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Receptor
PDB id Resolution Class Description Source Keywords
4CLO 1.88 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 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
XP0 B:1270;
C:1270;
A:1270;
D:1270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.19 uM
303.361 C18 H17 N5 c1ccc...
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 D: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
4CLO 1.88 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 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 4CLO Ki = 0.19 uM XP0 C18 H17 N5 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 4CLO Ki = 0.19 uM XP0 C18 H17 N5 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 4CLO Ki = 0.19 uM XP0 C18 H17 N5 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XP0; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 XP0 1 1
2 JUO 0.44 0.867925
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 : 4CLO; Ligand: XP0; Similar sites found with APoc: 38
This union binding pocket(no: 1) in the query (biounit: 4clo.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 3NTY NAP 1.73611
2 3NTY 5P3 1.73611
3 4KYS VIB 2.08333
4 5NII FAD 2.43056
5 4I6H 1C8 2.77778
6 1JS3 PLP 142 3.125
7 4XF6 LIP 3.2967
8 4XF6 INS 3.2967
9 4XF6 ADP 3.2967
10 2XCG XCG 3.47222
11 2OFV 242 3.97112
12 1ESM COA 4.11392
13 6C4N NAP 4.16667
14 1N7G GDR 4.16667
15 4B0T ADP 4.16667
16 2FR1 NDP 4.16667
17 4PVD NDP 4.86111
18 1Z82 NDP 4.86111
19 4ITM ATP 5.07937
20 2YG3 FAD 5.29801
21 1BWO LPC 5.55556
22 5U98 1KX 6.4982
23 5N2I NAP 7.63889
24 4U7W NDP 7.98611
25 5WLB GNP 8.43373
26 2Q1W NAD 12.5
27 1WPQ NAD 14.2361
28 3MTX PGT 17.2185
29 2Y8E GNP 17.3184
30 5LEF GTP 19.697
31 1XSE NDP 21.6949
32 5GWT SIN 34.1727
33 5GWT NAD 34.1727
34 1W6U HXC 39.0728
35 4KWI 1TJ 43.7262
36 4KWI NAP 43.7262
37 1ZK4 AC0 47.4104
38 1ZK4 NAP 47.4104
Pocket No.: 2; Query (leader) PDB : 4CLO; Ligand: NAP; Similar sites found with APoc: 568
This union binding pocket(no: 2) in the query (biounit: 4clo.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 3QDL FMN None
3 3GU3 SAH 1.05634
4 1SL6 GAL NDG FUC 1.08696
5 4XUC SAM 1.37615
6 4XUC 43G 1.37615
7 1ZGA SAH 1.38889
8 2IXB A2G 1.38889
9 2IXB NAD 1.38889
10 5E8J SAH 1.38889
11 5E9W SAH 1.38889
12 5D4V SAH 1.49254
13 6A0S HSE 1.73611
14 6A0S NDP 1.73611
15 2G5C NAD 1.77936
16 3KO0 TFP 1.9802
17 5WHU SIA GAL GLC 2.01342
18 3B1F NAD 2.08333
19 5F5N NAD 2.08333
20 4XB2 NDP 2.08333
21 6FLZ MMA 2.08333
22 3WQQ IB3 2.08333
23 3WQQ NDP 2.08333
24 3T31 DCQ 2.08333
25 3T31 FAD 2.08333
26 4KP7 1UQ 2.08333
27 4KP7 NAP 2.08333
28 1HYH NAD 2.08333
29 1VKO NAD 2.08333
30 2CDU ADP 2.08333
31 2O4C NAD 2.08333
32 3I6I NDP 2.08333
33 4XB2 HSE 2.08333
34 2YVJ NAI 2.08333
35 1KYZ SAH 2.08333
36 5JE8 NAD 2.08333
37 3CMC NAD 2.08333
38 2JL1 NAP 2.09059
39 3A4T SFG 2.18978
40 3HVJ 705 2.26244
41 2YY7 NAD 2.43056
42 4ZVV GN0 2.43056
43 1WVG APR 2.43056
44 4ZVV NAD 2.43056
45 1V6A TRE 2.43056
46 1PJS NAD 2.43056
47 9LDT NAD 2.43056
48 9LDB NAD 2.43056
49 1E3I CXF 2.43056
50 1U1I NAD 2.43056
51 2ZJ1 NAD 2.43056
52 2ZJ1 ARJ 2.43056
53 1O6Z NAD 2.43056
54 3B20 NAD 2.43056
55 6CEP OXM 2.43056
56 6CEP NAD 2.43056
57 1GQ2 NAP 2.43056
58 1HDG NAD 2.43056
59 4AVV GHE 2.45098
60 4AVV CD 2.45098
61 2F1K NAP 2.50896
62 2XVM SAH 2.51256
63 5Z21 NAI 2.51397
64 4D79 ATP 2.53623
65 1XCL SAH 2.55319
66 3CBG SAH 2.58621
67 4GLL NAD 2.77778
68 1KEW NAD 2.77778
69 1KEW TYD 2.77778
70 1F8G NAD 2.77778
71 1UP7 NAD 2.77778
72 1UWK URO 2.77778
73 1UWK NAD 2.77778
74 3L9W AMP 2.77778
75 3L9W GSH 2.77778
76 4OPC FDA 2.77778
77 4OPC PGT 2.77778
78 1LLU NAD 2.77778
79 2DFV NAD 2.77778
80 1X87 NAD 2.77778
81 4TQG NDP 2.78638
82 5YRG BGC GLC 2.8169
83 4C2W ANP 2.86738
84 2DC1 NAD 2.9661
85 5X68 FAD 3.06905
86 5N5D SAM 3.09735
87 3A4V PYR 3.125
88 3A4V NAD 3.125
89 2VHW NAI 3.125
90 1NVM NAD 3.125
91 4LHD GLY 3.125
92 1H9A NAP 3.125
93 2JHP SAH 3.125
94 4DFU QUE 3.125
95 2C7G FAD 3.125
96 2C7G ODP 3.125
97 3L4S 3PG 3.125
98 3L4S NAD 3.125
99 1J5P NAD 3.16206
100 1I2B UPG 3.21782
101 1I2B USQ 3.21782
102 1I2B NAD 3.21782
103 4NYT PC 3.22581
104 2VT3 ATP 3.25581
105 1SW1 PBE 3.27273
106 1PL6 NAD 3.47222
107 3ICS ADP 3.47222
108 3ICT ADP 3.47222
109 3H5N ATP 3.47222
110 1CER NAD 3.47222
111 1E1M FAD 3.47222
112 1E1M NAP 3.47222
113 1PL6 572 3.47222
114 5OCM NAP 3.47222
115 5OCQ CIT 3.50877
116 1F5V FMN 3.75
117 1R6D DAU 3.81944
118 1BXK NAD 3.81944
119 5YEC ATP 3.81944
120 5NUF NAD 3.81944
121 1LTH NAD 3.81944
122 1V59 NAD 3.81944
123 5LD5 NAD 3.81944
124 5NUE NAD 3.81944
125 4OM8 NAD 3.81944
126 1GR0 NAD 3.81944
127 4AP3 FAD 3.81944
128 4AP3 NAP 3.81944
129 1R6D NAD 3.81944
130 4RQU NAD 3.81944
131 2I7C AAT 3.88693
132 1E6E FAD 3.90625
133 6GAS FAD 3.92749
134 3DUW SAH 4.03587
135 1P77 ATR 4.04412
136 2FR1 NDP 4.16667
137 5ZEC NAP 4.16667
138 1N7G NDP 4.16667
139 1N7G GDR 4.16667
140 5MSO NAP 4.16667
141 3VPH OXM 4.16667
142 3VPH NAD 4.16667
143 5KKA 6V0 4.16667
144 1SC6 NAD 4.16667
145 6BII NAP 4.16667
146 6C4N NAP 4.16667
147 6H8S FSZ 4.16667
148 3KB6 NAD 4.16667
149 1TE2 PGA 4.16667
150 5A04 NDP 4.16667
151 5A04 BGC 4.16667
152 2FWP ICR 4.37158
153 4PIV NDP 4.39394
154 5A1T NAI 4.51389
155 5A1T OXM 4.51389
156 3ABI NAD 4.51389
157 2C5A NAD 4.51389
158 2C5A GDC 4.51389
159 2GZ3 NAP 4.51389
160 5ZI2 NAD 4.51389
161 4L8V NAP 4.51389
162 3TTM PUT 4.51389
163 1LDM NAD 4.51389
164 5ZI2 ADP 4.51389
165 6AIN FAD 4.51389
166 1WDK NAD 4.51389
167 3X01 AMP 4.51389
168 1SAY PYR 4.51389
169 4Y9D NAI 4.51389
170 3O7W SAM 4.51389
171 4TXI FAD 4.51389
172 2BRY FAD 4.51389
173 4PVD NDP 4.86111
174 5OJL TXP 4.86111
175 3NJ4 AFX 4.86111
176 3NJ4 NAD 4.86111
177 1J0X NAD 4.86111
178 1HKU NAD 4.86111
179 3V1Y NAD 4.86111
180 3LZW FAD 4.86111
181 4UCI SAM 4.86111
182 3RFV NAI 4.86891
183 3RFV 15L 4.86891
184 1APZ ASP 4.96454
185 1WMA NDP 5.07246
186 1WMA AB3 5.07246
187 3QX9 ATP 5.07246
188 5T85 44G 5.11628
189 5K4W NAI 5.20833
190 5K4W THR 5.20833
191 1GV0 NAD 5.20833
192 2B4R NAD 5.20833
193 5AOV NAP 5.20833
194 3HQ9 OXL 5.20833
195 2B4R AES 5.20833
196 4PLG OXM 5.20833
197 4PLG NAI 5.20833
198 5IN4 6CK 5.21978
199 5IN4 GDP 5.21978
200 5IN4 NAP 5.21978
201 5L95 AMP 5.37634
202 4PLT NAI 5.43807
203 4PLT OXM 5.43807
204 3WV8 ATP 5.50459
205 3KO8 NAD 5.55556
206 1BW9 NAD 5.55556
207 1GUZ NAD 5.55556
208 1DKU AP2 5.55556
209 1UDB NAD 5.55556
210 1UDB UFG 5.55556
211 1X7D ORN 5.55556
212 1X7D NAD 5.55556
213 5M90 JIF 5.55556
214 5JAQ NAI 5.55556
215 6D6Y SAH 5.55556
216 1L7E NAI 5.55556
217 4KOA NDP 5.70571
218 1LSS NAD 5.71429
219 2BKA NDP 5.78512
220 5V6F MAN BMA MAN 5.7971
221 4XQC 13D 5.89474
222 4XQC NAD 5.89474
223 1RKX NAD 5.90278
224 4HXY NDP 5.90278
225 2V6G NAP 5.90278
226 2C29 DQH 5.90278
227 2C29 NAP 5.90278
228 2CVQ NDP 5.90278
229 3H9E NAD 5.90278
230 1RM0 D6P 5.90278
231 1RM0 NAI 5.90278
232 1YKJ FAD 5.90278
233 1YKJ PHB 5.90278
234 1WP4 NDP 5.90278
235 1V8B NAD 5.90278
236 4WNP 3RJ 5.92335
237 3G2O SAM 6.02007
238 3FSY SCA 6.0241
239 2WA2 SAM 6.15942
240 3LU1 NAD 6.25
241 5MLR NAP 6.25
242 5MLR GRQ 6.25
243 1PZG A3D 6.25
244 1X14 NAD 6.25
245 1SB8 NAD 6.25
246 1SB8 UD2 6.25
247 4ZGS NAD 6.25
248 3O9Z NAD 6.25
249 3O9Z AKG 6.25
250 1Q0H FOM 6.25
251 3OJO NAD 6.25
252 1Q0H NDP 6.25
253 6C4T NA7 6.25
254 3OND NAD 6.25
255 3OND ADN 6.25
256 1ZQ9 SAM 6.31579
257 3JWH SAH 6.45161
258 1OC2 TDX 6.59722
259 1OC2 NAD 6.59722
260 1JQ3 AAT 6.59722
261 1EZ4 NAD 6.59722
262 1GTE FAD 6.59722
263 3AB1 FAD 6.59722
264 1O0S NAI 6.59722
265 4RDH AMP 6.59722
266 5T9F TYR 6.64207
267 5T9F NAP 6.64207
268 5T9E NAP 6.64207
269 1B8U NAD 6.68693
270 1B8U OAA 6.68693
271 1KYQ NAD 6.93431
272 4ZRN NAD 6.94444
273 4ZRN UPG 6.94444
274 1RPN NDP 6.94444
275 2PK3 A2R 6.94444
276 2HJR APR 6.94444
277 1T26 NAI 6.94444
278 1T26 GBD 6.94444
279 2A92 NAI 6.94444
280 3UOY FAD 6.94444
281 3UOY NAP 6.94444
282 5ERG SAM 6.94444
283 5M67 3D1 6.94444
284 5M67 NAD 6.94444
285 1Q9I FAD 6.94444
286 1Q9I TEO 6.94444
287 5M67 ADE 6.94444
288 2DT5 NAD 7.109
289 2DBZ NAP 7.18563
290 1UXG FUM 7.29167
291 1UXG NAD 7.29167
292 5XNC MTA 7.29167
293 1LDN NAD 7.29167
294 4J4H NAI 7.33591
295 4J4H 1J1 7.33591
296 4JK3 NAD 7.33591
297 1TZD ADP 7.63636
298 4J1Q NDP 7.63889
299 4EUE NAI 7.63889
300 5TEF GTG 7.63889
301 5UR0 NAD 7.63889
302 6A3J SOE 7.63889
303 6A3J NAI 7.63889
304 4NEC SAH 7.95455
305 4U7W NDP 7.98611
306 1D7O NAD 7.98611
307 1D7O TCL 7.98611
308 5XWV NDP 7.98611
309 5DF1 NAP 7.98611
310 5DF1 58X 7.98611
311 5XWV 8H6 7.98611
312 5MZI FYK 7.98611
313 5MZI FAD 7.98611
314 3A16 PXO 7.98611
315 3GCZ SAM 8.15603
316 2D2I NAP 8.1579
317 2XYQ SAH 8.19672
318 1Z45 NAD 8.33333
319 1GY8 NAD 8.33333
320 1EQ2 NAP 8.33333
321 5BJX NAD 8.33333
322 5BJX UDP 8.33333
323 1U8X NAD 8.33333
324 1XK5 TPG 8.33333
325 1SOW NAD 8.53659
326 1DCP HBI 8.65385
327 6BWL NAD 8.68056
328 1RJW ETF 8.68056
329 1V35 NAI 8.68056
330 2PV7 NAD 8.68056
331 5ME4 HP4 8.75912
332 1EK6 NAI 9.02778
333 1EK6 UPG 9.02778
334 2UYQ SAM 9.02778
335 3OA2 NAD 9.02778
336 4CJN QNZ 9.02778
337 6DNT NAD 9.375
338 5MDH NAD 9.375
339 4MDH NAD 9.375
340 4GKV NAD 9.375
341 1E5Q NDP 9.375
342 3H8V ATP 9.375
343 4E13 NAD 9.54064
344 1VM6 NAD 9.64912
345 2GN4 UD1 9.72222
346 2GN4 NDP 9.72222
347 5N6C NAD 9.72222
348 3CIF NAD 9.72222
349 3CIF G3H 9.72222
350 3ORF NAD 9.96016
351 1ORR NAD 10.0694
352 1TI7 NAP 10.0694
353 2VUT NAD 10.0694
354 5ZZ6 ADP 10.0962
355 5ZZ6 NAD 10.0962
356 5X2N ALA 10.1382
357 1A5Z NAD 10.3448
358 4R1S NAP 10.7639
359 6EL3 NAP 10.7639
360 2Q1S NAI 11.1111
361 3GFB NAD 11.1111
362 5UAV TFB 11.1111
363 5UAV NDP 11.1111
364 5YRJ BGC GLC 11.2676
365 5YRM BGC GLC 11.2676
366 5GT9 NAP 11.4068
367 5Y1G NAD 11.4583
368 5Y1G AKB 11.4583
369 4G5H NAP 11.4583
370 2IZ1 ATR 11.4583
371 4G5H UD7 11.4583
372 6AA8 NAD 11.4583
373 1Y1P NMN AMP PO4 11.8056
374 3A06 NDP 11.8056
375 2PZM NAD 11.8056
376 2PZM UDP 11.8056
377 3A06 FOM 11.8056
378 4E5N NAD 11.8056
379 3WMX NAD 12.1528
380 2EXX NAP 12.1528
381 2Q1W NAD 12.5
382 2GSD NAD 12.5
383 4Z0H NAD 12.8472
384 2X6T NAP 13.1944
385 5DN9 NAD 13.1944
386 6C4M NAP 13.1944
387 2HK9 ATR 13.1944
388 2OOR NAD 13.2184
389 1E7S NAP 13.5417
390 2Y6Q FAD 13.5417
391 2Y6Q I7T 13.5417
392 2NAD NAD 13.5417
393 1DSS NAD 13.8889
394 2HMT NAI 13.8889
395 4D3F NAP 13.8889
396 2VYN NAD 13.8889
397 2GUD MAN 13.9344
398 2NU5 NAG 13.9344
399 1HDR NAD 14.3443
400 5Z75 NAD 14.5833
401 3O26 NDP 14.9306
402 3CH6 NAP 15.035
403 3CH6 311 15.035
404 4K26 NDP 15.2174
405 4K26 SFF 15.2174
406 5L53 NAP 15.2778
407 1VL0 NAI 15.2778
408 5L4S 6KX 15.2778
409 5L4S NAP 15.2778
410 5WP5 SAH 15.2778
411 1MFI FHC 15.7895
412 3QV1 NAD 15.8537
413 5O98 NAP 17.0139
414 4O1M NAD 17.0139
415 1GZ6 NAI 17.7083
416 5L4L NAP 17.7083
417 5L4L 7OX 17.7083
418 2FKA BEF 17.8295
419 1SNY NAP 17.9775
420 2JJQ SAH 18.0556
421 5OOH NAP 19.4175
422 5OOH 9ZZ 19.4175
423 3GGO ENO 19.4444
424 3GGO NAI 19.4444
425 1FK8 NAD 19.4553
426 4ZU3 4SD 20.7048
427 3KIF GDL 20.7547
428 2DKN NAI 20.7843
429 5WQP NCA 20.9402
430 5WQP NAP 20.9402
431 4YAC NAI 21.2121
432 5I7S E9P 21.3768
433 5I7S NAD 21.3768
434 1XSE NDP 21.6949
435 5EES NAP 21.8623
436 5G4L NDP 22.028
437 3KIH GDL 23.7113
438 2Q46 NAP 25.6917
439 1A27 NAP 26.7361
440 3HB5 NAP 26.7361
441 4YAG NAI 27.4306
442 1N5D NDP 27.7778
443 4Q9N NAI 28.1879
444 5TC4 NAD 28.4722
445 1ZBQ NAD 29.5139
446 4J7U NAP 29.8611
447 4J7U YTZ 29.8611
448 3RJ5 NAD 31.4961
449 2BD0 NAP 31.9672
450 1OAA OAA 32.0463
451 5GWT NAD 34.1727
452 5GWT SIN 34.1727
453 3TN7 NJP 35.0195
454 2GDZ NAD 35.9551
455 1Z6Z NAP 36.5248
456 1W8D NAP 37.7483
457 1W73 NAP 37.7483
458 4FC7 NAP 38.6282
459 4FC7 COA 38.6282
460 4D42 NAP 39.0071
461 4D42 W0I 39.0071
462 1W6U NAP 39.0728
463 2BGM NAJ 39.2086
464 2PD4 NAD 39.6364
465 2PD4 DCN 39.6364
466 3ZV6 4HB 39.8577
467 3ZV6 NAD 39.8577
468 3V1U NAD 39.9306
469 4OSP NAP 40.3042
470 3OIG NAD 40.6015
471 5OVL NAP 40.625
472 5EJ2 NAD 40.625
473 4O0L NDP 40.7273
474 3GEG NAD 41.2955
475 1BDB NAD 41.5162
476 1JA9 NDP 41.6058
477 1NNU NAD 41.6667
478 1NNU TCT 41.6667
479 3WXB NDP 41.9355
480 1U7T TDT 42.1456
481 1U7T NAD 42.1456
482 1E3W NAD 42.1456
483 3RKR NAP 42.3664
484 5YSS NAD 42.5781
485 6F9Q NAD 42.6471
486 1E6W NAD 42.6923
487 5Z2L NDP 42.8571
488 1QG6 TCL 42.9119
489 1QG6 NAD 42.9119
490 4OHU 2TK 43.4028
491 4OHU NAD 43.4028
492 5CG1 NAD BBN 43.4028
493 1NFQ NAI 43.4615
494 2Q2V NAD 43.5294
495 2WYV NAD 43.6782
496 1HDC CBO 43.7008
497 2JAH NDP 43.7247
498 4KWI NAP 43.7262
499 4KWI 1TJ 43.7262
500 1IY8 NAD 43.8202
501 4ITU NAI 43.8662
502 4ITU 1HS 43.8662
503 3OJF NDP 43.9689
504 3OJF IMJ 43.9689
505 1YXM ADE 44.0972
506 2JAP NDP 44.1296
507 1UZN NAP 44.1296
508 1G0N NDP 44.1696
509 1G0N PHH 44.1696
510 1X1T NAD 44.2308
511 3ICC NAP 44.3137
512 3VZS NAP 44.358
513 3VZS CAA 44.358
514 3QWI NAP 44.4444
515 3QWI CUE 44.4444
516 3A28 NAD 44.5736
517 4FN4 NAD 44.8819
518 5OJI NAP 45
519 5OJI ISN 45
520 1AE1 NAP 45.0549
521 5O42 BGC 45.2555
522 5O42 9JW 45.2555
523 5O42 NAD 45.2555
524 5B4T NAD 45.3846
525 5B4T 3HR 45.3846
526 2ZAT NAP 45.3846
527 5EPO NAP 45.4198
528 4ZA2 NAD 45.4545
529 1XG5 NAP 45.5197
530 4RF2 NAP 45.5882
531 5WUW NAP 45.6446
532 5OVK NDP 45.7031
533 2DTX BMA 45.8333
534 2RH4 EMO 45.8484
535 6CI9 NAP 45.9459
536 3AFN NAP 46.124
537 1ZEM NAD 46.1832
538 3NUG NAD 46.5587
539 1UAY ADN 46.6942
540 5T2U NAP 46.7742
541 1VL8 NAP 46.8165
542 3O03 NAP 46.875
543 2AE2 NAP 46.9231
544 2AE2 PTO 46.9231
545 2EWM NAD 46.988
546 4URF NAD 47.1774
547 3AY6 NAI 47.2119
548 3AY6 BGC 47.2119
549 1O5I NAD 47.3896
550 1ZK4 NAP 47.4104
551 1ZK4 AC0 47.4104
552 1H5Q NAP 47.5472
553 2CFC NAD 47.6
554 2WSB NAD 47.6378
555 1XKQ NDP 47.8571
556 5FFF 5XC 47.8599
557 5FFF NAP 47.8599
558 2B4Q NAP 48.1884
559 3D3W NAP 48.3607
560 1PR9 NAP 48.3607
561 3U4C NDP 48.3986
562 4NBW NAD 48.6381
563 4QED NAP 48.7903
564 3OID NDP 48.8372
565 4NBT NAD 49.1667
566 2AG5 NAD 49.187
567 1GEE NAD 49.4253
568 5FEU NAP 49.6528
569 4NBU NAI 50
Pocket No.: 3; Query (leader) PDB : 4CLO; Ligand: XP0; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 4clo.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4F2Q QUS 2.71318
2 1N7G NDP 4.16667
3 5K7K 6RJ 5.20833
4 2FXD DR7 7.07071
5 5KF9 ACO 7.29167
6 2PZM NAD 11.8056
7 2PZM UDP 11.8056
8 3ZV6 4HB 39.8577
9 1U7T TDT 42.1456
10 5OJI ISN 45
Pocket No.: 4; Query (leader) PDB : 4CLO; Ligand: NAP; Similar sites found with APoc: 148
This union binding pocket(no: 4) in the query (biounit: 4clo.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5TWB FAD 1.04167
2 2WPB ZZI 1.04167
3 5ULP KB1 1.49254
4 5OC1 FAD 1.73611
5 5AYV NAP 1.73611
6 2D7I UDP 1.73611
7 5O2N FLC 1.73611
8 2QZZ NAP 1.73611
9 1FUR MLT 2.08333
10 3E1T FAD 2.08333
11 5YU3 NAD 2.08333
12 5YU3 PRO 2.08333
13 3WLE NAD 2.08333
14 2CDU FAD 2.08333
15 3NYC FAD 2.08333
16 3NYC IAR 2.08333
17 6F3M NAD 2.08333
18 4KFU ACP 2.35849
19 5CAE COA 2.43056
20 3B1J NAD 2.43056
21 5CAE SIN 2.43056
22 4OOE FOM 2.43056
23 1GPE FAD 2.43056
24 2Q7V FAD 2.43056
25 4OOE NDP 2.43056
26 3CGD NAD 2.43056
27 3CGB FAD 2.43056
28 5O9F 9ON 2.43056
29 5O9F NAD 2.43056
30 3W9F I3P 2.69231
31 3MB5 SAM 2.7451
32 5H81 NAP 2.77778
33 1H2B NAJ 2.77778
34 1OMO NAD 2.77778
35 6FDF SAH 2.77778
36 3C1O NAP 3.11526
37 1MV8 NAD 3.125
38 1BXG NAD 3.125
39 2IF8 ADP 3.125
40 5MPT SAH 3.125
41 4CNK FAD 3.32481
42 5Z2F NAP 3.39623
43 2P41 SAH 3.47222
44 5BUK FAD 3.47222
45 5BVA FAD 3.47222
46 3GGF GVD 3.47222
47 2ATJ BHO 3.47222
48 5YAK FMN 3.47222
49 5K0A FAD 3.47222
50 4Z4P SAH 3.61446
51 3EVG SAH 3.63636
52 2W5Z SAH 3.64583
53 6G7N DGL 3.81944
54 5X9D 80F 3.81944
55 5J5Z FAD 3.81944
56 1V59 FAD 3.81944
57 2HQM FAD 3.81944
58 1GZ4 ATP 3.81944
59 1R18 SAH 3.96476
60 2W68 SIA GAL BGC 4.10256
61 5CUQ NSC 4.11985
62 3SQP FAD 4.16667
63 2RAB FAD 4.16667
64 2B5W NAP 4.16667
65 2RAB NAD 4.16667
66 5Z20 NAI 4.16667
67 1GET NAP 4.16667
68 3FPZ AHZ 4.16667
69 5U5G NAP 4.16667
70 2FZW NAD 4.16667
71 5MW4 5JU 4.16667
72 4RSL FAD 4.51389
73 3NKS FAD 4.51389
74 1KOL NAD 4.51389
75 1JNR FAD 4.66667
76 3LZW NAP 4.86111
77 2NU8 COA 4.86111
78 1MUU NAD 4.86111
79 1H82 FAD 4.87288
80 1H82 GZZ 4.87288
81 1EJ0 SAM 5
82 5JJR SAH 5.20833
83 5KOX FAD 5.55556
84 5KOX RFP 5.55556
85 1C1X NAD 5.55556
86 5WGR FAD 5.55556
87 2IVD FAD 5.55556
88 2I3G NAP 5.55556
89 5U8U FAD 5.55556
90 4W6Z 8ID 5.55556
91 1RYI GOA 5.55556
92 1RYI FAD 5.55556
93 2QA1 FAD 5.55556
94 1RM4 NDP 5.63798
95 4CJX NAP 5.64263
96 2QRK AMP 5.90278
97 2JHF NAD 6.14973
98 4D04 NAP 6.25
99 4D04 FAD 6.25
100 5HSA FAS 6.25
101 5GSN NAP 6.59722
102 5GSN FAD 6.59722
103 1DJN ADP 6.59722
104 1XF1 CIT 6.59722
105 3TWO NDP 6.94444
106 1U3U NAD 6.94444
107 1U3U BNF 6.94444
108 4GK9 MAN BMA MAN MAN MAN 7.16846
109 5KVS NAP 7.29167
110 5XVH NAP 7.29167
111 5YB7 ORN 7.29167
112 5YB7 FAD 7.29167
113 4MOP 2H5 7.29167
114 1EBF NAD 7.63889
115 2GKS ADP 7.63889
116 4P83 U5P 7.69231
117 3BAZ NAP 7.98611
118 5Y77 FAD 7.98611
119 5KMS NAD 7.98611
120 1CF2 NAP 8.33333
121 1D1T NAD 8.68056
122 5JY6 NAD 9.02778
123 5TOW ADN 9.375
124 5TOW NAI 9.375
125 6GAR FAD 9.72222
126 2GCG NDP 9.72222
127 5J60 FAD 10.0694
128 4X9M FAD 10.4167
129 2R4J FAD 11.1111
130 2R4J 13P 11.1111
131 1GAD NAD 11.8056
132 1V47 ADX 11.8056
133 4K5S PM0 12.1528
134 4K5S FAD 12.1528
135 1C3V NDP 12.2449
136 3LKZ SFG 12.8472
137 4JDR FAD 12.8472
138 3R75 PYR 12.8472
139 4EIP FAD 12.8472
140 1DLJ NAI 13.5417
141 1DLJ UGA 13.5417
142 4XYB NDP 14.2361
143 3LTW HLZ 14.5833
144 2F5Z FAD 17.1875
145 4J36 FAD 18.75
146 4J36 1HR 18.75
147 2VTD LKM 19.0972
148 4URF 1PS 47.1774
Pocket No.: 5; Query (leader) PDB : 4CLO; Ligand: NAP; Similar sites found with APoc: 31
This union binding pocket(no: 5) in the query (biounit: 4clo.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4BWL MN9 1.04167
2 3HAD NAD 1.73611
3 4DSG FAD 1.73611
4 4DSG UDP 1.73611
5 6F3N NAD 2.08333
6 6F3N ADN 2.08333
7 4RF7 ARG 2.43056
8 3RNM FAD 2.43056
9 5HXI FAD 2.43056
10 1WK8 VMS 2.57732
11 3FXU TSU 2.77778
12 4BHL ARG 3.125
13 4NZ6 DGL 3.81944
14 2PT9 2MH 3.81944
15 1XX4 BAM 4.98084
16 1YQZ FAD 5.20833
17 6F7L FAD 5.55556
18 2XZ9 PYR 5.90278
19 2RGJ FAD 5.90278
20 2XVE FAD 5.90278
21 4WOE 3S5 6.25
22 5MIT FAD 6.94444
23 5MIT NAP 6.94444
24 4JNA FAD 7.29167
25 3KLJ FAD 8.31169
26 1RP0 AHZ 8.68056
27 5YAP 8S0 9.375
28 5YAP NAI 9.375
29 2BMB PMM 9.72222
30 4ZRB COA 10.9489
31 5XHA FRU 11.1111
Pocket No.: 6; Query (leader) PDB : 4CLO; Ligand: XP0; Similar sites found with APoc: 9
This union binding pocket(no: 6) in the query (biounit: 4clo.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2WQP WQP 1.38889
2 2QZZ EMF 1.73611
3 2QZZ NAP 1.73611
4 1YRB GDP 1.9084
5 5IL1 SAM 3.81944
6 3FV3 IVA VAL VAL STA ALA STA 6.94444
7 1OAA OAA 32.0463
8 5OJI NAP 45
9 2RH4 EMO 45.8484
Pocket No.: 7; Query (leader) PDB : 4CLO; Ligand: NAP; Similar sites found with APoc: 10
This union binding pocket(no: 7) in the query (biounit: 4clo.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3SUC ATP 2.77778
2 3KYF 5GP 5GP 3.8961
3 2UVO NAG 4.09357
4 2UVO NDG 4.09357
5 2UXR ICT 5.20833
6 1L7N AF3 6.63507
7 5KTI TRE 6X6 8.05369
8 3TY3 GGG 9.375
9 3EJ0 11X 10.7143
10 1HYE NAP 12.5
Pocket No.: 8; Query (leader) PDB : 4CLO; Ligand: XP0; Similar sites found with APoc: 7
This union binding pocket(no: 8) in the query (biounit: 4clo.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4H6Q FAD 2.08333
2 2VVL FAD 2.43056
3 2VVM FAD 2.43056
4 5J6C FMN 3.48259
5 2JB2 PHE 4.86111
6 2JB2 FAD 4.86111
7 3R5Y F42 6.12245
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