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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: 123
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 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CM8; Ligand: IZ9; Similar sites found with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 4cm8.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6F5W KG1 0.694444
2 1QPB TPP 1.73611
3 4QWT ACD 2.08333
4 5LW0 AR6 3.4632
5 3LJU IP9 3.47222
6 2FR1 NDP 4.16667
7 3RFV 15L 4.86891
8 2IHK CSF 5.20833
9 5ITZ GTP 5.90278
10 2C29 DQH 5.90278
11 2C29 NAP 5.90278
12 5DUS APR 7.7381
13 5XWV 8H6 7.98611
14 5XWV NDP 7.98611
15 3AI7 TPP 7.98611
16 1OYB HBA 8
17 3CH6 311 15.035
18 3CH6 NAP 15.035
19 4K26 SFF 15.2174
20 1XSE NDP 21.6949
21 3HB5 NAP 26.7361
22 3HB5 E2B 26.7361
23 3RJ5 NAD 31.4961
24 1OAA OAA 32.0463
25 5GWT SIN 34.1727
26 5GWT NAD 34.1727
27 4FC7 COA 38.6282
28 4FC7 NAP 38.6282
29 1W6U HXC 39.0728
30 3ZV6 NAD 39.8577
31 4OSP 2V4 40.3042
32 1U7T TDT 42.1456
33 4KWI 1TJ 43.7262
34 4KWI NAP 43.7262
35 4ITU NAI 43.8662
36 1G0N PHH 44.1696
37 1G0N NDP 44.1696
38 3VZS NAP 44.358
39 3VZS CAA 44.358
40 5B4T NAD 45.3846
41 5B4T 3HR 45.3846
42 2DTX BMA 45.8333
43 2RH4 EMO 45.8484
44 6CI9 F3V 45.9459
45 6CI9 NAP 45.9459
46 3NUG NAD 46.5587
47 2AE2 NAP 46.9231
48 2AE2 PTO 46.9231
49 3AY6 BGC 47.2119
50 3AY6 NAI 47.2119
51 1ZK4 NAP 47.4104
52 2WSB NAD 47.6378
53 5FFF NAP 47.8599
54 4NBW NAD 48.6381
55 1GEE NAD 49.4253
Pocket No.: 2; Query (leader) PDB : 4CM8; Ligand: IZ9; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 4cm8.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y7P RIP 2.24215
2 4PIV 2W4 4.39394
3 1DUV PSQ 4.86111
4 1QX4 FAD 5.83942
5 1SB8 UD2 6.25
6 3EF0 ALF 6.25
7 2VGD XYP XYP 11.4679
8 2Q1W NAD 12.5
9 3ZV6 4HB 39.8577
10 4ITU 1HS 43.8662
11 3AI3 SOL 44.4867
12 5OJI ISN 45
13 1ZK4 AC0 47.4104
Pocket No.: 3; Query (leader) PDB : 4CM8; Ligand: NAP; Similar sites found with APoc: 762
This union binding pocket(no: 3) in the query (biounit: 4cm8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 3QDL FMN None
3 2WPB ZZI 1.04167
4 4BWL MN9 1.04167
5 5TWB FAD 1.04167
6 3GU3 SAH 1.05634
7 1SL6 GAL NDG FUC 1.08696
8 4XUC SAM 1.37615
9 4XUC 43G 1.37615
10 1ZGA SAH 1.38889
11 2IXB A2G 1.38889
12 2IXB NAD 1.38889
13 5E8J SAH 1.38889
14 5E9W SAH 1.38889
15 1NYT NAP 1.47601
16 5D4V SAH 1.49254
17 6A0S HSE 1.73611
18 6A0S NDP 1.73611
19 5OC1 FAD 1.73611
20 3HAD NAD 1.73611
21 1YJQ NAP 1.73611
22 2G5C NAD 1.77936
23 3KO0 TFP 1.9802
24 5F5N NAD 2.08333
25 4XB2 NDP 2.08333
26 1HYH NAD 2.08333
27 3B1F NAD 2.08333
28 3E1T FAD 2.08333
29 2O4C NAD 2.08333
30 2YVJ NAI 2.08333
31 3T31 FAD 2.08333
32 3T31 DCQ 2.08333
33 3I6I NDP 2.08333
34 1KYZ SAH 2.08333
35 2CDU ADP 2.08333
36 3CMC NAD 2.08333
37 3WQQ NDP 2.08333
38 3WQQ IB3 2.08333
39 1VKO NAD 2.08333
40 4XB2 HSE 2.08333
41 2CDU FAD 2.08333
42 1FUR MLT 2.08333
43 3NYC IAR 2.08333
44 3NYC FAD 2.08333
45 5JE8 NAD 2.08333
46 4KP7 NAP 2.08333
47 4KP7 1UQ 2.08333
48 3K7M FAD 2.08333
49 5YU3 PRO 2.08333
50 5YU3 NAD 2.08333
51 2YVF FAD 2.08333
52 2YVF NAD 2.08333
53 3WLE NAD 2.08333
54 6F3M NAD 2.08333
55 2JL1 NAP 2.09059
56 5I39 FAD 2.20588
57 3HVJ 705 2.26244
58 3VKX T3 2.29885
59 2YY7 NAD 2.43056
60 4ZVV GN0 2.43056
61 4ZVV NAD 2.43056
62 1WVG APR 2.43056
63 1V6A TRE 2.43056
64 1PJS NAD 2.43056
65 9LDB NAD 2.43056
66 9LDT NAD 2.43056
67 1O6Z NAD 2.43056
68 1E3I CXF 2.43056
69 6CEP NAD 2.43056
70 6CEP OXM 2.43056
71 1U1I NAD 2.43056
72 2ZJ1 ARJ 2.43056
73 2ZJ1 NAD 2.43056
74 2Q7V FAD 2.43056
75 4RF7 ARG 2.43056
76 3RNM FAD 2.43056
77 5EZ7 FAD 2.43056
78 1GPE FAD 2.43056
79 5CAE COA 2.43056
80 5HXI FAD 2.43056
81 1PN0 FAD 2.43056
82 3B1J NAD 2.43056
83 1PN0 IPH 2.43056
84 3OZ2 FAD 2.43056
85 3GMB FAD 2.43056
86 5HXI 5HN 2.43056
87 5CAE SIN 2.43056
88 4DPL NAP 2.43056
89 3CGD FAD 2.43056
90 6F97 FAD 2.43056
91 4OOE FOM 2.43056
92 1GQ2 NAP 2.43056
93 3CGD NAD 2.43056
94 3CGD COA 2.43056
95 2VVL FAD 2.43056
96 3CGB FAD 2.43056
97 4OOE NDP 2.43056
98 1PS9 FAD 2.43056
99 3B20 NAD 2.43056
100 1HDG NAD 2.43056
101 4AVV CD 2.45098
102 4AVV GHE 2.45098
103 2F1K NAP 2.50896
104 2XVM SAH 2.51256
105 5Z21 NAI 2.51397
106 4D79 ATP 2.53623
107 3CBG SAH 2.58621
108 3W9F I3P 2.69231
109 3MB5 SAM 2.7451
110 4GLL NAD 2.77778
111 1KEW NAD 2.77778
112 1KEW TYD 2.77778
113 1F8G NAD 2.77778
114 1UWK URO 2.77778
115 1UWK NAD 2.77778
116 4OPC PGT 2.77778
117 4OPC FDA 2.77778
118 2DFV NAD 2.77778
119 3L9W AMP 2.77778
120 1UP7 NAD 2.77778
121 5H81 NAP 2.77778
122 1X87 NAD 2.77778
123 1LLU NAD 2.77778
124 1H2B NAJ 2.77778
125 2Z3Y F2N 2.77778
126 1OMO NAD 2.77778
127 3CTY FAD 2.77778
128 3L9W GSH 2.77778
129 4TQG NDP 2.78638
130 4C2W ANP 2.86738
131 2DC1 NAD 2.9661
132 5X68 FAD 3.06905
133 5N5D SAM 3.09735
134 5ZW3 SAH 3.11111
135 3C1O NAP 3.11526
136 3A4V PYR 3.125
137 3A4V NAD 3.125
138 2VHW NAI 3.125
139 1NVM NAD 3.125
140 4LHD GLY 3.125
141 2C7G FAD 3.125
142 2C7G ODP 3.125
143 1H9A NAP 3.125
144 1MV8 NAD 3.125
145 2IF8 ADP 3.125
146 5EOW FAD 3.125
147 1BXG NAD 3.125
148 1J5P NAD 3.16206
149 1I2B USQ 3.21782
150 1I2B UPG 3.21782
151 1I2B NAD 3.21782
152 2VT3 ATP 3.25581
153 1SW1 PBE 3.27273
154 4CNK FAD 3.32481
155 3ICS ADP 3.47222
156 3ICT ADP 3.47222
157 5BUK FAD 3.47222
158 5BVA FAD 3.47222
159 5OCM NAP 3.47222
160 1E1M NAP 3.47222
161 1E1M FAD 3.47222
162 3H5N ATP 3.47222
163 1PL6 NAD 3.47222
164 1PL6 572 3.47222
165 5K0A FAD 3.47222
166 1CER NAD 3.47222
167 1REO FAD 3.47222
168 2P41 SAH 3.47222
169 1YY5 FAD 3.47222
170 1RSG FAD 3.47222
171 2E5V FAD 3.47222
172 5FJN FAD 3.47222
173 5FJN BE2 3.47222
174 5YAK FMN 3.47222
175 3EVG SAH 3.63636
176 1R6D NAD 3.81944
177 1R6D DAU 3.81944
178 1BXK NAD 3.81944
179 5YEC ATP 3.81944
180 5NUF NAD 3.81944
181 5NUE NAD 3.81944
182 1LTH NAD 3.81944
183 6G7N DGL 3.81944
184 4AP3 FAD 3.81944
185 4AP3 NAP 3.81944
186 5LD5 NAD 3.81944
187 4RQU NAD 3.81944
188 5X9D 80F 3.81944
189 1V59 NAD 3.81944
190 4OM8 NAD 3.81944
191 5J5Z FAD 3.81944
192 1V59 FAD 3.81944
193 1GR0 NAD 3.81944
194 5BRT FAD 3.81944
195 5BRT CH9 3.81944
196 2HQM FAD 3.81944
197 4MIG G3F 3.81944
198 1GZ4 ATP 3.81944
199 5TS5 FAD 3.81944
200 5KZD RCJ 3.81944
201 4ZCC NAI 3.81944
202 4ZCC FAD 3.81944
203 1A99 PUT 3.81944
204 1E6E FAD 3.90625
205 6GAS FAD 3.92749
206 1R18 SAH 3.96476
207 3DUW SAH 4.03587
208 1P77 ATR 4.04412
209 6AR9 3L4 4.04412
210 5ZEC NAP 4.16667
211 2FR1 NDP 4.16667
212 1N7G NDP 4.16667
213 5MSO NAP 4.16667
214 1N7G GDR 4.16667
215 3VPH NAD 4.16667
216 3VPH OXM 4.16667
217 5KKA 6V0 4.16667
218 6BII NAP 4.16667
219 3KB6 NAD 4.16667
220 6C4N NAP 4.16667
221 2B5W NAP 4.16667
222 3SQP FAD 4.16667
223 5Z20 NAI 4.16667
224 3FPZ AHZ 4.16667
225 2RAB NAD 4.16667
226 1SC6 NAD 4.16667
227 1GET NAP 4.16667
228 5U5G NAP 4.16667
229 5A04 BGC 4.16667
230 2RAB FAD 4.16667
231 5A04 NDP 4.16667
232 1TE2 PGA 4.16667
233 2FZW NAD 4.16667
234 1GET FAD 4.16667
235 4M52 FAD 4.16667
236 2A8X FAD 4.16667
237 3QVP FAD 4.16667
238 5JVB 2PO 4.28571
239 2FWP ICR 4.37158
240 4PIV NDP 4.39394
241 5A1T NAI 4.51389
242 3ABI NAD 4.51389
243 5A1T OXM 4.51389
244 2GZ3 NAP 4.51389
245 5ZI2 NAD 4.51389
246 2C5A GDC 4.51389
247 2C5A NAD 4.51389
248 3TTM PUT 4.51389
249 4L8V NAP 4.51389
250 5ZI2 ADP 4.51389
251 6AIN FAD 4.51389
252 1SAY PYR 4.51389
253 2BRY FAD 4.51389
254 4TXI FAD 4.51389
255 3NKS FAD 4.51389
256 1LDM NAD 4.51389
257 4Y9D NAI 4.51389
258 1MO9 KPC 4.51389
259 1MO9 FAD 4.51389
260 3X01 AMP 4.51389
261 4RSL FAD 4.51389
262 5VN0 FAD 4.51389
263 1WDK NAD 4.51389
264 3O7W SAM 4.51389
265 4JLS 3ZE 4.60526
266 1JNR FAD 4.66667
267 1FUT 2GP 4.71698
268 4PVD NDP 4.86111
269 5OJL TXP 4.86111
270 3V1Y NAD 4.86111
271 3LZW FAD 4.86111
272 3LZW NAP 4.86111
273 1HKU NAD 4.86111
274 3NJ4 AFX 4.86111
275 3NJ4 NAD 4.86111
276 1J0X NAD 4.86111
277 2JB2 PHE 4.86111
278 2JB2 FAD 4.86111
279 4BV6 FAD 4.86111
280 3TTN SPD 4.86111
281 1ZK7 FAD 4.86111
282 1MUU NAD 4.86111
283 2NU8 COA 4.86111
284 3RFV NAI 4.86891
285 3RFV 15L 4.86891
286 1H82 FAD 4.87288
287 1H82 GZZ 4.87288
288 1WMA AB3 5.07246
289 1WMA NDP 5.07246
290 3QX9 ATP 5.07246
291 5T85 44G 5.11628
292 5K4W THR 5.20833
293 5K4W NAI 5.20833
294 4PLG OXM 5.20833
295 4PLG NAI 5.20833
296 1GV0 NAD 5.20833
297 5AOV NAP 5.20833
298 2B4R NAD 5.20833
299 5JCA FAD 5.20833
300 5JCA NDP 5.20833
301 2B4R AES 5.20833
302 3LAD FAD 5.20833
303 1YQZ FAD 5.20833
304 4BG4 ARG 5.20833
305 5IN4 6CK 5.21978
306 5IN4 GDP 5.21978
307 5IN4 NAP 5.21978
308 2YG3 FAD 5.29801
309 5L95 AMP 5.37634
310 4PLT NAI 5.43807
311 4PLT OXM 5.43807
312 3WV8 ATP 5.50459
313 3KO8 NAD 5.55556
314 1DKU AP2 5.55556
315 5JAQ NAI 5.55556
316 1GUZ NAD 5.55556
317 5KOX RFP 5.55556
318 5KOX FAD 5.55556
319 1UDB UFG 5.55556
320 1UDB NAD 5.55556
321 2QA1 FAD 5.55556
322 5WGR FAD 5.55556
323 1BW9 NAD 5.55556
324 2IVD FAD 5.55556
325 6F7L FAD 5.55556
326 5M90 JIF 5.55556
327 1C1X NAD 5.55556
328 5U8U FAD 5.55556
329 3G5S FAD 5.55556
330 2IID FAD 5.55556
331 2IID PHE 5.55556
332 1X7D ORN 5.55556
333 1X7D NAD 5.55556
334 1RYI FAD 5.55556
335 2I3G NAP 5.55556
336 1RYI GOA 5.55556
337 6D6Y SAH 5.55556
338 1LUA NAP 5.57491
339 1RM4 NDP 5.63798
340 4CJX NAP 5.64263
341 4KOA NDP 5.70571
342 1LSS NAD 5.71429
343 1XHC FAD 5.72207
344 2BKA NDP 5.78512
345 4XQC 13D 5.89474
346 4XQC NAD 5.89474
347 1RKX NAD 5.90278
348 4HXY NDP 5.90278
349 2V6G NAP 5.90278
350 2C29 NAP 5.90278
351 2C29 DQH 5.90278
352 2CVQ NDP 5.90278
353 1YKJ FAD 5.90278
354 1YKJ PHB 5.90278
355 3H9E NAD 5.90278
356 1RM0 D6P 5.90278
357 1V8B NAD 5.90278
358 1RM0 NAI 5.90278
359 2QRK AMP 5.90278
360 2RGJ FAD 5.90278
361 4YMH SAH 5.90278
362 1WP4 NDP 5.90278
363 4FWE FAD 5.90452
364 3G2O SAM 6.02007
365 3FSY SCA 6.0241
366 2JHF NAD 6.14973
367 2WA2 SAM 6.15942
368 1SB8 UD2 6.25
369 1SB8 NAD 6.25
370 3LU1 NAD 6.25
371 5MLR NAP 6.25
372 5MLR GRQ 6.25
373 1PZG A3D 6.25
374 4ZGS NAD 6.25
375 1X14 NAD 6.25
376 6FHO FAD 6.25
377 2DKH 3HB 6.25
378 3O9Z NAD 6.25
379 3O9Z AKG 6.25
380 2DKH FAD 6.25
381 3OND NAD 6.25
382 3OND ADN 6.25
383 5G3U FDA 6.25
384 5HSA FAS 6.25
385 5G3U ITW 6.25
386 4WOE 3S5 6.25
387 6C4T NA7 6.25
388 4IV9 FAD 6.25
389 4D04 FAD 6.25
390 4D04 NAP 6.25
391 3OJO NAD 6.25
392 1D4D FAD 6.25
393 5N0J FAD 6.25
394 1Q0H NDP 6.25
395 1Q0H FOM 6.25
396 1ZQ9 SAM 6.31579
397 3JWH SAH 6.45161
398 4GUS FAD 6.45161
399 4GUT FAD 6.45161
400 1OC2 TDX 6.59722
401 1OC2 NAD 6.59722
402 3AB1 FAD 6.59722
403 1JQ3 AAT 6.59722
404 1GTE FAD 6.59722
405 3AXB PRO 6.59722
406 3AXB FAD 6.59722
407 1EZ4 NAD 6.59722
408 5GSN FAD 6.59722
409 5GSN NAP 6.59722
410 4KRG SAH 6.59722
411 1DJN ADP 6.59722
412 2AJH MET 6.63265
413 5T9F TYR 6.64207
414 5T9F NAP 6.64207
415 5T9E NAP 6.64207
416 1B8U OAA 6.68693
417 1B8U NAD 6.68693
418 1KYQ NAD 6.93431
419 4ZRN NAD 6.94444
420 4ZRN UPG 6.94444
421 1RPN NDP 6.94444
422 2HJR APR 6.94444
423 2PK3 A2R 6.94444
424 1T26 NAI 6.94444
425 1T26 GBD 6.94444
426 3UOY NAP 6.94444
427 3UOY FAD 6.94444
428 2A92 NAI 6.94444
429 5MIT FAD 6.94444
430 5MIT NAP 6.94444
431 5M67 3D1 6.94444
432 5M67 NAD 6.94444
433 5M67 ADE 6.94444
434 5ERG SAM 6.94444
435 1U3U NAD 6.94444
436 1U3U BNF 6.94444
437 3TWO NDP 6.94444
438 2DT5 NAD 7.109
439 2DBZ NAP 7.18563
440 1UXG NAD 7.29167
441 1UXG FUM 7.29167
442 1LDN NAD 7.29167
443 5XNC MTA 7.29167
444 5YB7 ORN 7.29167
445 5YB7 FAD 7.29167
446 5XVH NAP 7.29167
447 5KVS NAP 7.29167
448 4JNA FAD 7.29167
449 4MOP 2H5 7.29167
450 3S5W FAD 7.29167
451 1KJ8 GAR 7.29167
452 4B63 NAP 7.29167
453 4B63 ORN 7.29167
454 4B63 FAD 7.29167
455 2CUL FAD 7.32759
456 4J4H 1J1 7.33591
457 4J4H NAI 7.33591
458 4JK3 NAD 7.33591
459 1TZD ADP 7.63636
460 4J1Q NDP 7.63889
461 4EUE NAI 7.63889
462 5UR0 NAD 7.63889
463 1EBF NAD 7.63889
464 6A3J NAI 7.63889
465 6A3J SOE 7.63889
466 4NEC SAH 7.95455
467 4U7W NDP 7.98611
468 5XWV NDP 7.98611
469 5XWV 8H6 7.98611
470 5DF1 58X 7.98611
471 5DF1 NAP 7.98611
472 1D7O TCL 7.98611
473 1D7O NAD 7.98611
474 5MZI FAD 7.98611
475 5MZI FYK 7.98611
476 3BAZ NAP 7.98611
477 5Y77 FAD 7.98611
478 5KMS NAD 7.98611
479 3GCZ SAM 8.15603
480 2D2I NAP 8.1579
481 3KLJ FAD 8.31169
482 5BJX NAD 8.33333
483 5BJX UDP 8.33333
484 1Z45 NAD 8.33333
485 1GY8 NAD 8.33333
486 1EQ2 NAP 8.33333
487 1U8X NAD 8.33333
488 4NTC FAD 8.33333
489 1CF2 NAP 8.33333
490 1SOW NAD 8.53659
491 1DCP HBI 8.65385
492 6BWL NAD 8.68056
493 1V35 NAI 8.68056
494 1RJW ETF 8.68056
495 2PV7 NAD 8.68056
496 1D1T NAD 8.68056
497 1RP0 AHZ 8.68056
498 1EK6 UPG 9.02778
499 1EK6 NAI 9.02778
500 2UYQ SAM 9.02778
501 3OA2 NAD 9.02778
502 5JY6 NAD 9.02778
503 4CJN QNZ 9.02778
504 6DNT NAD 9.375
505 5MDH NAD 9.375
506 4MDH NAD 9.375
507 4GKV NAD 9.375
508 1E5Q NDP 9.375
509 5TOW NAI 9.375
510 5TOW ADN 9.375
511 3H8V ATP 9.375
512 4E13 NAD 9.54064
513 2GN4 UD1 9.72222
514 2GN4 NDP 9.72222
515 5N6C NAD 9.72222
516 6GAR FAD 9.72222
517 3CIF NAD 9.72222
518 3CIF G3H 9.72222
519 4YRY FAD 9.72222
520 4YRY NAD 9.72222
521 3ORF NAD 9.96016
522 2GAG NAD 10
523 1ORR NAD 10.0694
524 5J60 FAD 10.0694
525 1TI7 NAP 10.0694
526 2VUT NAD 10.0694
527 5ZZ6 NAD 10.0962
528 5ZZ6 ADP 10.0962
529 5X2N ALA 10.1382
530 1A5Z NAD 10.3448
531 3AD8 NAD 10.3448
532 4X9M FAD 10.4167
533 5J32 IPM 10.4167
534 3EJ0 11X 10.7143
535 4R1S NAP 10.7639
536 6EL3 NAP 10.7639
537 4YSX FAD 10.8974
538 2Q1S NAI 11.1111
539 3GFB NAD 11.1111
540 1FP1 SAH 11.1111
541 5UAV TFB 11.1111
542 5UAV NDP 11.1111
543 2R4J FAD 11.1111
544 2R4J 13P 11.1111
545 5GT9 NAP 11.4068
546 4G5H UD7 11.4583
547 4G5H NAP 11.4583
548 5Y1G AKB 11.4583
549 5Y1G NAD 11.4583
550 2IZ1 ATR 11.4583
551 6AA8 NAD 11.4583
552 5TUF TDC 11.4583
553 5TUF FAD 11.4583
554 1Y1P NMN AMP PO4 11.8056
555 2PZM UDP 11.8056
556 2PZM NAD 11.8056
557 3A06 NDP 11.8056
558 3A06 FOM 11.8056
559 1GAD NAD 11.8056
560 4E5N NAD 11.8056
561 3WMX NAD 12.1528
562 2EXX NAP 12.1528
563 4K5S FAD 12.1528
564 4K5S PM0 12.1528
565 3AYI FAD 12.1528
566 3AYI HCI 12.1528
567 5ODQ FAD 12.1528
568 2Q1W NAD 12.5
569 2GSD NAD 12.5
570 1HYE NAP 12.5
571 4JDR FAD 12.8472
572 4Z0H NAD 12.8472
573 4EIP FAD 12.8472
574 2X6T NAP 13.1944
575 2HK9 ATR 13.1944
576 5DN9 NAD 13.1944
577 6C4M NAP 13.1944
578 2OOR NAD 13.2184
579 1E7S NAP 13.5417
580 2Y6Q FAD 13.5417
581 2Y6Q I7T 13.5417
582 2NAD NAD 13.5417
583 1DLJ UGA 13.5417
584 1DLJ NAI 13.5417
585 4D3F NAP 13.8889
586 1DSS NAD 13.8889
587 2HMT NAI 13.8889
588 2VYN NAD 13.8889
589 4XYB NDP 14.2361
590 1HDR NAD 14.3443
591 5Z75 NAD 14.5833
592 3O26 NDP 14.9306
593 3CH6 311 15.035
594 3CH6 NAP 15.035
595 4K26 NDP 15.2174
596 4K26 SFF 15.2174
597 1VL0 NAI 15.2778
598 5L53 NAP 15.2778
599 5L4S NAP 15.2778
600 5L4S 6KX 15.2778
601 5WP5 SAH 15.2778
602 1FMB HYB 15.3846
603 3QV1 NAD 15.8537
604 1DQN IMU 16.087
605 5O98 NAP 17.0139
606 4O1M NAD 17.0139
607 2F5Z FAD 17.1875
608 1GZ6 NAI 17.7083
609 5L4L NAP 17.7083
610 5L4L 7OX 17.7083
611 1SNY NAP 17.9775
612 2JJQ SAH 18.0556
613 5TCI MLI 18.4028
614 4J36 FAD 18.75
615 4J36 1HR 18.75
616 2VTD LKM 19.0972
617 5OOH 9ZZ 19.4175
618 5OOH NAP 19.4175
619 3GGO ENO 19.4444
620 3GGO NAI 19.4444
621 1FK8 NAD 19.4553
622 4ZU3 4SD 20.7048
623 3KIF GDL 20.7547
624 2DKN NAI 20.7843
625 5WQP NAP 20.9402
626 5WQP NCA 20.9402
627 4YAC NAI 21.2121
628 5I7S NAD 21.3768
629 5I7S E9P 21.3768
630 1XSE NDP 21.6949
631 5EES NAP 21.8623
632 5G4L NDP 22.028
633 2Q46 NAP 25.6917
634 3HB5 NAP 26.7361
635 1A27 NAP 26.7361
636 4YAG NAI 27.4306
637 1N5D NDP 27.7778
638 4Q9N NAI 28.1879
639 1ZBQ NAD 29.5139
640 4J7U YTZ 29.8611
641 4J7U NAP 29.8611
642 3RJ5 NAD 31.4961
643 2BD0 NAP 31.9672
644 1OAA OAA 32.0463
645 5GWT NAD 34.1727
646 5GWT SIN 34.1727
647 3TN7 NJP 35.0195
648 2GDZ NAD 35.9551
649 1Z6Z NAP 36.5248
650 1W8D NAP 37.7483
651 1W73 NAP 37.7483
652 4FC7 COA 38.6282
653 4FC7 NAP 38.6282
654 4D42 W0I 39.0071
655 4D42 NAP 39.0071
656 1W6U NAP 39.0728
657 2BGM NAJ 39.2086
658 2PD4 NAD 39.6364
659 2PD4 DCN 39.6364
660 3ZV6 4HB 39.8577
661 3ZV6 NAD 39.8577
662 3V1U NAD 39.9306
663 4OSP NAP 40.3042
664 3OIG NAD 40.6015
665 5OVL NAP 40.625
666 5EJ2 NAD 40.625
667 4O0L NDP 40.7273
668 3GEG NAD 41.2955
669 1BDB NAD 41.5162
670 1JA9 NDP 41.6058
671 1NNU NAD 41.6667
672 1NNU TCT 41.6667
673 3WXB NDP 41.9355
674 1U7T TDT 42.1456
675 1U7T NAD 42.1456
676 1E3W NAD 42.1456
677 3RKR NAP 42.3664
678 5YSS NAD 42.5781
679 6F9Q NAD 42.6471
680 1E6W NAD 42.6923
681 5Z2L NDP 42.8571
682 1QG6 NAD 42.9119
683 1QG6 TCL 42.9119
684 5CG1 NAD BBN 43.4028
685 4OHU NAD 43.4028
686 4OHU 2TK 43.4028
687 1NFQ NAI 43.4615
688 2Q2V NAD 43.5294
689 2WYV NAD 43.6782
690 1HDC CBO 43.7008
691 2JAH NDP 43.7247
692 4KWI NAP 43.7262
693 4KWI 1TJ 43.7262
694 1IY8 NAD 43.8202
695 4ITU 1HS 43.8662
696 4ITU NAI 43.8662
697 3OJF NDP 43.9689
698 3OJF IMJ 43.9689
699 1YXM ADE 44.0972
700 2JAP NDP 44.1296
701 1UZN NAP 44.1296
702 1G0N NDP 44.1696
703 1G0N PHH 44.1696
704 1X1T NAD 44.2308
705 3ICC NAP 44.3137
706 3VZS NAP 44.358
707 3VZS CAA 44.358
708 3QWI CUE 44.4444
709 3QWI NAP 44.4444
710 3A28 NAD 44.5736
711 4FN4 NAD 44.8819
712 5OJI NAP 45
713 5OJI ISN 45
714 1AE1 NAP 45.0549
715 5O42 BGC 45.2555
716 5O42 NAD 45.2555
717 5O42 9JW 45.2555
718 5B4T 3HR 45.3846
719 5B4T NAD 45.3846
720 2ZAT NAP 45.3846
721 5EPO NAP 45.4198
722 4ZA2 NAD 45.4545
723 1XG5 NAP 45.5197
724 4RF2 NAP 45.5882
725 5WUW NAP 45.6446
726 5OVK NDP 45.7031
727 2DTX BMA 45.8333
728 2RH4 EMO 45.8484
729 6CI9 NAP 45.9459
730 3AFN NAP 46.124
731 1ZEM NAD 46.1832
732 3NUG NAD 46.5587
733 1UAY ADN 46.6942
734 5T2U NAP 46.7742
735 1VL8 NAP 46.8165
736 3O03 NAP 46.875
737 2AE2 PTO 46.9231
738 2AE2 NAP 46.9231
739 2EWM NAD 46.988
740 4URF NAD 47.1774
741 3AY6 NAI 47.2119
742 3AY6 BGC 47.2119
743 1O5I NAD 47.3896
744 1ZK4 NAP 47.4104
745 1ZK4 AC0 47.4104
746 1H5Q NAP 47.5472
747 2CFC NAD 47.6
748 2WSB NAD 47.6378
749 1XKQ NDP 47.8571
750 5FFF NAP 47.8599
751 5FFF 5XC 47.8599
752 2B4Q NAP 48.1884
753 1PR9 NAP 48.3607
754 3D3W NAP 48.3607
755 3U4C NDP 48.3986
756 4NBW NAD 48.6381
757 4QED NAP 48.7903
758 3OID NDP 48.8372
759 4NBT NAD 49.1667
760 2AG5 NAD 49.187
761 1GEE NAD 49.4253
762 5FEU NAP 49.6528
763 4NBU NAI 50
Pocket No.: 4; Query (leader) PDB : 4CM8; Ligand: NAP; Similar sites found with APoc: 45
This union binding pocket(no: 4) in the query (biounit: 4cm8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5AYV NAP 1.73611
2 6FLZ MMA 2.08333
3 3A4T SFG 2.18978
4 2VVM FAD 2.43056
5 1KEV NDP 2.43056
6 2JHP SAH 3.125
7 5MPT SAH 3.125
8 4NYT PC 3.22581
9 5U5N NAD 3.22581
10 5Z2F NAP 3.39623
11 3ICS FAD 3.47222
12 3GGF GVD 3.47222
13 3ICR FAD 3.47222
14 4Z4P SAH 3.61446
15 5JCM FAD 3.81944
16 5JCM ISD 3.81944
17 5JCM NAD 3.81944
18 5CUQ NSC 4.11985
19 4CS9 AMP 4.2328
20 5X20 NAD 4.51389
21 5GVR LMR 4.70085
22 1XX4 BAM 4.98084
23 3HQ9 OXL 5.20833
24 5JJR SAH 5.20833
25 1L7E NAI 5.55556
26 4W6Z 8ID 5.55556
27 5V6F MAN BMA MAN 5.7971
28 4WNP 3RJ 5.92335
29 1O0S NAI 6.59722
30 1LDN OXM 7.29167
31 1OMZ UD2 7.50853
32 6D5V FVY 8.38323
33 1VM6 NAD 9.64912
34 3P13 RIP 9.72222
35 2GCG NDP 9.72222
36 1NM5 NAD 11.33
37 4M1U A2G MBG 11.4286
38 1V47 ADX 11.8056
39 3LKZ SFG 12.8472
40 2QV7 ADP 12.8472
41 3R75 PYR 12.8472
42 2HK9 NAP 13.1944
43 1MFI FHC 15.7895
44 3KIH GDL 23.7113
45 5TC4 NAD 28.4722
Pocket No.: 5; Query (leader) PDB : 4CM8; Ligand: IZ9; Similar sites found with APoc: 15
This union binding pocket(no: 5) in the query (biounit: 4cm8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5C9P FUC 2.43056
2 4TQG NDP 2.78638
3 4ZRN NAD 6.94444
4 4U7W NDP 7.98611
5 1QFY NAP 9.41558
6 1QFY FAD 9.41558
7 1U7T NAD 42.1456
8 5YSS NAD 42.5781
9 1NFQ NAI 43.4615
10 5OJI NAP 45
11 5O42 BGC 45.2555
12 5O42 NAD 45.2555
13 5O42 9JW 45.2555
14 5T2U NAP 46.7742
15 5FFF 5XC 47.8599
Pocket No.: 6; Query (leader) PDB : 4CM8; Ligand: NAP; Similar sites found with APoc: 18
This union binding pocket(no: 6) in the query (biounit: 4cm8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5ULP KB1 1.49254
2 2D7I UDP 1.73611
3 4KFU ACP 2.35849
4 5LQ8 GB 2.83688
5 4DFU QUE 3.125
6 2ATJ BHO 3.47222
7 1F5V FMN 3.75
8 4UCI SAM 4.86111
9 1APZ ASP 4.96454
10 2CVZ NDP 5.90278
11 2CDC NAP 5.90278
12 2CDC XYS 5.90278
13 2CDC XYP 5.90278
14 5N2I NAP 7.63889
15 2FHE GSH 7.87037
16 2Q0L NAP 8.68056
17 1C3V NDP 12.2449
18 4UYF 73B 20.7792
Pocket No.: 7; Query (leader) PDB : 4CM8; Ligand: IZ9; Similar sites found with APoc: 3
This union binding pocket(no: 7) in the query (biounit: 4cm8.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4G6I RS3 5.20833
2 5EYP GTP 5.90278
3 4YAG NAI 27.4306
Pocket No.: 8; Query (leader) PDB : 4CM8; Ligand: NAP; Similar sites found with APoc: 6
This union binding pocket(no: 8) in the query (biounit: 4cm8.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1OGX EQU None
2 4AGS GSH 2.08333
3 6FDF SAH 2.77778
4 1P31 EPU 4.86111
5 1EJ0 SAM 5
6 1LVW TYD 7.98611
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