Receptor
PDB id Resolution Class Description Source Keywords
6U1F 2.3 Å EC: 6.3.2.4 THERMUS THERMOPHILUS D-ALANINE-D-ALANINE LIGASE IN COMPLEX W D-ALANINE-D-ALANINE, MG2+ AND CS+ THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) ATP-GRASP DOMAIN ATP BINDING METAL BINDING LIGASE
Ref.: D-ALANINE-D-ALANINE LIGASE AS A MODEL FOR THE ACTIV ATP-GRASP ENZYMES BY MONOVALENT CATIONS. J.BIOL.CHEM. V. 295 7894 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:403;
B:404;
B:403;
A:404;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
ATP B:407;
A:407;
Valid;
Valid;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
CS A:405;
B:406;
A:406;
B:405;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
132.905 Cs [Cs+]
DAL DAL B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
160.173 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6U1K 1.67 Å EC: 6.3.2.4 THERMUS THERMOPHILUS D-ALANINE-D-ALANINE LIGASE IN COMPLEX W CARBONATE, D-ALANINE-D-ALANINE, MG2+ AND K+ THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) ATP-GRASP DOMAIN ATP BINDING METAL BINDING LIGASE
Ref.: D-ALANINE-D-ALANINE LIGASE AS A MODEL FOR THE ACTIV ATP-GRASP ENZYMES BY MONOVALENT CATIONS. J.BIOL.CHEM. V. 295 7894 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6U1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 6U1H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6U1J - DAL C3 H7 N O2 C[C@H](C(=....
4 6U1K - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 6U1F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 6U1D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 6U1E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 6U1G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6U1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 6U1H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6U1J - DAL C3 H7 N O2 C[C@H](C(=....
4 6U1K - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 6U1F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 6U1D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 6U1E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 6U1G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2I80 Ki = 4 uM G1L C12 H13 Cl F3 N O CC(C)(CCl)....
2 2I8C - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3N8D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 5BPF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5C1O - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 5BPH - AMP C10 H14 N5 O7 P c1nc(c2c(n....
7 5C1P - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 6U1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 6U1H - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 6U1J - DAL C3 H7 N O2 C[C@H](C(=....
11 6U1K - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 6U1F - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 6U1D - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
14 6U1E - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 6U1G - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 1EHI - PHY C6 H15 N O7 P2 C[C@@H](C[....
17 1IOW - PHY C6 H15 N O7 P2 C[C@@H](C[....
18 1IOV - POB C6 H15 N O8 P2 CC[C@H](C(....
19 2DLN - PHY C6 H15 N O7 P2 C[C@@H](C[....
20 4L1K - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
21 4ME6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ATP; Similar ligands found: 489
No: Ligand ECFP6 Tc MDL keys Tc
1 ATP 1 1
2 HEJ 1 1
3 AQP 0.985507 1
4 5FA 0.985507 1
5 AP5 0.927536 0.971831
6 B4P 0.927536 0.971831
7 BA3 0.913043 0.971831
8 ADP 0.9 1
9 A2D 0.884058 0.971831
10 AGS 0.84 0.945946
11 6YZ 0.833333 0.972222
12 AT4 0.810811 0.958904
13 AN2 0.810811 0.985915
14 25L 0.809524 0.985915
15 APR 0.802632 0.971831
16 AR6 0.802632 0.971831
17 M33 0.8 0.958333
18 ACQ 0.794872 0.972222
19 TAT 0.794872 0.958904
20 T99 0.794872 0.958904
21 AD9 0.792208 0.972222
22 ACP 0.789474 0.972222
23 A 0.788732 0.971429
24 AMP 0.788732 0.971429
25 ANP 0.772152 0.972222
26 HQG 0.756098 0.985915
27 CA0 0.753247 0.945205
28 ADX 0.753247 0.873418
29 A22 0.746988 0.985915
30 50T 0.74359 0.958333
31 KG4 0.74359 0.945205
32 PRX 0.734177 0.893333
33 APC 0.734177 0.958904
34 ABM 0.733333 0.917808
35 45A 0.733333 0.917808
36 ATF 0.731707 0.958904
37 7D4 0.730769 0.905405
38 ITT 0.730769 0.943662
39 AMP MG 0.72973 0.929577
40 ADQ 0.729412 0.945205
41 A3R 0.729412 0.907895
42 AP2 0.714286 0.958904
43 A12 0.714286 0.958904
44 A1R 0.709302 0.907895
45 SRA 0.706667 0.918919
46 JNT 0.701149 0.945205
47 5AL 0.698795 0.931507
48 8LE 0.698795 0.894737
49 ADP MG 0.696203 0.943662
50 ADP BEF 0.696203 0.943662
51 JSQ 0.695122 0.945946
52 HFD 0.695122 0.945946
53 9X8 0.693182 0.92
54 OAD 0.693182 0.945205
55 AU1 0.6875 0.972222
56 APC MG 0.682927 0.917808
57 8LH 0.682353 0.906667
58 SRP 0.682353 0.906667
59 G5P 0.680851 0.921053
60 25A 0.678161 0.971831
61 OZV 0.678161 0.971831
62 3OD 0.677778 0.945205
63 4AD 0.670455 0.92
64 G3A 0.670213 0.921053
65 8LQ 0.666667 0.906667
66 QA7 0.666667 0.894737
67 00A 0.662921 0.883117
68 ADP PO3 0.662651 0.943662
69 RBY 0.662651 0.932432
70 ADV 0.662651 0.932432
71 ATP MG 0.662651 0.943662
72 BIS 0.659341 0.933333
73 5SV 0.659091 0.848101
74 OOB 0.659091 0.931507
75 8QN 0.659091 0.931507
76 GTA 0.65625 0.886076
77 KMQ 0.655914 0.932432
78 BEF ADP 0.654762 0.917808
79 UP5 0.653061 0.92
80 AMO 0.651685 0.932432
81 PAJ 0.651685 0.884615
82 VO4 ADP 0.651163 0.945205
83 2A5 0.650602 0.918919
84 MAP 0.647727 0.945946
85 3AT 0.647059 0.971831
86 AHX 0.644444 0.896104
87 DLL 0.644444 0.931507
88 ATR 0.642857 0.971429
89 PAP 0.642857 0.985714
90 PTJ 0.641304 0.896104
91 V2G 0.639535 0.896104
92 7D3 0.6375 0.905405
93 3UK 0.637363 0.918919
94 SON 0.634146 0.932432
95 A4P 0.633663 0.843373
96 ANP MG 0.632184 0.931507
97 ALF ADP 0.632184 0.87013
98 LAD 0.630435 0.860759
99 PR8 0.630435 0.85
100 B5V 0.630435 0.906667
101 WAQ 0.630435 0.883117
102 AFH 0.628866 0.884615
103 LMS 0.628205 0.82716
104 DTP 0.627907 0.905405
105 GAP 0.627907 0.893333
106 TXA 0.623656 0.932432
107 ME8 0.623656 0.839506
108 NB8 0.623656 0.896104
109 1ZZ 0.623656 0.839506
110 FYA 0.623656 0.905405
111 DQV 0.622449 0.958333
112 T5A 0.621359 0.841463
113 XYA 0.619718 0.84507
114 RAB 0.619718 0.84507
115 ADN 0.619718 0.84507
116 DAL AMP 0.611111 0.905405
117 9SN 0.610526 0.871795
118 48N 0.61 0.896104
119 AP0 0.607843 0.896104
120 9ZD 0.604396 0.907895
121 9ZA 0.604396 0.907895
122 B5M 0.604167 0.894737
123 B5Y 0.604167 0.894737
124 FA5 0.604167 0.906667
125 NAX 0.60396 0.873418
126 DND 0.60396 0.932432
127 NAI 0.60396 0.907895
128 6V0 0.60396 0.896104
129 TXD 0.60396 0.907895
130 ADP BMA 0.602151 0.918919
131 A2R 0.6 0.985915
132 OMR 0.598039 0.851852
133 TXE 0.598039 0.907895
134 XAH 0.597938 0.839506
135 7DT 0.593023 0.985714
136 AOC 0.592593 0.821918
137 L3W 0.592233 0.932432
138 4UV 0.591837 0.894737
139 DDS 0.590909 0.878378
140 139 0.590476 0.873418
141 CNA 0.584906 0.932432
142 6AD 0.58427 0.909091
143 5AS 0.583333 0.77907
144 5N5 0.581081 0.819444
145 GA7 0.58 0.906667
146 4UU 0.58 0.894737
147 4TC 0.576923 0.896104
148 ADJ 0.575472 0.851852
149 5CD 0.573333 0.805556
150 A4D 0.573333 0.819444
151 RGT 0.571429 0.958904
152 A3P 0.571429 0.971429
153 7D5 0.56962 0.878378
154 LAQ 0.568627 0.839506
155 NO7 0.565217 0.932432
156 F2R 0.564815 0.864198
157 80F 0.563636 0.841463
158 CUU 0.563218 0.971831
159 YLP 0.563107 0.819277
160 UPA 0.561905 0.907895
161 AV2 0.56044 0.917808
162 COD 0.559633 0.811765
163 4UW 0.557692 0.860759
164 JB6 0.556701 0.883117
165 3AM 0.555556 0.929577
166 ATP A 0.555556 0.930556
167 ATP A A A 0.555556 0.930556
168 A2P 0.552941 0.957143
169 TYM 0.552381 0.906667
170 NA7 0.552083 0.958904
171 EP4 0.551282 0.753247
172 MYR AMP 0.55102 0.817073
173 PPS 0.549451 0.873418
174 YLB 0.54717 0.819277
175 YLC 0.54717 0.839506
176 DAT 0.545455 0.905405
177 NAD 0.545455 0.931507
178 H1Q 0.545455 0.90411
179 G5A 0.544444 0.77907
180 DTA 0.544304 0.786667
181 M2T 0.544304 0.734177
182 3DH 0.54321 0.773333
183 128 0.542857 0.776471
184 AHZ 0.538462 0.817073
185 SSA 0.537634 0.8
186 GTP 0.537634 0.92
187 MTA 0.5375 0.773333
188 IOT 0.537037 0.831325
189 A3D 0.535714 0.918919
190 AR6 AR6 0.533981 0.917808
191 ARG AMP 0.533981 0.829268
192 7MD 0.533981 0.8625
193 YLA 0.53211 0.819277
194 IMO 0.529412 0.929577
195 AMP DBH 0.529412 0.893333
196 TAD 0.528846 0.884615
197 AYB 0.527273 0.809524
198 HDV 0.526882 0.893333
199 A5A 0.526882 0.807229
200 TSB 0.526316 0.819277
201 EAD 0.525424 0.873418
202 2AM 0.52439 0.943662
203 6RE 0.52381 0.759494
204 6MZ 0.523256 0.930556
205 7DD 0.522727 0.985714
206 CZF 0.521739 0.931507
207 V3L 0.521739 0.971831
208 AVV 0.520833 0.896104
209 BTX 0.517857 0.841463
210 NAE 0.517241 0.894737
211 QBQ 0.516129 0.906667
212 52H 0.515789 0.77907
213 VMS 0.515789 0.788235
214 54H 0.515789 0.788235
215 NSS 0.515464 0.8
216 BT5 0.513274 0.831325
217 NAQ 0.512821 0.871795
218 ZAS 0.511905 0.766234
219 A3N 0.511628 0.786667
220 J7C 0.511628 0.769231
221 5X8 0.511111 0.763158
222 5CA 0.510417 0.8
223 53H 0.510417 0.77907
224 8X1 0.510417 0.752809
225 NVA LMS 0.510204 0.752809
226 ARU 0.510204 0.860759
227 ALF ADP 3PG 0.509259 0.8375
228 AF3 ADP 3PG 0.509259 0.8375
229 38V 0.508475 0.886076
230 ZID 0.508475 0.918919
231 P1H 0.508197 0.851852
232 OVE 0.505882 0.905405
233 S4M 0.505747 0.666667
234 LEU LMS 0.50505 0.730337
235 LPA AMP 0.504673 0.817073
236 NAD TDB 0.504587 0.917808
237 7MC 0.504587 0.841463
238 NAD IBO 0.504587 0.917808
239 D4F 0.504274 0.839506
240 P5A 0.5 0.744444
241 DZD 0.5 0.884615
242 DSZ 0.5 0.8
243 MAO 0.5 0.759036
244 DSH 0.5 0.725
245 LSS 0.5 0.761364
246 FB0 0.5 0.804598
247 NDE 0.495935 0.932432
248 N0B 0.495798 0.819277
249 M24 0.495726 0.85
250 YLY 0.495726 0.809524
251 NJP 0.495575 0.945946
252 9K8 0.49505 0.714286
253 MGP 0.494737 0.884615
254 6C6 0.494624 0.881579
255 O02 0.494624 0.921053
256 NWW 0.493671 0.760563
257 NAJ PZO 0.491379 0.848101
258 0WD 0.491228 0.921053
259 6G0 0.489583 0.884615
260 GJV 0.488636 0.75
261 6FA 0.488189 0.841463
262 5AD 0.486842 0.746479
263 KAA 0.485149 0.752809
264 GSU 0.485149 0.77907
265 71V 0.483146 0.907895
266 NEC 0.482759 0.746667
267 A3G 0.482759 0.8
268 ODP 0.482456 0.909091
269 K3K 0.480769 0.802632
270 FAS 0.48062 0.851852
271 FAD 0.48062 0.851852
272 7D7 0.480519 0.743243
273 FDA 0.480315 0.833333
274 N6P 0.48 0.915493
275 2SA 0.479167 0.932432
276 GP3 0.478723 0.921053
277 AMP NAD 0.478261 0.905405
278 SFG 0.478261 0.75
279 4TA 0.478261 0.807229
280 NDP 0.477876 0.921053
281 NPW 0.477876 0.886076
282 LQJ 0.47619 0.917808
283 NDC 0.47619 0.871795
284 YSA 0.47619 0.77907
285 NAJ PYZ 0.475 0.807229
286 MGO 0.474227 0.860759
287 NZQ 0.473684 0.909091
288 TXP 0.473684 0.921053
289 6IA 0.473684 0.8375
290 GDP 0.473684 0.92
291 A7D 0.472527 0.776316
292 J4G 0.470588 0.92
293 SFD 0.469231 0.734043
294 SA8 0.468085 0.707317
295 A5D 0.468085 0.786667
296 ZDA 0.468085 0.864865
297 12D 0.46789 0.785714
298 PGS 0.467391 0.883117
299 MHZ 0.467391 0.697674
300 8PZ 0.466667 0.8
301 62F 0.466165 0.8625
302 D5M 0.465909 0.878378
303 DA 0.465909 0.878378
304 GGZ 0.464646 0.825
305 SAH 0.463158 0.74359
306 SAI 0.463158 0.734177
307 FAY 0.462687 0.8625
308 Y3J 0.4625 0.726027
309 B1U 0.462264 0.736264
310 PO4 PO4 A A A A PO4 0.460784 0.902778
311 AAM 0.460674 0.971429
312 RFL 0.459259 0.821429
313 SMM 0.459184 0.686047
314 HF7 0.459184 0.893333
315 C2R 0.458824 0.90411
316 AMZ 0.458824 0.916667
317 SAM 0.458333 0.690476
318 K3E 0.457944 0.792208
319 A3S 0.456522 0.810811
320 FNK 0.455224 0.804598
321 7C5 0.453704 0.818182
322 AAT 0.453608 0.707317
323 EEM 0.453608 0.690476
324 NWQ 0.453488 0.739726
325 XNP 0.452991 0.873418
326 PRT 0.45283 0.931507
327 K2R 0.451923 0.88
328 AIR 0.451219 0.901408
329 62X 0.45098 0.666667
330 KOY 0.45045 0.802632
331 GSP 0.45 0.873418
332 ETB 0.45 0.833333
333 DCA 0.45 0.823529
334 N5O 0.449438 0.763158
335 NIA 0.448276 0.822785
336 A3T 0.446809 0.821918
337 K15 0.446602 0.682353
338 PUA 0.446281 0.884615
339 QXP 0.445545 0.785714
340 6K6 0.445545 0.930556
341 GEK 0.445545 0.7375
342 4YB 0.445455 0.761364
343 V47 0.444444 0.783784
344 S7M 0.444444 0.690476
345 DG1 0.443548 0.921053
346 1DG 0.443548 0.921053
347 Z5A 0.443548 0.77907
348 COA 0.442623 0.823529
349 0T1 0.442623 0.823529
350 WSA 0.442478 0.788235
351 8BR 0.43956 0.906667
352 N5A 0.43956 0.736842
353 DZ4 0.438776 0.881579
354 8Q2 0.438596 0.772727
355 101 0.438202 0.878378
356 IDP 0.4375 0.918919
357 NVA 2AD 0.4375 0.759494
358 9JJ 0.435714 0.8625
359 KY2 0.435644 0.731707
360 NAP 0.435484 0.945205
361 K2W 0.435185 0.740741
362 APU 0.434783 0.894737
363 7RP 0.433333 0.928571
364 QXG 0.432692 0.776471
365 A6D 0.432692 0.722892
366 TAP 0.432 0.907895
367 AMX 0.432 0.833333
368 COS 0.432 0.804598
369 CAO 0.432 0.795455
370 J7V 0.432 0.833333
371 30N 0.432 0.752688
372 V1N 0.431193 0.917808
373 KL2 0.430233 0.837838
374 K38 0.429907 0.779221
375 649 0.429825 0.744444
376 P5F 0.429577 0.823529
377 NA0 0.428571 0.932432
378 7RA 0.428571 0.957747
379 SCO 0.428571 0.823529
380 R2V 0.428571 0.785714
381 CMX 0.428571 0.823529
382 0UM 0.427184 0.698795
383 KYB 0.427184 0.731707
384 GAV 0.427184 0.884615
385 1RB 0.426966 0.885714
386 QQY 0.426966 0.815789
387 ACK 0.426966 0.861111
388 GCP 0.425743 0.896104
389 G1R 0.425743 0.907895
390 ACO 0.425197 0.795455
391 FCX 0.425197 0.795455
392 FAM 0.425197 0.804598
393 OZP 0.424779 0.728395
394 O05 0.424528 0.843373
395 GNH 0.424242 0.907895
396 F2N 0.423611 0.813953
397 K2H 0.423077 0.75641
398 GKE 0.422018 0.884615
399 GDC 0.422018 0.884615
400 K3H 0.422018 0.75
401 GDD 0.422018 0.884615
402 KYE 0.422018 0.714286
403 HAX 0.421875 0.804598
404 3AD 0.421687 0.805556
405 9GM 0.421569 0.896104
406 GNP 0.421569 0.896104
407 FA9 0.42069 0.864198
408 TM1 0.420561 0.77381
409 KY5 0.420561 0.725
410 KB1 0.420561 0.698795
411 9BG 0.420168 0.896104
412 H6Y 0.42 0.945205
413 2MC 0.419847 0.769231
414 KXW 0.419643 0.707317
415 FYN 0.418605 0.823529
416 3KK 0.418605 0.804598
417 S8M 0.417476 0.759494
418 7L1 0.417323 0.795455
419 26A 0.416667 0.763158
420 2VA 0.416667 0.8
421 NHD 0.416667 0.905405
422 HZ2 0.415929 0.731707
423 QQX 0.41573 0.805195
424 CA6 0.415385 0.729167
425 OXK 0.415385 0.804598
426 MCD 0.415385 0.804598
427 SOP 0.415385 0.804598
428 COK 0.415385 0.804598
429 YZS 0.415385 0.729167
430 KGP 0.415385 0.729167
431 KY8 0.415094 0.728395
432 K2K 0.415094 0.7375
433 FAJ 0.414966 0.831325
434 NX8 0.414141 0.716049
435 Q34 0.413793 0.674419
436 YE1 0.413534 0.813953
437 RMB 0.413043 0.873239
438 FAI 0.413043 0.916667
439 AS 0.413043 0.833333
440 CO6 0.412214 0.804598
441 1VU 0.412214 0.795455
442 NMX 0.412214 0.76087
443 CMC 0.412214 0.804598
444 SXZ 0.411215 0.710843
445 ANZ 0.410714 0.8
446 SCA 0.410448 0.804598
447 SCD 0.409091 0.823529
448 CAJ 0.409091 0.804598
449 NAD BBN 0.408759 0.841463
450 HY8 0.408696 0.731707
451 EO7 0.408602 0.788235
452 D3Y 0.407767 0.789474
453 CC5 0.407407 0.816901
454 KGA 0.407407 0.744681
455 KH3 0.40708 0.674419
456 PLP AAD 0.406504 0.733333
457 SLU 0.406504 0.770115
458 G 0.40625 0.906667
459 5GP 0.40625 0.906667
460 MLC 0.406015 0.804598
461 KGJ 0.406015 0.752688
462 1HE 0.406015 0.786517
463 3HC 0.406015 0.813953
464 A1S 0.406015 0.804598
465 IVC 0.406015 0.813953
466 BCO 0.406015 0.804598
467 GTG 0.405405 0.886076
468 NMN AMP PO4 0.404959 0.87013
469 Q2P 0.404959 0.674419
470 3D1 0.404762 0.773333
471 3L1 0.404762 0.773333
472 2BA 0.404255 0.915493
473 CMP 0.404255 0.901408
474 VRT 0.40404 0.769231
475 SO8 0.40404 0.789474
476 MCA 0.402985 0.795455
477 COO 0.402985 0.804598
478 CAA 0.402985 0.813953
479 SO5 0.402985 0.721649
480 LCV 0.402985 0.721649
481 NAD CJ3 0.402878 0.811765
482 3NZ 0.401869 0.782051
483 G2R 0.401869 0.884615
484 YXS 0.4 0.729167
485 2CP 0.4 0.795455
486 2FA 0.4 0.813333
487 YXR 0.4 0.729167
488 ZZB 0.4 0.77381
489 MC4 0.4 0.76087
Ligand no: 2; Ligand: DAL DAL; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DAL DAL 1 1
2 ALA ALA ALA 0.766667 0.923077
3 ALA ALA ALA ALA ALA ALA ALA 0.741935 0.923077
4 ALA ALA 0.548387 1
5 ALA THR ALA ALA 0.536585 0.774194
6 ALA ALA ALA ALA SER ALA ALA 0.511111 0.648649
7 ALA ALA ALA ALA ALA 0.461538 0.846154
8 ALA ALA ALA ALA 0.461538 0.846154
9 C0O DAL DAL 0.454545 0.727273
10 MET VAL GLY GLY VAL VAL ILE ALA 0.447368 0.827586
11 ALA DGL 0.425 0.71875
12 ASP GLN ILE ILE 0.416667 0.774194
13 MET ALA ALA 0.413043 0.631579
Similar Ligands (3D)
Ligand no: 1; Ligand: ATP; Similar ligands found: 41
No: Ligand Similarity coefficient
1 ADP AF3 0.9964
2 ADP ALF 0.9801
3 ADP VO4 0.9704
4 BEF GDP 0.9696
5 GDP ALF 0.9646
6 GDP AF3 0.9633
7 GDP BEF 0.9621
8 ALF GDP 0.9621
9 DBG 0.9581
10 CTP 0.9340
11 UTP 0.9337
12 GDP MG 0.9246
13 DGT 0.9177
14 DCP 0.9141
15 DCP MG 0.9114
16 8DG 0.9051
17 MGT 0.9049
18 6U4 0.8990
19 2KH 0.8972
20 MSP 0.8951
21 TTP 0.8917
22 MOD 0.8909
23 8GT 0.8879
24 G2P 0.8852
25 DGI 0.8847
26 2TM 0.8819
27 L3U 0.8814
28 M7G 0.8804
29 GP2 0.8802
30 DUT 0.8788
31 UNP 0.8786
32 Y9Z 0.8773
33 F6G 0.8769
34 DUP 0.8755
35 GH3 0.8730
36 D3T 0.8684
37 0RC 0.8650
38 BUP 0.8621
39 DUT MG 0.8599
40 UDP 0.8570
41 TYR AMP 0.8561
Ligand no: 2; Ligand: DAL DAL; Similar ligands found: 538
No: Ligand Similarity coefficient
1 GLU 0.9679
2 AKG 0.9615
3 DGL 0.9613
4 OGA 0.9593
5 3LR 0.9502
6 2HG 0.9472
7 5XB 0.9471
8 GLN 0.9469
9 TAR 0.9466
10 AL0 0.9426
11 173 0.9418
12 I38 0.9415
13 9ON 0.9406
14 DGN 0.9402
15 SMN 0.9381
16 LY0 0.9378
17 2AS 0.9375
18 SYM 0.9364
19 2IT 0.9360
20 LMR 0.9360
21 HHH 0.9355
22 GUA 0.9352
23 PEP 0.9344
24 ZGL 0.9335
25 8OZ 0.9334
26 GRO 0.9333
27 KDG 0.9328
28 S2G 0.9324
29 ONL 0.9314
30 PAC 0.9307
31 FOC 0.9302
32 DHY 0.9298
33 2D8 0.9296
34 LYN 0.9295
35 JYD 0.9281
36 RAT 0.9280
37 HL5 0.9277
38 3PG 0.9270
39 SRT 0.9270
40 LEU 0.9264
41 HPV 0.9254
42 PPY 0.9253
43 9RW 0.9251
44 ASP 0.9247
45 NCT 0.9246
46 PHE 0.9243
47 HIS 0.9240
48 TYL 0.9232
49 ISZ 0.9229
50 GGL 0.9224
51 DIR 0.9223
52 BHO 0.9222
53 ORN 0.9221
54 2FT 0.9216
55 9YT 0.9213
56 MED 0.9213
57 LFC 0.9211
58 GVG 0.9208
59 MLT 0.9204
60 BHU 0.9203
61 UN1 0.9190
62 4WK 0.9187
63 TLA 0.9187
64 ASN 0.9183
65 SAF 0.9180
66 41K 0.9179
67 AHB 0.9178
68 FK8 0.9173
69 MET 0.9170
70 K6H 0.9169
71 SEP 0.9166
72 SD4 0.9164
73 MHO 0.9163
74 ILE 0.9159
75 0L1 0.9156
76 QY9 0.9153
77 BNL 0.9149
78 FA3 0.9144
79 DHI 0.9142
80 GLY GLY 0.9138
81 9SE 0.9136
82 UGC 0.9133
83 DPN 0.9132
84 TZL 0.9131
85 1DJ 0.9129
86 HF2 0.9129
87 0V5 0.9128
88 ACH 0.9126
89 3SL 0.9125
90 HCI 0.9125
91 CCE 0.9124
92 DZA 0.9119
93 PGA 0.9119
94 8GL 0.9117
95 OEG 0.9117
96 GCO 0.9111
97 CS2 0.9111
98 MNN 0.9110
99 9J3 0.9105
100 FA1 0.9103
101 4HP 0.9102
102 MXN 0.9098
103 152 0.9097
104 G3P 0.9097
105 OOG 0.9095
106 7OD 0.9092
107 OKG 0.9090
108 GJZ 0.9087
109 GZ3 0.9086
110 I1E 0.9085
111 SOR 0.9085
112 I4B 0.9083
113 0VT 0.9081
114 AC6 0.9081
115 KMH 0.9078
116 C5A 0.9077
117 COI 0.9077
118 9RH 0.9075
119 PPR 0.9072
120 PZI 0.9071
121 CFI 0.9071
122 MPJ 0.9070
123 DLY 0.9066
124 SPV 0.9066
125 F9P 0.9065
126 MCO 0.9065
127 OSE 0.9065
128 PSJ 0.9064
129 LYS 0.9063
130 PMF 0.9063
131 AOT 0.9063
132 HDH 0.9062
133 LUQ 0.9060
134 2PG 0.9059
135 HG3 0.9059
136 R2P 0.9059
137 RUJ 0.9055
138 REL 0.9052
139 AFS 0.9052
140 OAA 0.9052
141 XUL 0.9052
142 FEH 0.9052
143 GLO 0.9051
144 A3M 0.9047
145 MTL 0.9043
146 7BC 0.9043
147 MZT 0.9041
148 3HG 0.9041
149 M6W 0.9038
150 PHU 0.9038
151 49F 0.9037
152 8EW 0.9036
153 4P5 0.9035
154 46P 0.9033
155 7C3 0.9031
156 CMS 0.9031
157 N6C 0.9030
158 IXW 0.9030
159 DAS 0.9029
160 4ZA 0.9029
161 TPA 0.9027
162 3YP 0.9026
163 SDD 0.9025
164 S2P 0.9025
165 0OC 0.9025
166 FBJ 0.9022
167 HGA 0.9018
168 PO6 0.9017
169 449 0.9016
170 KMT 0.9015
171 DHS 0.9014
172 TSU 0.9014
173 APG 0.9013
174 THE 0.9013
175 PIM 0.9007
176 4WL 0.9007
177 JF6 0.9005
178 SHV 0.9005
179 RMN 0.9004
180 MSE 0.9000
181 IP8 0.8996
182 AEG 0.8996
183 QMP 0.8994
184 GTK 0.8992
185 PEQ 0.8992
186 PBA 0.8991
187 URS 0.8990
188 SME 0.8989
189 GOJ 0.8988
190 HL4 0.8988
191 1XA 0.8988
192 TAG 0.8987
193 3HP 0.8987
194 MUC 0.8987
195 PBZ 0.8986
196 2AL 0.8984
197 E4P 0.8981
198 DE5 0.8981
199 KVP 0.8980
200 GLR 0.8979
201 6NT 0.8979
202 HY1 0.8977
203 B3U 0.8976
204 LNR 0.8975
205 XYH 0.8972
206 FBM 0.8972
207 TEO 0.8972
208 DYT 0.8971
209 HNK 0.8971
210 CPZ 0.8970
211 FIX 0.8969
212 NLE 0.8968
213 SNU 0.8968
214 TIH 0.8967
215 MSR 0.8967
216 KTA 0.8965
217 3AL 0.8961
218 QUS 0.8960
219 3BU 0.8960
220 MES 0.8960
221 ASC 0.8958
222 GBN 0.8957
223 EHM 0.8953
224 DQA 0.8951
225 2BX 0.8951
226 URP 0.8948
227 Q03 0.8946
228 3NY 0.8945
229 RUY 0.8945
230 S8V 0.8943
231 HNL 0.8942
232 CXP 0.8941
233 CHH 0.8941
234 SKM 0.8941
235 HPS 0.8937
236 SER THR 0.8936
237 069 0.8934
238 61M 0.8932
239 AT3 0.8931
240 1SA 0.8931
241 SKJ 0.8929
242 EKZ 0.8929
243 NM3 0.8928
244 2CO 0.8927
245 13P 0.8926
246 N4B 0.8925
247 XIZ 0.8925
248 IZC 0.8924
249 J9Q 0.8923
250 L5V 0.8922
251 IWT 0.8921
252 AOS 0.8920
253 NIZ 0.8920
254 A9P 0.8918
255 HFA 0.8918
256 MLE 0.8918
257 0HN 0.8917
258 XLS 0.8915
259 R20 0.8915
260 HQJ 0.8914
261 3A9 0.8913
262 A09 0.8913
263 J0Z 0.8913
264 XRG 0.8912
265 SYC 0.8911
266 RNT 0.8910
267 3C4 0.8910
268 7N0 0.8909
269 LLQ 0.8908
270 2ZM 0.8908
271 P58 0.8908
272 RJY 0.8906
273 GP9 0.8905
274 IOM 0.8905
275 FUD 0.8904
276 1GP 0.8902
277 FCR 0.8902
278 TYR 0.8901
279 NFA 0.8901
280 HSO 0.8901
281 5FX 0.8900
282 3QM 0.8900
283 M4T 0.8899
284 CIZ 0.8899
285 BNF 0.8898
286 HYA 0.8897
287 7WG 0.8896
288 23J 0.8895
289 3MF 0.8895
290 4LV 0.8894
291 MSL 0.8894
292 ROR 0.8892
293 54D 0.8892
294 G3H 0.8891
295 X1S 0.8891
296 TT4 0.8889
297 7VP 0.8888
298 SOL 0.8887
299 HNH 0.8887
300 3MV 0.8886
301 2EH 0.8886
302 GGB 0.8885
303 MEQ 0.8885
304 XYL 0.8884
305 DXG 0.8884
306 RB5 0.8883
307 RB0 0.8883
308 HIC 0.8882
309 GPF 0.8882
310 GLY ALA 0.8881
311 SHI 0.8879
312 7A8 0.8879
313 KOJ 0.8878
314 B40 0.8877
315 98J 0.8876
316 B85 0.8876
317 CXF 0.8876
318 AG2 0.8875
319 4PN 0.8875
320 6NA 0.8874
321 1F1 0.8873
322 5NI 0.8873
323 OK7 0.8872
324 AHN 0.8870
325 HTX 0.8868
326 HBD 0.8867
327 ZBT 0.8866
328 HMS 0.8865
329 TYE 0.8865
330 PAH 0.8862
331 PC 0.8862
332 FF3 0.8861
333 271 0.8861
334 PGH 0.8860
335 URO 0.8860
336 5WZ 0.8860
337 HDL 0.8858
338 2RH 0.8858
339 MPV 0.8857
340 SPA 0.8856
341 RNS 0.8854
342 DHK 0.8854
343 1BN 0.8854
344 Q02 0.8853
345 4FA 0.8852
346 NLP 0.8851
347 4FH 0.8850
348 SS2 0.8849
349 K34 0.8847
350 X0V 0.8844
351 K6V 0.8842
352 RSO 0.8840
353 PEA 0.8838
354 4LR 0.8837
355 52C 0.8836
356 36Y 0.8836
357 51R 0.8835
358 CCD 0.8834
359 ABI 0.8832
360 129 0.8831
361 8SZ 0.8831
362 GPJ 0.8830
363 6TZ 0.8830
364 J9N 0.8829
365 6NI 0.8829
366 GVM 0.8824
367 PH3 0.8821
368 M3H 0.8820
369 3AB 0.8820
370 YRL 0.8818
371 SIN 0.8818
372 3CR 0.8818
373 LPK 0.8817
374 PG0 0.8816
375 LTL 0.8815
376 PJL 0.8814
377 1DV 0.8813
378 L99 0.8813
379 AEF 0.8813
380 M6H 0.8812
381 LNO 0.8810
382 MD0 0.8810
383 ITN 0.8810
384 3OC 0.8810
385 ICB 0.8810
386 PRA 0.8810
387 M1Z 0.8809
388 LDP 0.8808
389 1L5 0.8808
390 RBL 0.8806
391 PLU 0.8806
392 269 0.8805
393 XIY 0.8804
394 Q9Z 0.8803
395 NF3 0.8803
396 HX4 0.8803
397 BEN 0.8802
398 PBC 0.8800
399 OTR 0.8798
400 XCZ 0.8797
401 ORO 0.8796
402 JRB 0.8796
403 4TB 0.8795
404 258 0.8793
405 ALE 0.8790
406 QBS 0.8788
407 GZQ 0.8786
408 TZE 0.8786
409 1CO 0.8783
410 HDA 0.8783
411 IHG 0.8779
412 HPP 0.8779
413 JLZ 0.8779
414 PKU 0.8778
415 4VY 0.8778
416 OHP 0.8777
417 XBT 0.8775
418 3S5 0.8773
419 268 0.8773
420 SHA 0.8773
421 8U3 0.8773
422 M45 0.8769
423 NM2 0.8768
424 J9T 0.8768
425 ICF 0.8768
426 PIY 0.8767
427 EDR 0.8767
428 ISD 0.8766
429 TPO 0.8765
430 BAM 0.8764
431 DAR 0.8759
432 1SH 0.8759
433 ACA 0.8756
434 SOE 0.8756
435 BHH 0.8753
436 K7M 0.8753
437 A29 0.8752
438 45L 0.8751
439 263 0.8747
440 4LW 0.8745
441 791 0.8743
442 53C 0.8743
443 NMG 0.8743
444 PRO GLY 0.8743
445 R9M 0.8742
446 DTY 0.8742
447 CEE 0.8742
448 P7Y 0.8741
449 MAH 0.8739
450 40E 0.8737
451 CIT 0.8736
452 NYL 0.8735
453 FOM 0.8730
454 XSP 0.8727
455 DOR 0.8727
456 NCA 0.8726
457 RTK 0.8724
458 FUM 0.8722
459 4SX 0.8721
460 DLT 0.8719
461 NSB 0.8711
462 GWM 0.8711
463 PZA 0.8710
464 SR1 0.8710
465 AX3 0.8709
466 HYP 0.8709
467 JDN 0.8705
468 A13 0.8703
469 40F 0.8699
470 2F6 0.8699
471 Q07 0.8696
472 QDK 0.8696
473 ICT 0.8695
474 BNS 0.8694
475 56D 0.8694
476 F4E 0.8692
477 KVV 0.8690
478 CTV 0.8690
479 PCS 0.8686
480 SHF 0.8686
481 SC2 0.8680
482 FBW 0.8678
483 EN1 0.8678
484 AVI 0.8676
485 AHC 0.8675
486 M5E 0.8674
487 R67 0.8674
488 92K 0.8672
489 CLT 0.8669
490 FSG 0.8668
491 AS3 0.8668
492 TIU 0.8667
493 DS0 0.8667
494 R9S 0.8660
495 PBN 0.8656
496 XX3 0.8656
497 AFR 0.8651
498 NOJ 0.8650
499 FQI 0.8643
500 ENV 0.8642
501 D1X 0.8640
502 97T 0.8639
503 N9J 0.8638
504 GCU 0.8634
505 ZXD 0.8628
506 8K2 0.8624
507 B09 0.8624
508 NXA 0.8622
509 Q06 0.8619
510 FLC 0.8616
511 WCE 0.8615
512 G2H 0.8615
513 S24 0.8613
514 7MU 0.8613
515 EOL 0.8613
516 PAF 0.8613
517 QSC 0.8613
518 1X4 0.8612
519 EOU 0.8609
520 4MV 0.8604
521 FRU 0.8602
522 0BP 0.8599
523 DER 0.8597
524 PPT 0.8597
525 3V4 0.8591
526 M44 0.8585
527 XDK 0.8584
528 JZ7 0.8583
529 DII 0.8578
530 JZA 0.8575
531 2HU 0.8574
532 PFF 0.8568
533 PSE 0.8566
534 DMJ 0.8554
535 GLC 0.8553
536 8GC 0.8542
537 34D 0.8523
538 XQI 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6u1k.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6u1k.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6u1k.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6U1K; Ligand: DAL DAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6u1k.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6U1K; Ligand: DAL DAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6u1k.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6U1K; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6u1k.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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