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Receptor
PDB id Resolution Class Description Source Keywords
2JAQ 2.3 Å EC: 2.7.1.76 STRUCTURE OF DEOXYADENOSINE KINASE FROM M. MYCOIDES WITH BOUND DCTP MYCOPLASMA MYCOIDES SUBSP. MYCOIDES SC KINASE TRANSFERASE DEOXYRIBONUCLEOSIDE KINASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF A BACTERIAL DEOXYADENOSINE KINASE REVEALS THE BASIS FOR SUBSTRATE SPECIFICITY. J.MOL.BIOL. V. 366 1615 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCP A:1202;
B:1202;
Valid;
Valid;
none;
none;
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467.157 C9 H16 N3 O13 P3 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JAQ 2.3 Å EC: 2.7.1.76 STRUCTURE OF DEOXYADENOSINE KINASE FROM M. MYCOIDES WITH BOUND DCTP MYCOPLASMA MYCOIDES SUBSP. MYCOIDES SC KINASE TRANSFERASE DEOXYRIBONUCLEOSIDE KINASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF A BACTERIAL DEOXYADENOSINE KINASE REVEALS THE BASIS FOR SUBSTRATE SPECIFICITY. J.MOL.BIOL. V. 366 1615 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JAQ - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JAQ - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JAQ - DCP C9 H16 N3 O13 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCP; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 DCP 1 1
2 YYY 0.884058 1
3 DC 0.760563 0.985714
4 DCM 0.760563 0.985714
5 DUT 0.609756 0.929577
6 CTP 0.609756 0.90411
7 HF4 0.609756 0.90411
8 LDC 0.605634 0.847222
9 DCZ 0.605634 0.847222
10 GTF 0.581395 0.891892
11 TTP 0.55814 0.891892
12 6U4 0.554348 0.921053
13 CDP 0.535714 0.90411
14 DUD 0.52381 0.929577
15 GCQ 0.511364 0.891892
16 8DG 0.505263 0.875
17 TYD 0.477273 0.891892
18 CPA 0.468468 0.85
19 DOC 0.464286 0.957747
20 7XL 0.462366 0.88
21 CXY 0.46 0.88
22 CGP 0.452174 0.841463
23 C2G 0.447917 0.891892
24 CAR 0.447059 0.890411
25 C 0.447059 0.890411
26 C5P 0.447059 0.890411
27 CDM 0.44 0.858974
28 C5G 0.435644 0.855263
29 8GD 0.43299 0.875
30 DTP 0.43299 0.831169
31 DU 0.430233 0.915493
32 UMP 0.430233 0.915493
33 CDC 0.43 0.77381
34 DGT 0.43 0.848101
35 DG DC 0.416 0.851852
36 TLO 0.415842 0.844156
37 DUP 0.414894 0.90411
38 UTP 0.413043 0.849315
39 0FX 0.411215 0.835443
40 8DD 0.41 0.835443
41 HF7 0.405941 0.820513
42 T3Q 0.40566 0.835443
43 T3F 0.40566 0.835443
44 C3P 0.402299 0.876712
45 C2P 0.402299 0.916667
46 DDN 0.402299 0.915493
47 DC DG 0.4 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JAQ; Ligand: DCP; Similar sites found with APoc: 376
This union binding pocket(no: 1) in the query (biounit: 2jaq.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5GVR LMR None
2 4YDS ATP None
3 1S3G AP5 None
4 3BOS CDP None
5 2A5J GDP None
6 2WIC GNP None
7 4WOP CTP None
8 1BG2 ADP 1.46341
9 3B7G ANP 1.46341
10 1YKI NFZ 1.46341
11 1YKI FMN 1.46341
12 1NN5 2DT 1.46341
13 1NN5 ANP 1.46341
14 3EC1 GDP 1.46341
15 5BQ5 ADP BEF 1.5873
16 4MKF AP5 1.95122
17 2DPY ADP 1.95122
18 1G41 ADP 1.95122
19 4J0Q GDP 2.43902
20 2GDJ ANP 2.43902
21 5W7Q GDP 2.43902
22 4WEI GLC GAL 2.43902
23 4R2I ANP 2.43902
24 1RYH GNP 2.46305
25 3H86 AP5 2.60417
26 1GOJ ADP 2.92683
27 2PZE ATP 2.92683
28 5M04 GDP 2.92683
29 3DKP ADP 2.92683
30 5G41 AP5 2.92683
31 1V8K ANP 2.92683
32 3TMK T5A 2.92683
33 4HSE ADP 2.92683
34 3WY9 GDP 2.92683
35 3WYA GDP 2.92683
36 1G7S GDP 2.92683
37 2ORV 4TA 2.92683
38 5N69 ADP 3.01508
39 1W4R TTP 3.07692
40 4DID GDP 3.10881
41 1A4R GNH 3.14136
42 1A4R GDP 3.14136
43 2WMO GTP 3.15789
44 2QQ0 ANP 3.26087
45 2QQ0 TMP 3.26087
46 2QQ0 ADP 3.26087
47 2QQ0 THM 3.26087
48 1DS6 GDP 3.33333
49 4WZ6 ATP 3.41463
50 3LRE ADP 3.41463
51 4AG5 ADP 3.41463
52 5TSH ADP 3.41463
53 5TSH ANP 3.41463
54 3EWA ANP 3.41463
55 5LLB 6YZ 3.41463
56 4IHQ ADP 3.41463
57 3DEF GDP 3.41463
58 5JCZ GDP 3.41463
59 2X7I CIT 3.41463
60 5VHC BEF ADP 3.41463
61 1VKJ A3P 3.41463
62 5A96 GTP 3.41463
63 2W58 ADP 3.46535
64 1G16 GDP 3.52941
65 1XX6 ADP 3.66492
66 1FZQ GDP 3.8674
67 2WHX ADP 3.90244
68 2XT3 ADP 3.90244
69 5U32 GDP 3.90244
70 4KFU ACP 3.90244
71 5ZXD ATP 3.90244
72 3TBK ANP 3.90244
73 1YQT ADP 3.90244
74 4PX9 ADP 3.90244
75 4KBF AMP 3.90244
76 5UIV ADP 3.90244
77 3P4X ADP 3.90244
78 6C90 ADP 3.90244
79 2JLR ANP 3.90244
80 4QOS ADP 3.90244
81 4NON GDP 3.90244
82 5KSZ GCP 3.90244
83 1Q19 SSC 3.90244
84 4KVA GTP 3.90244
85 3BER AMP 3.90244
86 3FVQ ATP 3.90244
87 4TL6 ANP 3.90244
88 5L7V GNL 3.90244
89 1UKZ ADP 3.94089
90 1Z0A GDP 4.02299
91 3PQC GDP 4.10256
92 1B0U ATP 4.19847
93 5KSP GDP 4.21053
94 2IYL GDP 4.22535
95 1G6H ADP 4.39024
96 1OXV ANP 4.39024
97 3TK1 GDP 4.39024
98 3MD0 GDP 4.39024
99 5FG3 GDP 4.39024
100 2YOH WMJ 4.39024
101 2ZFI ADP 4.39024
102 4B47 GDP 4.39024
103 1G6O ADP 4.39024
104 5XDR ADP 4.39024
105 4DCT GDP 4.39024
106 4LYA ATP 4.39024
107 5WC2 ADP 4.39024
108 5H4S RAM 4.39024
109 5H7K GDP 4.39024
110 2A9K GDP 4.39024
111 6B8B ADP 4.39024
112 1SVI GDP 4.61538
113 5E95 GDP 4.7619
114 5WLB GNP 4.81928
115 1WQ1 AF3 4.81928
116 1CLU DBG 4.81928
117 2GKS ADP 4.87805
118 4LC1 GDP 4.87805
119 2D2F ADP 4.87805
120 1DAR GDP 4.87805
121 2HCJ GDP 4.87805
122 3U6B GDP 4.87805
123 4P3Y GDP 4.87805
124 4JLV ADP 4.87805
125 1R0X ATP 4.87805
126 5JBQ GDP 4.87805
127 1D8T GDP 4.87805
128 4G5G GDP 4.87805
129 3E70 GDP 4.87805
130 4BFW ZVW 4.87805
131 3ZFD ANP 4.87805
132 3U6K GDP 4.87805
133 1XP8 AGS 4.87805
134 2GK6 ADP 4.87805
135 2BVN GNP 4.87805
136 4PJ3 ANP 4.87805
137 5HR5 ADP 4.87805
138 4PC3 GDP 4.87805
139 3W5J GDP 4.90196
140 1LVG ADP 5.05051
141 4PPF FLC 5.36585
142 1RRC ADP 5.36585
143 3NHB ADP 5.36585
144 1F9V ADP 5.36585
145 1KI6 AHU 5.36585
146 3FB4 AP5 5.36585
147 1SQ5 ADP 5.36585
148 1SKQ GDP 5.36585
149 5Y6N ADP 5.36585
150 2ZR9 DTP 5.36585
151 1E2K TMC 5.36585
152 4NE2 SH2 5.36585
153 2CXG GLC GLC 5.36585
154 4NE2 ADP 5.36585
155 3A1S GDP 5.36585
156 5X40 ACP 5.36585
157 4G86 BNT 5.36585
158 1FNN ADP 5.36585
159 2CJW GDP 5.72917
160 1JJ7 ADP 5.85366
161 1JJV ATP 5.85366
162 1JI0 ATP 5.85366
163 2PL3 ADP 5.85366
164 5CK5 GDP 5.85366
165 5HCN GCP 5.85366
166 4E03 ADP 5.85366
167 1KK1 GNP 5.85366
168 5W76 GDP 5.85366
169 5G3Y ADP 5.85366
170 1XKV ATP 5.85366
171 5FTB ANP 5.85366
172 1Z6T ADP 5.85366
173 1X6V ADP 5.85366
174 5GOE GDP 5.85366
175 5IRN ADP 5.85366
176 2QZ4 ADP 5.85366
177 4YS0 ADP 5.85366
178 2IXE ATP 5.85366
179 3MI3 LYS 5.85366
180 5M7P ADP 5.85366
181 5FHD ADP ALF 5.85366
182 1IS3 LAT 5.92593
183 1W7J ADP BEF 5.96026
184 3AQ4 GDP 5.97826
185 1KAO GDP 5.98802
186 3Q72 GNP 6.0241
187 3T5G GDP 6.07735
188 2HT6 GDP 6.32184
189 3B5J 12D 6.34146
190 5YV5 ADP 6.34146
191 2FSH ANP 6.34146
192 1VHT BA3 6.34146
193 5MZN ADP 6.34146
194 4DKX GDP 6.34146
195 2OBM ADP 6.34146
196 6FAA ADP 6.34146
197 1U0J ADP 6.34146
198 4R98 GNH 6.34146
199 1PUJ GNP 6.34146
200 1RJ9 GCP 6.34146
201 3FWY ADP 6.34146
202 4YLG GDP 6.35838
203 4QM7 GTP 6.43275
204 1UPT GTP 6.43275
205 2QN6 GDP 6.45161
206 3Q85 GNP 6.50888
207 5ZB0 ADP 6.56566
208 5ZB0 TYD 6.56566
209 1KY3 GDP 6.59341
210 2EFE GNH 6.62983
211 5O74 GDP 6.66667
212 1S9D GDP 6.70732
213 4U00 ADP 6.82927
214 5LB3 ADP 6.82927
215 2OFW ADX 6.82927
216 2XAU ADP 6.82927
217 3CPJ GDP 6.82927
218 5IFS ADP 6.82927
219 6G14 G4P 6.82927
220 1KO8 6PG 6.85714
221 2QG6 NMN 7.03518
222 4UXH T5A 7.06522
223 1R4A GNP 7.27273
224 4YMU ATP 7.31707
225 1M7G AV2 7.31707
226 1RE0 GDP 7.31707
227 4X8O AP5 7.31707
228 1AKY AP5 7.31707
229 3BFV ADP 7.31707
230 3CNL GNP 7.31707
231 1M7G ADP 7.31707
232 5ZBR ANP 7.31707
233 1M7G ADX 7.31707
234 4XGU ADP 7.31707
235 2ZTS ADP 7.31707
236 5EE5 GTP 7.31707
237 2ZPA ADP 7.31707
238 5KUT GDP 7.40741
239 3IO3 ADP 7.47126
240 3UIE ANP 7.5
241 1B7T ADP 7.69231
242 1KK8 BEF ADP 7.79221
243 1T5C ADP 7.80488
244 4TTQ ATP 7.80488
245 2RCN GDP 7.80488
246 1D2E GDP 7.80488
247 1I4D GDP 7.80488
248 4ZNL BEF ADP 7.80488
249 1NHX FTB 7.80488
250 1NHX PEP 7.80488
251 2PEZ DAT 7.82123
252 2PEZ GGZ 7.82123
253 2X77 GDP 7.93651
254 1F6B GDP 8.08081
255 5TB5 GDP 8.10811
256 5TAR GDP 8.10811
257 2CBZ ATP 8.29268
258 5AK0 8V1 8.29268
259 2ZE7 AMP 8.29268
260 2ZE7 DST 8.29268
261 1VG0 GDP 8.29268
262 4WZA ACP 8.29268
263 4Z7X 3CX 8.29268
264 1FP6 ADP 8.29268
265 4WZA ADP 8.29268
266 1G3M PCQ 8.29268
267 1G3M A3P 8.29268
268 3IIJ ADP 8.33333
269 3GJ0 GDP 8.78049
270 3GJ7 GDP 8.78049
271 3GJ4 GDP 8.78049
272 3GJ3 GDP 8.78049
273 3GJ8 GDP 8.78049
274 3GJ5 GDP 8.78049
275 5BXQ GDP 8.78049
276 3CH5 GDP 8.78049
277 2B8T THM 8.78049
278 6BYF CIT 8.82353
279 4BQS ADP 9.09091
280 4BQS K2Q 9.09091
281 1VG1 GDP 9.18919
282 1VG9 GDP 9.18919
283 2Y65 ADP 9.26829
284 5W75 SUC 9.26829
285 5L3V GDP 9.26829
286 5W75 GDP 9.26829
287 4HI0 GDP 9.26829
288 5Z69 AGS 9.26829
289 1IHU ADP 9.26829
290 2WJG GDP 9.57447
291 2NCD ADP 9.7561
292 3DC4 ADP 9.7561
293 1XMV ADP 9.7561
294 2J0V GDP 9.7561
295 2G77 AF3 9.7561
296 2GCO GNP 9.95025
297 1HTW ADP 10.1266
298 1ZJ6 G3D 10.1604
299 2AWN ADP 10.2439
300 6A20 ADP 10.2439
301 5BN3 ADP 10.2439
302 1QF9 C5P 10.2439
303 1QF9 ADP 10.2439
304 1QF9 ALF 10.2439
305 4IEE AGS 10.2439
306 5L3S G 10.2439
307 4A4Z ANP 10.2439
308 5L3W GDP 10.2439
309 4R43 GDP 10.2439
310 1YRB GDP 10.7317
311 2BIF SIN 10.7317
312 2BIF ANP 10.7317
313 1R6B ADP 10.7317
314 5IRC GDP 10.7527
315 2V54 TYD 10.7843
316 4D0N GDP 10.8108
317 3LXR GDP 10.8108
318 1GXU 2HP 10.989
319 4CVN ADP 10.9948
320 3N5C GDP 11.1111
321 1YZG GDP 11.1732
322 2IS6 ADP 11.2195
323 3DZD ADP 11.2195
324 1WDT GTP 11.2195
325 2CK3 ANP 11.2195
326 1W0J ADP 11.2195
327 2BCG GDP 11.2195
328 3ZIA ADP 11.7073
329 3ZIA ATP 11.7073
330 3COB ADP 12.1951
331 2KIN ADP 12.1951
332 1MKY GDP 12.1951
333 2CE7 ADP 12.1951
334 3IUY AMP 12.1951
335 1NY5 ADP 12.6615
336 5OEC GDP 13.1148
337 2D7D ADP 13.1707
338 1P72 ADP 14.1463
339 1P72 THM 14.1463
340 3A4M ADP 14.6341
341 4NU0 AP5 15.122
342 2V7Q ADP 15.1515
343 2V7Q ATP 15.1515
344 1LVK MNT BEF 15.6098
345 1Z0F GDP 17.3184
346 4FRZ ADP 17.561
347 3H4S ADP 17.561
348 4TMK T5A 17.561
349 2OG2 MLI 18.0488
350 3B9Q MLI 18.0488
351 4QRH 0O2 19.0244
352 1ZUI SKM 19.0476
353 5MVR ADP 19.1358
354 2O66 FLC 19.2593
355 1MR3 G3D 19.337
356 2NGR GDP 20.4878
357 1S8F GDP 20.904
358 2VVG ADP 21.4634
359 3KTA AP5 21.9653
360 4KVG GTP 23.2143
361 4MKG AP5 23.9631
362 4LPS GDP 24.3902
363 2RGX AP5 25.8537
364 3QF7 ANP 26
365 1ZIN AP5 26.3415
366 5LTJ BEF 30.7317
367 5LTJ ADP 30.7317
368 2WJH GDP 31.9277
369 2WJH FLC 31.9277
370 2CDN ADP 32.8358
371 5YT0 GDP 33.3333
372 1Y63 ADP 35.3261
373 1UJ2 ADP 36.5854
374 1UJ2 C5P 36.5854
375 1Z83 AP5 41.8367
376 1OE0 TTP 45.8537
Pocket No.: 2; Query (leader) PDB : 2JAQ; Ligand: DCP; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 2jaq.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3FSY SCA 1.95122
2 4PFO ADP 2.43902
3 4K81 GTP 4.87805
4 5O2T GSP 5.34759
5 2WDQ CBE 5.42636
6 1OIV GDP 5.75916
7 2J59 GTP 6.62651
8 1O3Y GTP 6.62651
9 3SFV GDP 6.62983
10 6BSX GDP 6.74157
11 1G3Q ADP 6.82927
12 4HE2 AMP 6.82927
13 6A3J SOE 7.80488
14 6A3J NAI 7.80488
15 2QJT AMP 7.80488
16 1TQ4 GDP 7.80488
17 1K6M AGS 8.29268
18 2A5F GTP 10.2857
19 2W83 GTP 11.6883
20 3QXC ATP 12.6829
21 3VRV YSD 13.1707
22 6B4K ANP 14.6341
23 3DOE GTP 15.1515
24 1J2J GTP 17.7778
25 4ZG4 VO4 ADP 23.4146
26 2VB6 ADP BEF 28.8591
27 4GFD 0YB 37.561
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