2DC1 NAD 0.0007678 0.42276 2.9661
64 3A4V NAD 0.0000008626 0.55126 3.125
65 3A4V PYR 0.0000008626 0.55126 3.125
66 2VHW NAI 0.0007505 0.4358 3.125
67 1NVM NAD 0.001878 0.41385 3.125
68 1MV8 NAD 0.001936 0.40456 3.125
69 4DFU QUE 0.03535 0.4017 3.125
70 1I2B UPG 0.00504 0.44712 3.21782
71 1I2B USQ 0.00504 0.44712 3.21782
72 1I2B NAD 0.00504 0.44712 3.21782
73 4CNK FAD 0.001529 0.42597 3.32481
74 5BUK FAD 0.001786 0.42953 3.47222
75 1CER NAD 0.0009729 0.42795 3.47222
76 5BVA FAD 0.002038 0.4272 3.47222
77 1PL6 572 0.001289 0.4215 3.47222
78 1E1M NAP 0.00431 0.4208 3.47222
79 1E1M FAD 0.00431 0.4208 3.47222
80 1PL6 NAD 0.0002004 0.41929 3.47222
81 1YY5 FAD 0.007379 0.40458 3.47222
82 1RSG FAD 0.007228 0.40313 3.47222
83 1BXK NAD 0.0000006221 0.54354 3.81944
84 4RQU NAD 0.0009941 0.42157 3.81944
85 4AP3 FAD 0.005301 0.42146 3.81944
86 4AP3 NAP 0.005301 0.42146 3.81944
87 1R6D NAD 0.02626 0.41364 3.81944
88 1V59 FAD 0.004824 0.41296 3.81944
89 1R6D DAU 0.0281 0.41159 3.81944
90 4MIG G3F 0.007007 0.40891 3.81944
91 2HQM FAD 0.006374 0.40533 3.81944
92 1E6E FAD 0.002536 0.41502 3.90625
93 2FR1 NDP 0.0000001635 0.57199 4.16667
94 1N7G NDP 0.000009805 0.54337 4.16667
95 5MSO NAP 0.0000005416 0.53579 4.16667
96 1N7G GDR 0.00001111 0.52995 4.16667
97 3VPH NAD 0.0001146 0.46361 4.16667
98 3VPH OXM 0.000271 0.45186 4.16667
99 5KKA 6V0 0.0003246 0.44464 4.16667
100 3KB6 NAD 0.0009275 0.41946 4.16667
101 5U5G NAP 0.001681 0.41289 4.16667
102 1GET NAP 0.01096 0.41253 4.16667
103 1ZMD FAD 0.004681 0.41167 4.16667
104 3SQP FAD 0.04838 0.41042 4.16667
105 1SC6 NAD 0.003135 0.40658 4.16667
106 2RAB NAD 0.01451 0.40613 4.16667
107 2RAB FAD 0.006757 0.40613 4.16667
108 5A04 NDP 0.01355 0.40158 4.16667
109 5A04 BGC 0.01625 0.40158 4.16667
110 1GET FAD 0.01966 0.40049 4.16667
111 4PIV NDP 0.00000009791 0.5785 4.39394
112 2C5A NAD 0.0000003311 0.59095 4.51389
113 2C5A GDC 0.0000003311 0.59095 4.51389
114 3ABI NAD 0.0002585 0.44543 4.51389
115 2GZ3 NAP 0.001459 0.43682 4.51389
116 4L8V NAP 0.0008816 0.42505 4.51389
117 3NKS FAD 0.0025 0.4164 4.51389
118 4TXI FAD 0.001766 0.41622 4.51389
119 2BRY FAD 0.002065 0.41488 4.51389
120 4RSL FAD 0.003035 0.41195 4.51389
121 1MO9 FAD 0.01612 0.4102 4.51389
122 1WDK NAD 0.0009179 0.40571 4.51389
123 1JNR FAD 0.01626 0.40797 4.66667
124 4PVD NDP 0.0000001753 0.55322 4.86111
125 1J0X NAD 0.001079 0.43737 4.86111
126 3NJ4 NAD 0.01298 0.42692 4.86111
127 3V1Y NAD 0.0005138 0.42635 4.86111
128 3NJ4 AFX 0.01358 0.42603 4.86111
129 3GD4 NAD 0.01496 0.40953 4.86111
130 3GD4 FAD 0.009822 0.40882 4.86111
131 2JB2 FAD 0.005141 0.40613 4.86111
132 2JB2 PHE 0.005449 0.40613 4.86111
133 1MUU NAD 0.00181 0.40572 4.86111
134 2V3A FAD 0.005474 0.40401 4.86111
135 4BV6 FAD 0.008102 0.4002 4.86111
136 3RFV NAI 0.002895 0.43178 4.86891
137 3RFV 15L 0.007772 0.41238 4.86891
138 1H82 FAD 0.007495 0.41232 4.87288
139 1H82 GZZ 0.009058 0.41232 4.87288
140 1WMA AB3 0.000001862 0.54866 5.07246
141 1WMA NDP 0.000001862 0.54866 5.07246
142 2B4R NAD 0.0008812 0.42649 5.20833
143 2B4R AES 0.002242 0.40953 5.20833
144 1YQZ FAD 0.01005 0.40908 5.20833
145 3LAD FAD 0.007182 0.40324 5.20833
146 5JCA FAD 0.007716 0.40198 5.20833
147 5JCA NDP 0.0167 0.40108 5.20833
148 5IN4 6CK 0.0001084 0.5342 5.21978
149 5IN4 NAP 0.0001104 0.5342 5.21978
150 5IN4 GDP 0.0001185 0.53165 5.21978
151 2YG3 FAD 0.003951 0.41171 5.29801
152 5L95 AMP 0.0006694 0.40071 5.37634
153 5JAQ NAI 0.0002588 0.45774 5.55556
154 1UDB NAD 0.003423 0.45237 5.55556
155 1UDB UFG 0.003423 0.45237 5.55556
156 3KO8 NAD 0.002145 0.4428 5.55556
157 1GUZ NAD 0.0002822 0.4424 5.55556
158 2I3G NAP 0.001642 0.41609 5.55556
159 5WGR FAD 0.003395 0.41434 5.55556
160 2IVD FAD 0.002797 0.41335 5.55556
161 5U8U FAD 0.01124 0.41026 5.55556
162 3G5S FAD 0.003758 0.40941 5.55556
163 1X7D ORN 0.003954 0.40854 5.55556
164 1C1X NAD 0.0015 0.40788 5.55556
165 1X7D NAD 0.002668 0.40524 5.55556
166 2IID PHE 0.01087 0.40487 5.55556
167 2IID FAD 0.01087 0.40487 5.55556
168 1LSS NAD 0.0004905 0.40667 5.71429
169 1XHC FAD 0.004231 0.40628 5.72207
170 2BKA NDP 0.01459 0.40356 5.78512
171 4XQC NAD 0.002847 0.42038 5.89474
172 4XQC 13D 0.003372 0.41836 5.89474
173 4HXY NDP 0.00000006041 0.58656 5.90278
174 2C29 NAP 0.0000002453 0.5841 5.90278
175 2C29 DQH 0.0000007104 0.56551 5.90278
176 1RKX NAD 0.000000246 0.56312 5.90278
177 2V6G NAP 0.000007272 0.50658 5.90278
178 2CVQ NDP 0.0005388 0.4317 5.90278
179 1YKJ PHB 0.00339 0.43102 5.90278
180 1YKJ FAD 0.00339 0.43102 5.90278
181 2QRK AMP 0.004196 0.4086 5.90278
182 1WP4 NDP 0.001828 0.40833 5.90278
183 2RGJ FAD 0.00357 0.40564 5.90278
184 1V8B NAD 0.005155 0.4029 5.90278
185 2JHF NAD 0.04176 0.40756 6.14973
186 3LU1 NAD 0.0000001809 0.56614 6.25
187 1PZG A3D 0.0002608 0.45513 6.25
188 1SB8 UD2 0.006217 0.44144 6.25
189 1SB8 NAD 0.008114 0.43301 6.25
190 4ZGS NAD 0.0003535 0.42398 6.25
191 2X3N FAD 0.002983 0.41337 6.25
192 5HSA FAS 0.004145 0.41187 6.25
193 3OND ADN 0.006284 0.41002 6.25
194 3OND NAD 0.006284 0.41002 6.25
195 5G3U FDA 0.00452 0.40731 6.25
196 4IV9 FAD 0.005962 0.40457 6.25
197 4D04 FAD 0.01716 0.4012 6.25
198 4D04 NAP 0.01716 0.4012 6.25
199 3OJO NAD 0.001273 0.40062 6.25
200 4GUT FAD 0.01006 0.40083 6.45161
201 1OC2 TDX 0.000004112 0.54789 6.59722
202 1OC2 NAD 0.000004112 0.54789 6.59722
203 3AB1 FAD 0.001311 0.43084 6.59722
204 1EZ4 NAD 0.0006179 0.42219 6.59722
205 1GTE FAD 0.0104 0.40914 6.59722
206 1JQ3 AAT 0.004607 0.40134 6.59722
207 5T9F TYR 0.001268 0.42803 6.64207
208 5T9F NAP 0.001523 0.42373 6.64207
209 4ZRN NAD 0.00000003714 0.601 6.94444
210 4ZRN UPG 0.0000004424 0.58071 6.94444
211 1RPN NDP 0.000001934 0.48234 6.94444
212 2PK3 A2R 0.00001463 0.45705 6.94444
213 2A92 NAI 0.0003036 0.44576 6.94444
214 2HJR APR 0.00008265 0.44231 6.94444
215 3UOY FAD 0.0041 0.43016 6.94444
216 3UOY NAP 0.0041 0.43016 6.94444
217 5M67 3D1 0.006775 0.40951 6.94444
218 5M67 ADE 0.006972 0.409 6.94444
219 5M67 NAD 0.007159 0.40853 6.94444
220 3TWO NDP 0.005203 0.40162 6.94444
221 2DT5 NAD 0.0003934 0.43691 7.109
222 2DBZ NAP 0.0008639 0.4239 7.18563
223 1LDN NAD 0.0003306 0.44286 7.29167
224 4JNA FAD 0.00412 0.41296 7.29167
225 4MOP 2H5 0.007768 0.40944 7.29167
226 2CUL FAD 0.004437 0.40433 7.32759
227 4J4H 1J1 0.003858 0.4178 7.33591
228 4J4H NAI 0.003858 0.4178 7.33591
229 4JK3 NAD 0.001071 0.41392 7.33591
230 4J1Q NDP 0.0000001658 0.56042 7.63889
231 4EUE NAI 0.00002505 0.48761 7.63889
232 1EBF NAD 0.001492 0.40486 7.63889
233 3MJE NDP 0.00000002057 0.60226 7.98611
234 4U7W NDP 0.00000001737 0.59666 7.98611
235 5MZI FAD 0.003104 0.43051 7.98611
236 5MZI FYK 0.003229 0.43051 7.98611
237 1D7O NAD 0.02904 0.42479 7.98611
238 1D7O TCL 0.02904 0.42479 7.98611
239 5KMS NAD 0.01263 0.40424 7.98611
240 3KLJ FAD 0.001322 0.4224 8.31169
241 1GY8 NAD 0.0000003458 0.55744 8.33333
242 1EQ2 NAP 0.0000005532 0.54757 8.33333
243 1Z45 NAD 0.0008739 0.45659 8.33333
244 1U8X NAD 0.0009416 0.42851 8.33333
245 4NTC FAD 0.00765 0.4012 8.33333
246 2PV7 NAD 0.001354 0.41366 8.68056
247 1EK6 NAI 0.000001598 0.56269 9.02778
248 1EK6 UPG 0.000001833 0.56248 9.02778
249 3OA2 NAD 0.001852 0.41128 9.02778
250 5JY6 NAD 0.01103 0.40161 9.02778
251 5MDH NAD 0.0001272 0.45147 9.375
252 4MDH NAD 0.000356 0.43495 9.375
253 4GKV NAD 0.0007382 0.43354 9.375
254 1E5Q NDP 0.0007063 0.42723 9.375
255 3H8V ATP 0.0005235 0.40163 9.375
256 2GN4 NDP 0.03774 0.44068 9.72222
257 3CIF NAD 0.0004646 0.43415 9.72222
258 4YRY FAD 0.004381 0.41188 9.72222
259 3CIF G3H 0.003375 0.40899 9.72222
260 3ORF NAD 0.0000009606 0.53635 9.96016
261 2GAG NAD 0.00543 0.40309 10
262 1ORR NAD 0.00000009346 0.58341 10.0694
263 5J60 FAD 0.003929 0.4118 10.0694
264 3AD8 NAD 0.004096 0.40453 10.3448
265 4X9M FAD 0.004083 0.41114 10.4167
266 4R1S NAP 0.00000006897 0.56827 10.7639
267 4YSX FAD 0.00669 0.40257 10.8974
268 3GFB NAD 0.0006684 0.4312 11.1111
269 2Q1S NAI 0.01202 0.42196 11.1111
270 5UAV TFB 0.003041 0.41192 11.1111
271 5UAV NDP 0.003041 0.41192 11.1111
272 2R4J FAD 0.01129 0.40272 11.1111
273 2R4J 13P 0.01129 0.40272 11.1111
274 5GT9 NAP 0.000000001783 0.64537 11.4068
275 2PZM NAD 0.000007346 0.52465 11.8056
276 2PZM UDP 0.000007346 0.52465 11.8056
277 1Y1P NMN AMP PO4 0.000002837 0.49481 11.8056
278 3A06 FOM 0.001326 0.42608 11.8056
279 3A06 NDP 0.001147 0.42608 11.8056
280 4E5N NAD 0.002515 0.40897 11.8056
281 3WMX NAD 0.000002269 0.51295 12.1528
282 2EXX NAP 0.0003717 0.44516 12.1528
283 3AYI HCI 0.008313 0.40897 12.1528
284 3AYI FAD 0.007971 0.40897 12.1528
285 5ODQ FAD 0.00627 0.40562 12.1528
286 2Q1W NAD 0.004227 0.43023 12.5
287 4JDR FAD 0.002725 0.41917 12.8472
288 4EIP K2C 0.007924 0.40506 12.8472
289 4EIP FAD 0.007924 0.40506 12.8472
290 2X6T NAP 0.0000002696 0.55951 13.1944
291 5DN9 NAD 0.0009169 0.42857 13.1944
292 2Y6Q I7T 0.002312 0.42686 13.5417
293 2Y6Q FAD 0.001123 0.42381 13.5417
294 2NAD NAD 0.002675 0.41294 13.5417
295 1E7S NAP 0.01204 0.41079 13.5417
296 2VYN NAD 0.002497 0.40633 13.8889
297 4D3F NAP 0.0008519 0.4013 13.8889
298 3O26 NDP 0.00000006344 0.58355 14.9306
299 3CH6 311 0.00000002099 0.6494 15.035
300 3CH6 NAP 0.00000002099 0.6494 15.035
301 4K26 NDP 0.000000003931 0.63217 15.2174
302 4K26 SFF 0.00000001619 0.62474 15.2174
303 5L4S 6KX 0.0000003045 0.57076 15.2778
304 5L4S NAP 0.0000003045 0.57076 15.2778
305 5L53 NAP 0.000000303 0.52154 15.2778
306 1VL0 NAI 0.00000147 0.51547 15.2778
307 3QV1 NAD 0.001205 0.40861 15.8537
308 4O1M NAD 0.000005302 0.51001 17.0139
309 2F5Z FAD 0.007156 0.40422 17.1875
310 1GZ6 NAI 0.00000009544 0.55827 17.7083
311 5L4L NAP 0.0000002625 0.53748 17.7083
312 5L4L 7OX 0.000009894 0.51116 17.7083
313 4J36 FAD 0.001704 0.41812 18.75
314 4J36 1HR 0.003374 0.41741 18.75
315 1HDO NAP 0.00002747 0.48923 19.4175
316 3GGO ENO 0.0008316 0.43981 19.4444
317 3GGO NAI 0.0008316 0.43981 19.4444
318 1FK8 NAD 0.000000001038 0.62887 19.4553
319 2DKN NAI 0.0000000002594 0.6722 20.7843
320 1XSE NDP 0.0000000009248 0.67608 21.6949
321 2Q46 NAP 0.0000001059 0.57282 25.6917
322 4YAG NAI 0.00000002014 0.62617 27.4306
323 1N5D NDP 0.0000002594 0.56223 27.7778
324 4Q9N NAI 0.000001721 0.53064 28.1879
325 1ZBQ NAD 0.0000000236 0.60445 29.5139
326 4J7U NAP 0.0000005215 0.56944 29.8611
327 4J7U YTZ 0.0000005215 0.56944 29.8611
328 3RJ5 NAD 0.0000002179 0.57821 31.4961
329 2BD0 NAP 0.000000002426 0.64261 31.9672
330 1OAA OAA 0.002802 0.45004 32.0463
331 3TN7 NJP 0.00254 0.43836 35.0195
332 2GDZ NAD 0.0004305 0.46959 35.9551
333 1Z6Z NAP 0.0000004382 0.55144 36.5248
334 1W8D NAP 0.0000000006651 0.62833 37.7483
335 1W73 NAP 0.000000001056 0.62151 37.7483
336 4FC7 COA 0.00000004372 0.61266 38.6282
337 4FC7 NAP 0.00000004372 0.61266 38.6282
338 4D42 NAP 0.0000006084 0.57633 39.0071
339 4D42 W0I 0.0000006084 0.57633 39.0071
340 1W6U NAP 0.000000001051 0.6204 39.0728
341 2BGM NAJ 0.02117 0.41999 39.2086
342 2PD4 DCN 0.000004643 0.52095 39.6364
343 2PD4 NAD 0.000005324 0.51863 39.6364
344 3ZV6 NAD 0.00409 0.44083 39.8577
345 3ZV6 4HB 0.004303 0.44083 39.8577
346 3V1U NAD 0.001224 0.44427 39.9306
347 4OSP NAP 0.0000000000812 0.69141 40.3042
348 3OIG NAD 0.03957 0.40866 40.6015
349 4O0L NDP 0.000000000428 0.66919 40.7273
350 3GEG NAD 0.001295 0.44642 41.2955
351 1BDB NAD 0.01009 0.44239 41.5162
352 1JA9 NDP 0.001193 0.48453 41.6058
353 1NNU TCT 0.00003703 0.52544 41.6667
354 1NNU NAD 0.00003567 0.52544 41.6667
355 3WXB NDP 0.00000007785 0.56109 41.9355
356 1U7T TDT 0.000000004287 0.65136 42.1456
357 1E3W NAD 0.00000000535 0.62464 42.1456
358 1U7T NAD 0.000000008779 0.60778 42.1456
359 1E6W NAD 0.000000003726 0.61834 42.6923
360 1QG6 NAD 0.000002719 0.54203 42.9119
361 1QG6 TCL 0.000002719 0.54203 42.9119
362 5CG1 NAD BBN 0.000003561 0.55563 43.4028
363 4OHU NAD 0.000004671 0.54559 43.4028
364 4OHU 2TK 0.000004671 0.54559 43.4028
365 1NFQ NAI 0.000000001564 0.64997 43.4615
366 2Q2V NAD 0.0001341 0.49561 43.5294
367 2WYV NAD 0.000007466 0.50433 43.6782
368 2JAH NDP 0.00000001774 0.60702 43.7247
369 4KWI NAP 0.0000409 0.52759 43.7262
370 4KWI 1TJ 0.00004372 0.52759 43.7262
371 1IY8 NAD 0.00000000189 0.64439 43.8202
372 4ITU 1HS 0.000000005413 0.64908 43.8662
373 4ITU NAI 0.000000001895 0.64908 43.8662
374 3OJF IMJ 0.00000303 0.53737 43.9689
375 3OJF NDP 0.000001918 0.53598 43.9689
376 2JAP NDP 0.000000006206 0.60105 44.1296
377 1G0N PHH 0.0000296 0.53504 44.1696
378 1G0N NDP 0.00002951 0.53112 44.1696
379 1X1T NAD 0.0008441 0.49289 44.2308
380 5ITV NAI 0.00000000037 0.67162 44.3137
381 3ICC NAP 0.00003759 0.51765 44.3137
382 3VZS NAP 0.00000001645 0.633 44.358
383 3VZS CAA 0.00000006495 0.63214 44.358
384 3QWI CUE 0.0000000003325 0.69578 44.4444
385 3QWI NAP 0.0000000001019 0.69578 44.4444
386 3A28 NAD 0.000000003792 0.61815 44.5736
387 4FN4 NAD 0.0000000007 0.65843 44.8819
388 1AE1 NAP 0.000000001478 0.65326 45.0549
389 2ZAT NAP 0.00000004646 0.58872 45.3846
390 5EPO NAP 0.0000003603 0.55469 45.4198
391 4ZA2 NAD 0.000000007154 0.61736 45.4545
392 1XG5 NAP 0.000000004741 0.62904 45.5197
393 2DTX BMA 0.001019 0.46523 45.8333
394 2RH4 EMO 0.0008163 0.47579 45.8484
395 3AFN NAP 0.0000000004067 0.675 46.124
396 1ZEM NAD 0.000000002316 0.62248 46.1832
397 3NUG NAD 0.0000000005959 0.66367 46.5587
398 5T2U NAP 0.0000000004973 0.67162 46.7742
399 1VL8 NAP 0.000000001747 0.60391 46.8165
400 3O03 NAP 0.001597 0.44106 46.875
401 2AE2 PTO 0.0000000009703 0.67525 46.9231
402 2AE2 NAP 0.0000000009703 0.67525 46.9231
403 2EWM NAD 0.001043 0.45477 46.988
404 3AY6 NAI 0.000000005592 0.63921 47.2119
405 3AY6 BGC 0.00000002161 0.63578 47.2119
406 1O5I NAD 0.000005683 0.46709 47.3896
407 1ZK4 NAP 0.002436 0.47496 47.4104
408 1ZK4 AC0 0.002436 0.47496 47.4104
409 1H5Q NAP 0.0000000001717 0.68444 47.5472
410 2CFC NAD 0.000000001773 0.64043 47.6
411 2WSB NAD 0.000000014 0.62904 47.6378
412 1XKQ NDP 0.000000002391 0.64516 47.8571
413 2B4Q NAP 0.007862 0.41622 48.1884
414 3D3W NAP 0.000000003414 0.63916 48.3607
415 1PR9 NAP 0.000571 0.46869 48.3607
416 3U4C NDP 0.001936 0.44057 48.3986
417 4NBW NAD 0.00000001627 0.59786 48.6381
418 4QED NAP 0.00000001143 0.61202 48.7903
419 3OID NDP 0.00000000006647 0.70552 48.8372
420 4NBT NAD 0.000000002861 0.63252 49.1667
421 2AG5 NAD 0.0000003887 0.55343 49.187
422 1GEE NAD 0.000000003876 0.61749 49.4253
423 4NBU NAI 0.0000000007343 0.66018 50
Pocket No.: 3; Query (leader) PDB : 4CM4; Ligand: 4NR; 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: 4cm4.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4CM4; 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: 4cm4.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4CM4; Ligand: 4NR; Similar sites found: 48
This union binding pocket(no: 5) in the query (biounit: 4cm4.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QSN COA 0.03038 0.40038 1.85185
2 3FV1 DYH 0.0222 0.4089 1.95312
3 3A7R LAQ 0.03811 0.40925 2.08333
4 4L2I FAD 0.03704 0.4123 2.43056
5 4D79 ATP 0.02574 0.40246 2.53623
6 4GLL NAD 0.03539 0.40913 2.77778
7 2J4D FAD 0.0359 0.40421 2.77778
8 1LLU NAD 0.04168 0.40378 2.77778
9 4TQG NDP 0.01581 0.42674 2.78638
10 2ORV 4TA 0.0188 0.41352 2.99145
11 2VHW NAI 0.01581 0.43152 3.125
12 5FJN FAD 0.04701 0.41056 3.47222
13 1VYP TNF 0.01707 0.41828 3.81944
14 3FC4 EDO 0.02781 0.42955 4.16667
15 2FR1 NDP 0.02932 0.41548 4.16667
16 1ZMD NAI 0.02672 0.40969 4.16667
17 5JFS 6K0 0.04078 0.40819 4.16667
18 5FVJ ACO 0.0321 0.40619 4.21687
19 1W4R TTP 0.02461 0.40933 4.61538
20 4G6I RS3 0.01341 0.43464 5.20833
21 5U8U FAD 0.04805 0.42623 5.55556
22 1YKF NAP 0.04275 0.40349 6.25
23 2P6W FLC 0.0211 0.40099 6.57277
24 2E5A LAQ 0.03731 0.40122 7.63889
25 4XDZ NDP 0.04259 0.40098 7.63889
26 3AI7 TPP 0.004165 0.45547 7.98611
27 5ECP ATP 0.01316 0.44713 9.02778
28 1Z4O GL1 0.01306 0.40945 10.7639
29 4IO2 GLU 0.0146 0.40664 12.0968
30 2Q1W NAD 0.0351 0.41044 12.5
31 4K26 SFF 0.04293 0.40768 15.2174
32 4K26 NDP 0.03861 0.40414 15.2174
33 1XSE NDP 0.008019 0.45224 21.6949
34 4YAG NAI 0.01463 0.43875 27.4306
35 4FC7 NAP 0.03001 0.42039 38.6282
36 4FC7 COA 0.03001 0.42039 38.6282
37 1W6U HXC 0.02172 0.41172 39.0728
38 4OSP 2V4 0.009648 0.40796 40.3042
39 1U7T TDT 0.00288 0.47788 42.1456
40 1U7T NAD 0.03442 0.40664 42.1456
41 1NFQ NAI 0.03342 0.41111 43.4615
42 2WYV NAD 0.02284 0.41741 43.6782
43 3NUG NAD 0.02584 0.41345 46.5587
44 2AE2 NAP 0.02272 0.42807 46.9231
45 2AE2 PTO 0.02272 0.42807 46.9231
46 3AY6 NAI 0.02485 0.42297 47.2119
47 2WSB NAD 0.02929 0.41866 47.6378
48 4NBW NAD 0.009792 0.43557 48.6381
Pocket No.: 6; Query (leader) PDB : 4CM4; Ligand: 4NR; 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: 4cm4.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4CM4; 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: 4cm4.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4CM4; Ligand: 4NR; 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: 4cm4.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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