Receptor
PDB id Resolution Class Description Source Keywords
3RTD 2.3 Å EC: 4.2.1.93 CRYSTAL STRUCTURE OF TM0922, A FUSION OF A DOMAIN OF UNKNOWN AND ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATASE FROM THERM ARITIMA SOAKED WITH NADH AND ADP. THERMOTOGA MARITIMA UNKNOWN FUNCTION ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATLYASE
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:494;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
ALA ALA TRP LEU PHE GLU ALA B:1;
Valid;
none;
submit data
790.919 n/a O=C([...
K A:491;
Part of Protein;
none;
submit data
39.098 K [K+]
MG A:492;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
NAI A:493;
Valid;
none;
submit data
665.441 C21 H29 N7 O14 P2 c1nc(...
NAX A:495;
Valid;
none;
submit data
683.456 C21 H31 N7 O15 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RS8 2.1 Å EC: 4.2.1.93 CRYSTAL STRUCTURE OF TM0922, A FUSION OF A DOMAIN OF UNKNOWN AND ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATASE FROM THERM ARITIMA IN COMPLEX WITH ADP-RIBOSE THERMOTOGA MARITIMA UNKNOWN FUNCTION ADP/ATP-DEPENDENT NAD(P)H-HYDRATE DEHYDRATLYASE
Ref.: IDENTIFICATION OF UNKNOWN PROTEIN FUNCTION USING ME COCKTAIL SCREENING. STRUCTURE V. 20 1715 2012
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RT9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3RTG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3RRF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3RS8 Kd = 5.1 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3RTB - ALA TRP LEU PHE GLU ALA n/a n/a
6 3RTE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RTC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3RSG - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
9 3RSF - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
10 3RT7 - ALA ALA TRP LEU PHE GLU ALA n/a n/a
11 3RRJ - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
12 3RS9 - BA3 C20 H27 N10 O16 P3 c1nc(c2c(n....
13 3RSS Kd = 6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 3RTA - ALA ALA TRP LEU PHE GLU ALA n/a n/a
15 3RRB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 3RSQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3RU2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3RRE - ALA ALA TRP LEU PHE GLU ALA n/a n/a
19 3RTD - ALA ALA TRP LEU PHE GLU ALA n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RT9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3RTG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3RRF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3RS8 Kd = 5.1 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3RTB - ALA TRP LEU PHE GLU ALA n/a n/a
6 3RTE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RTC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3RSG - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
9 3RSF - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
10 3RT7 - ALA ALA TRP LEU PHE GLU ALA n/a n/a
11 3RRJ - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
12 3RS9 - BA3 C20 H27 N10 O16 P3 c1nc(c2c(n....
13 3RSS Kd = 6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 3RTA - ALA ALA TRP LEU PHE GLU ALA n/a n/a
15 3RRB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 3RSQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3RU2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3RRE - ALA ALA TRP LEU PHE GLU ALA n/a n/a
19 3RTD - ALA ALA TRP LEU PHE GLU ALA n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RT9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3RTG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3RRF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3RS8 Kd = 5.1 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
5 3RTB - ALA TRP LEU PHE GLU ALA n/a n/a
6 3RTE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 3RTC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 3RSG - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
9 3RSF - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
10 3RT7 - ALA ALA TRP LEU PHE GLU ALA n/a n/a
11 3RRJ - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
12 3RS9 - BA3 C20 H27 N10 O16 P3 c1nc(c2c(n....
13 3RSS Kd = 6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 3RTA - ALA ALA TRP LEU PHE GLU ALA n/a n/a
15 3RRB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
16 3RSQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3RU2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 3RRE - ALA ALA TRP LEU PHE GLU ALA n/a n/a
19 3RTD - ALA ALA TRP LEU PHE GLU ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADP; Similar ligands found: 435
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 A2D 0.895522 0.971831
4 AQP 0.887324 1
5 5FA 0.887324 1
6 AP5 0.884058 0.971831
7 B4P 0.884058 0.971831
8 BA3 0.869565 0.971831
9 AN2 0.84507 0.985915
10 M33 0.833333 0.958333
11 ACQ 0.826667 0.972222
12 A 0.823529 0.971429
13 AMP 0.823529 0.971429
14 ACP 0.821918 0.972222
15 AR6 0.810811 0.971831
16 APR 0.810811 0.971831
17 ANP 0.802632 0.972222
18 AD9 0.8 0.972222
19 AGS 0.8 0.945946
20 SAP 0.8 0.945946
21 ADX 0.783784 0.873418
22 CA0 0.783784 0.945205
23 TAT 0.779221 0.958904
24 AMP MG 0.774648 0.891892
25 50T 0.773333 0.958333
26 ABM 0.763889 0.917808
27 APC 0.763158 0.958904
28 PRX 0.763158 0.893333
29 ATF 0.759494 0.958904
30 A22 0.753086 0.985915
31 A12 0.743243 0.958904
32 AP2 0.743243 0.958904
33 ADP MG 0.736842 0.905405
34 SRA 0.736111 0.918919
35 ADQ 0.73494 0.945205
36 25L 0.732558 0.985915
37 ADP BEF 0.727273 0.881579
38 BEF ADP 0.727273 0.881579
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 ADP PO3 0.708861 0.943662
44 PAP 0.708861 0.985714
45 ATR 0.708861 0.971429
46 SRP 0.707317 0.906667
47 7D3 0.706667 0.905405
48 25A 0.702381 0.971831
49 ATP MG 0.7 0.905405
50 OAD 0.697674 0.945205
51 RBY 0.6875 0.932432
52 ADV 0.6875 0.932432
53 00A 0.686047 0.883117
54 5SV 0.682353 0.848101
55 8QN 0.682353 0.931507
56 OOB 0.682353 0.931507
57 3OD 0.681818 0.945205
58 BIS 0.681818 0.933333
59 ADP ALF 0.674699 0.87013
60 ALF ADP 0.674699 0.87013
61 AMO 0.674419 0.932432
62 4AD 0.674419 0.92
63 PAJ 0.674419 0.884615
64 GAP 0.670732 0.893333
65 MAP 0.670588 0.945946
66 DLL 0.666667 0.931507
67 ANP MG 0.666667 0.894737
68 VO4 ADP 0.666667 0.931507
69 AHX 0.666667 0.896104
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LAD 0.651685 0.860759
75 WAQ 0.651685 0.883117
76 PR8 0.651685 0.85
77 ITT 0.65 0.943662
78 7D4 0.65 0.905405
79 G5P 0.648936 0.921053
80 RAB 0.647059 0.84507
81 ADN 0.647059 0.84507
82 XYA 0.647059 0.84507
83 TXA 0.644444 0.932432
84 1ZZ 0.644444 0.839506
85 ME8 0.644444 0.839506
86 NB8 0.644444 0.896104
87 FYA 0.644444 0.905405
88 6AD 0.642857 0.909091
89 ADP BMA 0.640449 0.918919
90 G3A 0.638298 0.921053
91 DAL AMP 0.632184 0.905405
92 AFH 0.631579 0.884615
93 9SN 0.630435 0.871795
94 GTA 0.625 0.886076
95 YAP 0.623656 0.894737
96 FA5 0.623656 0.906667
97 UP5 0.622449 0.92
98 XAH 0.617021 0.839506
99 AV2 0.616279 0.917808
100 AOC 0.615385 0.821918
101 48N 0.612245 0.896104
102 4UV 0.610526 0.894737
103 TXD 0.606061 0.907895
104 DND 0.606061 0.932432
105 NAX 0.606061 0.873418
106 NXX 0.606061 0.932432
107 NAI 0.606061 0.907895
108 6V0 0.606061 0.896104
109 5N5 0.605634 0.819444
110 5AS 0.604938 0.77907
111 A4P 0.60396 0.843373
112 DAT 0.60241 0.905405
113 A2R 0.602273 0.985915
114 TXE 0.6 0.907895
115 OMR 0.6 0.851852
116 4UU 0.597938 0.894737
117 A A 0.597826 0.944444
118 A4D 0.597222 0.819444
119 5CD 0.597222 0.805556
120 AP0 0.594059 0.896104
121 4TC 0.594059 0.896104
122 A3P 0.592593 0.971429
123 139 0.592233 0.873418
124 T5A 0.592233 0.841463
125 7D5 0.592105 0.878378
126 ATP A A A 0.589474 0.930556
127 LAQ 0.585859 0.839506
128 MYR AMP 0.585106 0.817073
129 YLP 0.58 0.819277
130 UPA 0.578431 0.907895
131 7DD 0.578313 0.985714
132 ADJ 0.576923 0.851852
133 3AM 0.576923 0.929577
134 COD 0.575472 0.811765
135 NAD 0.575472 0.931507
136 3AT 0.574713 0.971831
137 JB6 0.574468 0.883117
138 4UW 0.574257 0.860759
139 EP4 0.573333 0.753247
140 A2P 0.573171 0.957143
141 CNA 0.571429 0.932432
142 TYM 0.568627 0.906667
143 PPS 0.568182 0.873418
144 TYR AMP 0.56701 0.881579
145 DTA 0.565789 0.786667
146 M2T 0.565789 0.734177
147 AR6 AR6 0.565657 0.917808
148 A3D 0.564815 0.918919
149 3DH 0.564103 0.773333
150 G5A 0.563218 0.77907
151 YLB 0.563107 0.819277
152 YLC 0.563107 0.839506
153 AMP DBH 0.561224 0.893333
154 MTA 0.558442 0.773333
155 DTP 0.556818 0.905405
156 AHZ 0.554455 0.817073
157 NA7 0.553191 0.958904
158 IOT 0.552381 0.831325
159 7MD 0.55 0.8625
160 ZAS 0.55 0.766234
161 IMO 0.548781 0.929577
162 YLA 0.54717 0.819277
163 NAE 0.544643 0.894737
164 TAD 0.544554 0.884615
165 A5A 0.544444 0.807229
166 2AM 0.544304 0.943662
167 TSB 0.543478 0.819277
168 6RE 0.54321 0.759494
169 AYB 0.542056 0.809524
170 NAQ 0.539823 0.871795
171 V3L 0.539326 0.971831
172 ARG AMP 0.539216 0.829268
173 AF3 ADP 3PG 0.538462 0.8375
174 SSA 0.538462 0.8
175 LA8 ALF 3PG 0.538462 0.8375
176 ALF ADP 3PG 0.538462 0.8375
177 ZID 0.535088 0.918919
178 LPA AMP 0.533981 0.817073
179 54H 0.532609 0.788235
180 52H 0.532609 0.77907
181 VMS 0.532609 0.788235
182 BTX 0.53211 0.841463
183 J7C 0.53012 0.769231
184 A3N 0.53012 0.786667
185 5X8 0.528736 0.763158
186 BT5 0.527273 0.831325
187 5CA 0.526882 0.8
188 53H 0.526882 0.77907
189 ARU 0.526316 0.860759
190 EAD 0.525862 0.873418
191 RGT 0.525253 0.958904
192 OVE 0.52439 0.905405
193 S4M 0.52381 0.666667
194 7DT 0.522727 0.985714
195 GDP 0.522222 0.92
196 DDS 0.522222 0.878378
197 AVV 0.521277 0.896104
198 NDE 0.521008 0.932432
199 7MC 0.518868 0.841463
200 DSH 0.518072 0.725
201 MAO 0.517647 0.759036
202 LSS 0.515789 0.761364
203 DSZ 0.515789 0.8
204 NSS 0.515789 0.8
205 P5A 0.515464 0.744444
206 DZD 0.513514 0.884615
207 NVA LMS 0.510417 0.761364
208 12D 0.509615 0.785714
209 NAD IBO 0.509091 0.87013
210 M24 0.508772 0.85
211 YLY 0.508772 0.809524
212 P1H 0.508333 0.851852
213 5AD 0.506849 0.746479
214 GJV 0.505882 0.75
215 LEU LMS 0.505155 0.761364
216 G A A A 0.504505 0.871795
217 4TA 0.504505 0.807229
218 NAJ PZO 0.504425 0.848101
219 KAA 0.5 0.752809
220 NDC 0.5 0.871795
221 7D7 0.5 0.743243
222 71V 0.5 0.907895
223 A3G 0.5 0.8
224 128 0.5 0.776471
225 GSU 0.5 0.77907
226 N0B 0.495726 0.819277
227 NJP 0.495495 0.945946
228 ODP 0.495495 0.909091
229 2SA 0.494624 0.932432
230 6C6 0.494505 0.881579
231 SFG 0.494382 0.75
232 0WD 0.491071 0.921053
233 YSA 0.490196 0.77907
234 PO4 PO4 A A A A PO4 0.489796 0.902778
235 6IA 0.48913 0.8375
236 SAM 0.48913 0.690476
237 A7D 0.488636 0.776316
238 6FA 0.488 0.841463
239 FB0 0.487805 0.804598
240 NAJ PYZ 0.487179 0.85
241 IDP 0.483516 0.918919
242 A5D 0.483516 0.786667
243 SA8 0.483516 0.707317
244 MHZ 0.483146 0.697674
245 PGS 0.483146 0.883117
246 D5M 0.482353 0.878378
247 DA 0.482353 0.878378
248 NEC 0.482353 0.746667
249 NIA 0.481928 0.822785
250 Y3J 0.480519 0.726027
251 FAD 0.480315 0.851852
252 FAS 0.480315 0.851852
253 FDA 0.48 0.833333
254 N6P 0.479592 0.915493
255 GGZ 0.479167 0.825
256 SAH 0.478261 0.74359
257 SAI 0.478261 0.734177
258 NPW 0.477477 0.886076
259 NDP 0.477477 0.921053
260 AAM 0.476744 0.971429
261 AMZ 0.47561 0.916667
262 C2R 0.47561 0.90411
263 A A A 0.474747 0.905405
264 GTP 0.473684 0.92
265 U A G G 0.473684 0.883117
266 SMM 0.473684 0.686047
267 TXP 0.473214 0.921053
268 NZQ 0.473214 0.909091
269 A3S 0.47191 0.810811
270 AMP NAD 0.470588 0.881579
271 SFD 0.46875 0.734043
272 AIR 0.468354 0.901408
273 AAT 0.468085 0.707317
274 EEM 0.468085 0.690476
275 Z5A 0.466667 0.77907
276 7C5 0.466667 0.818182
277 J7V 0.466667 0.833333
278 62F 0.465649 0.8625
279 FAY 0.462121 0.8625
280 ETB 0.461538 0.833333
281 DCA 0.461538 0.823529
282 A3T 0.461538 0.821918
283 A6D 0.46 0.722892
284 A U 0.459459 0.87013
285 6K6 0.459184 0.930556
286 GEK 0.459184 0.7375
287 RFL 0.458647 0.821429
288 S7M 0.458333 0.690476
289 NAP 0.458333 0.945205
290 4YB 0.457944 0.761364
291 WSA 0.454545 0.788235
292 TAP 0.454545 0.907895
293 FNK 0.454545 0.804598
294 COA 0.453782 0.823529
295 0T1 0.453782 0.823529
296 101 0.453488 0.878378
297 XNP 0.452174 0.873418
298 NA0 0.45082 0.932432
299 7RP 0.448276 0.928571
300 GP3 0.446809 0.921053
301 TM1 0.446602 0.77381
302 APU 0.446429 0.894737
303 PUA 0.445378 0.884615
304 V1N 0.443396 0.917808
305 7RA 0.443182 0.957747
306 30N 0.442623 0.752688
307 CAO 0.442623 0.795455
308 AMX 0.442623 0.833333
309 COS 0.442623 0.804598
310 ACK 0.44186 0.861111
311 QQY 0.44186 0.815789
312 649 0.441441 0.744444
313 0UM 0.44 0.698795
314 NHD 0.439655 0.905405
315 CMX 0.439024 0.823529
316 SCO 0.439024 0.823529
317 GCP 0.438776 0.896104
318 8BR 0.438202 0.906667
319 GNH 0.4375 0.907895
320 3AD 0.4375 0.805556
321 62X 0.435644 0.666667
322 ACO 0.435484 0.795455
323 FCX 0.435484 0.795455
324 FAM 0.435484 0.804598
325 GNP 0.434343 0.896104
326 NMX 0.433071 0.76087
327 MGP 0.43299 0.884615
328 PLP AAD 0.432203 0.741573
329 26A 0.432099 0.763158
330 HAX 0.432 0.804598
331 K15 0.431373 0.682353
332 DG1 0.430894 0.921053
333 1DG 0.430894 0.921053
334 QQX 0.430233 0.805195
335 2VA 0.430108 0.8
336 S8M 0.43 0.759494
337 2MC 0.429688 0.769231
338 3KK 0.428571 0.804598
339 6G0 0.428571 0.884615
340 FYN 0.428571 0.823529
341 P5F 0.428571 0.823529
342 NAD BBN 0.428571 0.841463
343 U G A 0.427481 0.839506
344 AS 0.426966 0.833333
345 FAI 0.426966 0.916667
346 RMB 0.426966 0.873239
347 1RB 0.425287 0.885714
348 MCD 0.425197 0.804598
349 OXK 0.425197 0.804598
350 COK 0.425197 0.804598
351 CA6 0.425197 0.729167
352 SOP 0.425197 0.804598
353 G1R 0.424242 0.907895
354 CC5 0.423077 0.816901
355 SXZ 0.423077 0.710843
356 F2N 0.422535 0.813953
357 NAD CJ3 0.422222 0.811765
358 ANZ 0.422018 0.8
359 CMC 0.421875 0.804598
360 CO6 0.421875 0.804598
361 1VU 0.421875 0.795455
362 ZDA 0.421053 0.864865
363 GDD 0.420561 0.884615
364 GKE 0.420561 0.884615
365 GDC 0.420561 0.884615
366 NFD 0.420168 0.883117
367 GSP 0.42 0.873418
368 D3Y 0.42 0.789474
369 MC4 0.419847 0.76087
370 3L1 0.419753 0.773333
371 3D1 0.419753 0.773333
372 FA9 0.41958 0.864198
373 5GP 0.419355 0.906667
374 G 0.419355 0.906667
375 KB1 0.419048 0.698795
376 SCD 0.418605 0.823529
377 CAJ 0.418605 0.804598
378 2BA 0.417582 0.915493
379 CMP 0.417582 0.901408
380 SO8 0.416667 0.789474
381 N01 0.416667 0.905405
382 VRT 0.416667 0.769231
383 3HC 0.415385 0.813953
384 A1S 0.415385 0.804598
385 BCO 0.415385 0.804598
386 IVC 0.415385 0.813953
387 MLC 0.415385 0.804598
388 1HE 0.415385 0.786517
389 NMN AMP PO4 0.415254 0.87013
390 2FA 0.414634 0.813333
391 MGO 0.414141 0.860759
392 3NZ 0.413462 0.782051
393 MCA 0.412214 0.795455
394 CAA 0.412214 0.813953
395 YE1 0.412214 0.813953
396 COO 0.412214 0.804598
397 GAV 0.411765 0.884615
398 P2P 0.411111 0.902778
399 JLN 0.411111 0.890411
400 ZZB 0.410256 0.77381
401 CNV FAD 0.410072 0.793103
402 SCA 0.409091 0.804598
403 RP1 0.409091 0.842105
404 103 0.409091 0.837838
405 2CP 0.409091 0.795455
406 SP1 0.409091 0.842105
407 PAX 0.408 0.829268
408 FAD NBT 0.407143 0.75
409 NVA 2AD 0.40625 0.74359
410 COW 0.406015 0.795455
411 BYC 0.406015 0.804598
412 2KQ 0.406015 0.786517
413 COF 0.406015 0.786517
414 3CP 0.406015 0.804598
415 IRC 0.406015 0.813953
416 1GZ 0.406015 0.795455
417 HGG 0.406015 0.804598
418 CA8 0.406015 0.729167
419 G2P 0.405941 0.884615
420 SLU 0.404959 0.770115
421 U A C C 0.404959 0.858974
422 RBZ 0.404494 0.849315
423 1CZ 0.404412 0.795455
424 BCA 0.402985 0.795455
425 FAQ 0.402985 0.804598
426 4CA 0.402985 0.795455
427 MTP 0.402439 0.730769
428 8OD 0.402062 0.945205
429 CO7 0.401515 0.804598
430 DAL FAD PER 0.401408 0.809524
431 G2R 0.4 0.884615
432 HXC 0.4 0.786517
433 ENQ 0.4 0.916667
434 GMV 0.4 0.896104
435 GRA 0.4 0.804598
Ligand no: 2; Ligand: ALA ALA TRP LEU PHE GLU ALA; Similar ligands found: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ALA TRP LEU PHE GLU ALA 1 1
2 ALA TRP LEU PHE GLU ALA 0.90099 1
3 PRO ALA TRP LEU PHE GLU ALA 0.766667 0.884615
4 ALA PRO ALA TRP LEU PHE GLU ALA 0.740157 0.779661
5 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.627737 0.793103
6 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.586777 0.633333
7 GLU LEU GLU LYS TRP ALA SER 0.585366 0.818182
8 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.553957 0.867925
9 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.545455 0.882353
10 ALA LEU ASP LYS TRP ALA SER 0.544 0.803571
11 GLU LEU ASP HOX TRP ALA SER 0.541353 0.821429
12 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.540741 0.789474
13 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.537415 0.754098
14 ALA LEU ASP LYS TRP ASP 0.533333 0.865385
15 GLU LEU ASP LYS TRP ALA ASN 0.526718 0.818182
16 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.525424 0.86
17 TYR TRP ALA ALA ALA ALA 0.521008 0.82
18 GLU LEU ASP LYS TRP ALA SER 0.519084 0.803571
19 GLY LEU MET TRP LEU SER TYR PHE VAL 0.514085 0.741935
20 GLU LEU ASP ORN TRP ALA SER 0.511278 0.818182
21 ALA LEU ASP LYS TRP GLN ASN 0.508197 0.882353
22 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.504 0.865385
23 ILE ASP TRP PHE GLU GLY LYS GLU 0.503546 0.818182
24 ACE GLU TRP TRP TRP 0.5 0.895833
25 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.496504 0.785714
26 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.49635 0.789474
27 ACE ASN TRP GLU THR PHE 0.496296 0.8
28 FME ASP VAL GLU ALA TRP LEU 0.492958 0.849057
29 ILE ASP TRP PHE ASP GLY LYS GLU 0.492958 0.818182
30 GLU LEU ASP LYS TRP ALA GLY 0.492424 0.849057
31 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.488889 0.701754
32 TRP GLU GLU LEU 0.486957 0.957447
33 PRO GLN PHE SER LEU TRP LYS ARG 0.485915 0.762712
34 ASP GLU ASP LYS TRP ASP ASP PHE 0.484127 0.807692
35 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.482014 0.814815
36 GLU LEU ASP HIS TRP ALA SER 0.482014 0.803571
37 GLU ALA ASP LYS TRP GLN SER 0.481481 0.724138
38 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.48 0.789474
39 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.478992 0.62963
40 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.474453 0.727273
41 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.471338 0.686567
42 GLU GLN ASP LYS TRP ALA SER 0.470588 0.724138
43 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.46789 0.826087
44 GLU ASN ASP LYS TRP ALA SER 0.463235 0.711864
45 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.462585 0.766667
46 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.462585 0.703125
47 ASP SER TRP LYS ASP GLY CYS TYR 0.460432 0.745763
48 ARG LEU TRP SER 0.460317 0.733333
49 GLU LEU ASP NRG TRP ALA SER 0.459459 0.625
50 ILE ASP TRP PHE ASP GLY LYS ASP 0.457746 0.818182
51 THR ASN GLU PHE ALA PHE 0.457627 0.734694
52 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.454545 0.690909
53 TYR GLU TRP 0.454545 0.84
54 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.452555 0.736842
55 ARG GLN ALA ASN PHE LEU GLY LYS 0.452381 0.654545
56 ALA SER ASN GLU ASN TRP GLU THR MET 0.45 0.709677
57 ASP TRP GLU ILE VAL 0.449612 0.9375
58 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.447552 0.677966
59 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.447205 0.69697
60 LEU GLU PHE GLN GLY 0.446281 0.711538
61 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.445783 0.636364
62 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.445161 0.779661
63 PHE LEU ALA TYR LYS 0.444444 0.722222
64 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.441667 0.770833
65 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.440945 0.62963
66 PHE LEU GLU LYS 0.440678 0.74
67 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.44 0.75
68 0ZN 0.438017 0.895833
69 ALA GLU ALA ALA GLN ALA 0.436364 0.666667
70 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.433121 0.779661
71 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.432927 0.730159
72 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.432927 0.681818
73 ASP ALA GLU PHE ARG HIS ASP SER 0.432624 0.683333
74 SER LEU LEU MET TRP ILE THR GLN ALA 0.432432 0.725806
75 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.431655 0.6875
76 THR ASN GLU PHE TYR ALA 0.429688 0.678571
77 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.427419 0.642857
78 GLU ASN LEU TYR PHE GLN 0.426357 0.727273
79 LYS TRP LYS 0.426087 0.784314
80 ACE PHE MET AIB PM3 TRP GLU 1AC LEU NH2 0.426035 0.71875
81 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.425806 0.737705
82 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.425676 0.733333
83 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.422078 0.676923
84 SER LEU LEU MET TRP ILE THR GLN LEU 0.421769 0.725806
85 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.419355 0.737705
86 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.419118 0.677966
87 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.417808 0.615385
88 SER LEU LEU MET TRP ILE THR GLN CYS 0.417219 0.725806
89 SER LEU LEU MET TRP ILE THR GLN SER 0.416107 0.725806
90 ACE VAL PHE PHE ALA GLU ASP NH2 0.416 0.808511
91 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.415663 0.626866
92 SER SER VAL VAL GLY VAL TRP TYR LEU 0.414966 0.775862
93 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.414201 0.641791
94 SER ARG TYR TRP ALA ILE ARG THR ARG 0.414013 0.647059
95 SER TRP PHE PRO 0.413534 0.640625
96 ALA GLU THR PHE TYR VAL ASP GLY 0.413534 0.722222
97 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.413333 0.803571
98 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.412903 0.75
99 ASP PHE GLU ASP TYR GLU PHE ASP 0.412698 0.679245
100 GLU ASN GLN LYS GLU TYR PHE PHE 0.412214 0.62069
101 SER LEU LEU MET TRP ILE THR GLN VAL 0.410596 0.725806
102 GLU PRO GLN ALA PRO TRP MET GLU 0.410256 0.676923
103 ASP TRP ASN 0.410256 0.784314
104 GLU ASP ASN ASP TRP ASN 0.410256 0.784314
105 ASP ALA ASP GLU TYR LEU 0.409449 0.730769
106 MET ASP TRP ASN MET HIS ALA ALA 0.408163 0.745763
107 ACE LEU PHE PHE GLK CF0 GLU 0.408 0.745098
108 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.407895 0.606557
109 GLY LEU TYR ALA SER LYS LEU ALA 0.407692 0.616667
110 ASN ASP TRP LEU LEU PRO SER TYR 0.407407 0.657143
111 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.407186 0.642857
112 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.407143 0.75
113 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.405594 0.737705
114 THR TYR LYS PHE PHE GLU GLN 0.40458 0.627119
115 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.40458 0.627119
116 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.403727 0.693548
117 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.403509 0.676471
118 SER PRO LEU ASP SER LEU TRP TRP ILE 0.402597 0.69697
119 ASP ALA GLU PHE ARG HIS ASP 0.40146 0.683333
120 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.401316 0.672131
121 GLU ILE ILE ASN PHE GLU LYS LEU 0.4 0.660714
122 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.4 0.645161
123 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.4 0.714286
124 SER SER ARG LYS GLU TYR TYR ALA 0.4 0.603175
125 SER ILE ILE ASN PHE GLU LYS LEU 0.4 0.616667
Ligand no: 3; Ligand: NAI; Similar ligands found: 249
No: Ligand ECFP6 Tc MDL keys Tc
1 NAI 1 1
2 0WD 0.814815 0.986842
3 NDP 0.803738 0.986842
4 AP0 0.743119 0.961039
5 NMN AMP PO4 0.704348 0.960526
6 NAX 0.663717 0.961538
7 A2D 0.659574 0.933333
8 6V0 0.649123 0.986842
9 TXE 0.62931 0.948052
10 BA3 0.628866 0.933333
11 AP5 0.622449 0.933333
12 B4P 0.622449 0.933333
13 TXD 0.62069 0.923077
14 APR 0.613861 0.907895
15 AR6 0.613861 0.907895
16 EAD 0.609375 0.961538
17 AGS 0.607843 0.8625
18 SAP 0.607843 0.8625
19 ADP 0.606061 0.907895
20 ATP 0.60396 0.907895
21 50T 0.60396 0.871795
22 AN2 0.6 0.896104
23 A22 0.598131 0.921053
24 5FA 0.598039 0.907895
25 AQP 0.598039 0.907895
26 CA0 0.594059 0.909091
27 M33 0.594059 0.896104
28 AD9 0.592233 0.884615
29 NAJ PZO 0.592 0.935897
30 P1H 0.590909 0.9375
31 ACP 0.588235 0.884615
32 A1R 0.587156 0.851852
33 4AD 0.587156 0.886076
34 PRX 0.582524 0.8375
35 ANP 0.580952 0.884615
36 3OD 0.580357 0.909091
37 SRP 0.579439 0.873418
38 ADX 0.578431 0.821429
39 OAD 0.576577 0.909091
40 5AL 0.575472 0.896104
41 ADJ 0.569106 0.890244
42 UP5 0.566667 0.960526
43 ACQ 0.566038 0.884615
44 AMP 0.561224 0.881579
45 A 0.561224 0.881579
46 ATF 0.555556 0.873418
47 8QN 0.54955 0.896104
48 25L 0.547826 0.921053
49 4TC 0.544715 0.935897
50 ADQ 0.544643 0.909091
51 PAJ 0.544643 0.853659
52 AMO 0.544643 0.897436
53 ABM 0.544554 0.858974
54 NPW 0.544 0.949367
55 WAQ 0.54386 0.851852
56 PR8 0.54386 0.821429
57 LAD 0.54386 0.831325
58 DG1 0.541353 0.986842
59 1DG 0.541353 0.986842
60 00A 0.539823 0.875
61 NZQ 0.539683 0.974026
62 1ZZ 0.53913 0.811765
63 BIS 0.53913 0.851852
64 APC 0.537736 0.873418
65 OMR 0.536585 0.823529
66 5SV 0.535714 0.797619
67 OOB 0.535714 0.921053
68 25A 0.535714 0.907895
69 3UK 0.535088 0.909091
70 AMP MG 0.534653 0.835443
71 AP2 0.533981 0.873418
72 A12 0.533981 0.873418
73 NXX 0.528455 0.922078
74 DND 0.528455 0.922078
75 CNA 0.527559 0.922078
76 AHX 0.526316 0.864198
77 DLL 0.526316 0.921053
78 FYA 0.525862 0.871795
79 NB8 0.525862 0.864198
80 ME8 0.525862 0.811765
81 PTJ 0.525862 0.841463
82 YAP 0.525424 0.886076
83 SRA 0.524752 0.8375
84 SON 0.52381 0.873418
85 TAT 0.522936 0.873418
86 VO4 ADP 0.522523 0.871795
87 ADP VO4 0.522523 0.871795
88 48N 0.520325 0.864198
89 YLP 0.520325 0.793103
90 YLB 0.52 0.793103
91 AU1 0.518868 0.884615
92 ADP MG 0.518868 0.848101
93 ADP PO3 0.518519 0.881579
94 9SN 0.516949 0.864198
95 BEF ADP 0.514019 0.82716
96 ADP BEF 0.514019 0.82716
97 ATP MG 0.513761 0.848101
98 TXA 0.512821 0.897436
99 FA5 0.512605 0.897436
100 GAP 0.509091 0.860759
101 4UU 0.508197 0.960526
102 YLC 0.507937 0.833333
103 T5A 0.507812 0.925926
104 RBY 0.504587 0.873418
105 ADV 0.504587 0.873418
106 4UW 0.504 0.924051
107 TXP 0.503876 0.911392
108 DAL AMP 0.5 0.871795
109 ALF ADP 0.5 0.817073
110 G3A 0.5 0.8875
111 TYM 0.5 0.897436
112 ADP ALF 0.5 0.817073
113 LAQ 0.5 0.811765
114 COD 0.496183 0.786517
115 YLA 0.496124 0.813953
116 139 0.496124 0.9125
117 AFH 0.495935 0.853659
118 G5P 0.495935 0.8875
119 XAH 0.495868 0.811765
120 ANP MG 0.495575 0.839506
121 BT5 0.492424 0.784091
122 AYB 0.492308 0.784091
123 A4P 0.492188 0.880952
124 GTA 0.491935 0.855422
125 4UV 0.491803 0.960526
126 A2R 0.491228 0.896104
127 MAP 0.486957 0.8625
128 XNP 0.484848 0.936709
129 NAD 0.484848 0.921053
130 UPA 0.484375 0.948052
131 7MD 0.483871 0.833333
132 MYR AMP 0.483333 0.790698
133 NA7 0.483051 0.873418
134 YLY 0.477941 0.784091
135 ATR 0.477477 0.881579
136 LA8 ALF 3PG 0.476562 0.809524
137 ALF ADP 3PG 0.476562 0.809524
138 AOC 0.47619 0.792208
139 ATP A A A 0.47541 0.894737
140 BTX 0.473684 0.793103
141 5AS 0.472222 0.736264
142 TYR AMP 0.471545 0.873418
143 NAQ 0.471014 0.864198
144 ADP BMA 0.470588 0.884615
145 N0B 0.467626 0.835294
146 A A 0.466667 0.883117
147 A3D 0.466667 0.909091
148 NJP 0.466165 0.910256
149 IOT 0.465649 0.784091
150 AF3 ADP 3PG 0.465116 0.809524
151 PAP 0.464286 0.894737
152 NAE 0.463768 0.886076
153 7MC 0.461538 0.813953
154 DZD 0.459259 0.876543
155 ZID 0.457143 0.909091
156 TAD 0.456693 0.853659
157 2A5 0.455357 0.8375
158 62F 0.453947 0.833333
159 AHZ 0.453125 0.790698
160 FB0 0.452055 0.76087
161 JB6 0.45082 0.851852
162 ITT 0.45045 0.857143
163 7D4 0.45045 0.825
164 LPA AMP 0.449612 0.790698
165 G5A 0.447368 0.755556
166 M24 0.446043 0.843373
167 AVV 0.445378 0.841463
168 NAD IBO 0.444444 0.8625
169 NDC 0.442177 0.864198
170 ARG AMP 0.44186 0.781609
171 NSS 0.441667 0.775281
172 4TA 0.441176 0.890244
173 VMS 0.440678 0.764045
174 54H 0.440678 0.764045
175 7D3 0.440367 0.825
176 5CD 0.44 0.753247
177 PPS 0.439655 0.8
178 RAB 0.438776 0.789474
179 ADN 0.438776 0.789474
180 XYA 0.438776 0.789474
181 NDE 0.438356 0.897436
182 AR6 AR6 0.4375 0.883117
183 TSB 0.436975 0.793103
184 53H 0.436975 0.755556
185 DTA 0.436893 0.759494
186 A3P 0.436364 0.881579
187 A2P 0.436364 0.868421
188 A5A 0.435897 0.781609
189 FNK 0.435065 0.840909
190 ODP 0.433824 0.924051
191 SFG 0.433628 0.725
192 Z5A 0.433566 0.858824
193 6FA 0.433333 0.835294
194 SSA 0.432203 0.775281
195 J7C 0.431193 0.702381
196 DTP 0.431034 0.825
197 P5A 0.430894 0.723404
198 5N5 0.43 0.766234
199 DSZ 0.429752 0.775281
200 LSS 0.429752 0.73913
201 NAJ PYZ 0.429577 0.843373
202 52H 0.428571 0.755556
203 SFD 0.427632 0.731959
204 6AD 0.42735 0.831325
205 EP4 0.427184 0.707317
206 FDA 0.426667 0.870588
207 ARU 0.42623 0.788235
208 NVA LMS 0.42623 0.73913
209 6RE 0.425926 0.694118
210 A4D 0.425743 0.766234
211 5CA 0.425 0.775281
212 3DH 0.424528 0.725
213 AV2 0.423729 0.835443
214 LEU LMS 0.422764 0.73913
215 AMP DBH 0.421875 0.860759
216 DAT 0.421053 0.825
217 5X8 0.421053 0.7375
218 GSU 0.419355 0.755556
219 MTA 0.419048 0.725
220 3AT 0.418803 0.883117
221 DCA 0.41844 0.777778
222 ETB 0.41844 0.786517
223 FAS 0.418301 0.845238
224 FAD 0.418301 0.845238
225 A3N 0.418182 0.759494
226 F2N 0.417178 0.850575
227 7D5 0.415094 0.8
228 A U 0.414815 0.910256
229 YSA 0.414062 0.775281
230 NAD BBN 0.412903 0.835294
231 0T1 0.412587 0.777778
232 2AM 0.411215 0.857143
233 M2T 0.409524 0.690476
234 KAA 0.408 0.731183
235 7C5 0.407692 0.790123
236 3AM 0.407407 0.844156
237 AMP NAD 0.406897 0.873418
238 NAP 0.406897 0.909091
239 PUA 0.405594 0.9
240 FAY 0.405063 0.855422
241 P5F 0.404908 0.83908
242 EEM 0.403361 0.670455
243 COA 0.402778 0.777778
244 RFL 0.402516 0.816092
245 GJV 0.401786 0.686047
246 SA8 0.401709 0.686047
247 U A C C 0.401408 0.898734
248 G A A A 0.4 0.841463
249 WSA 0.4 0.784091
Ligand no: 4; Ligand: NAX; Similar ligands found: 242
No: Ligand ECFP6 Tc MDL keys Tc
1 NAX 1 1
2 NPW 0.803738 0.987342
3 NAI 0.663717 0.961538
4 A2D 0.659574 0.897436
5 6V0 0.634783 0.949367
6 AR6 0.63 0.873418
7 APR 0.63 0.873418
8 BA3 0.628866 0.897436
9 AP5 0.622449 0.897436
10 B4P 0.622449 0.897436
11 SAP 0.607843 0.831325
12 AGS 0.607843 0.831325
13 TXD 0.606838 0.888889
14 ADP 0.606061 0.873418
15 ATP 0.60396 0.873418
16 NZQ 0.603306 0.962025
17 TXE 0.601695 0.9125
18 AN2 0.6 0.8625
19 A22 0.598131 0.886076
20 5FA 0.598039 0.873418
21 AQP 0.598039 0.873418
22 CA0 0.594059 0.875
23 M33 0.594059 0.8625
24 AD9 0.592233 0.851852
25 50T 0.588235 0.839506
26 ACP 0.588235 0.875
27 AP0 0.583333 0.925
28 ACQ 0.580952 0.875
29 XNP 0.580645 0.95
30 3OD 0.580357 0.875
31 OAD 0.576577 0.875
32 A1R 0.572727 0.865854
33 EAD 0.572519 0.95
34 PR8 0.571429 0.857143
35 ATF 0.570093 0.841463
36 ADJ 0.569106 0.903614
37 PRX 0.567308 0.829268
38 ANP 0.566038 0.851852
39 SRP 0.564815 0.8875
40 ADX 0.563107 0.793103
41 3UK 0.5625 0.875
42 AMP 0.561224 0.848101
43 A 0.561224 0.848101
44 5AL 0.560748 0.8625
45 4AD 0.558559 0.9
46 0WD 0.555556 0.949367
47 UP5 0.553719 0.924051
48 00A 0.553571 0.843373
49 AMP MG 0.55 0.804878
50 OOB 0.54955 0.886076
51 A12 0.54902 0.864198
52 AP2 0.54902 0.864198
53 25L 0.547826 0.886076
54 4TC 0.544715 0.925
55 ADQ 0.544643 0.875
56 ABM 0.544554 0.82716
57 P1H 0.544118 0.950617
58 NDP 0.544 0.949367
59 9SN 0.543103 0.833333
60 DND 0.540984 0.8875
61 NXX 0.540984 0.8875
62 DLL 0.539823 0.886076
63 CNA 0.539683 0.911392
64 BIS 0.53913 0.843373
65 FA5 0.538462 0.911392
66 8QN 0.535714 0.8625
67 25A 0.535714 0.873418
68 AFH 0.533333 0.845238
69 ADP MG 0.533333 0.817073
70 AMO 0.530973 0.911392
71 PAJ 0.530973 0.823529
72 WAQ 0.530435 0.865854
73 LAD 0.530435 0.86747
74 BEF ADP 0.528302 0.797619
75 ADP BEF 0.528302 0.797619
76 AHX 0.526316 0.878049
77 1ZZ 0.525862 0.804598
78 TXA 0.525862 0.864198
79 ME8 0.525862 0.847059
80 YAP 0.525424 0.9
81 SRA 0.524752 0.807229
82 LAQ 0.52459 0.804598
83 APC 0.523364 0.864198
84 TAT 0.522936 0.841463
85 48N 0.520325 0.855422
86 T5A 0.519685 0.939024
87 AU1 0.518868 0.851852
88 ADP PO3 0.518519 0.848101
89 RBY 0.518519 0.864198
90 ADV 0.518519 0.864198
91 ATP MG 0.513761 0.817073
92 PTJ 0.512821 0.811765
93 NB8 0.512821 0.878049
94 OMR 0.512 0.816092
95 SON 0.509434 0.864198
96 GAP 0.509091 0.829268
97 ADP VO4 0.508929 0.839506
98 VO4 ADP 0.508929 0.839506
99 5SV 0.508772 0.790698
100 4UU 0.508197 0.924051
101 NAJ PZO 0.507576 0.901235
102 A2R 0.504425 0.8625
103 4UV 0.504132 0.924051
104 A4P 0.503937 0.872093
105 FYA 0.5 0.886076
106 G3A 0.5 0.855422
107 NAD 0.496183 0.886076
108 G5P 0.495935 0.855422
109 XAH 0.495868 0.847059
110 TXP 0.492308 0.878049
111 4UW 0.492063 0.890244
112 GTA 0.491935 0.825581
113 TYM 0.488189 0.911392
114 DAL AMP 0.486957 0.839506
115 MAP 0.486957 0.831325
116 ALF ADP 0.486726 0.788235
117 ADP ALF 0.486726 0.788235
118 1DG 0.485507 0.949367
119 DG1 0.485507 0.949367
120 NAE 0.485294 0.853659
121 COD 0.484848 0.820225
122 139 0.484615 0.902439
123 YLP 0.484127 0.827586
124 ANP MG 0.482456 0.809524
125 BT5 0.481203 0.818182
126 DZD 0.481203 0.86747
127 ZID 0.478261 0.875
128 A3D 0.477612 0.875
129 ATR 0.477477 0.848101
130 IOT 0.476923 0.818182
131 NMN AMP PO4 0.473684 0.924051
132 UPA 0.472868 0.9125
133 YLB 0.472868 0.827586
134 YLC 0.472868 0.869048
135 5AS 0.472222 0.712766
136 NDC 0.472222 0.855422
137 NAQ 0.471014 0.833333
138 NA7 0.470588 0.864198
139 AYB 0.469697 0.818182
140 YLY 0.467153 0.818182
141 A A 0.466667 0.85
142 NJP 0.466165 0.876543
143 NSS 0.466102 0.788889
144 VMS 0.465517 0.73913
145 54H 0.465517 0.73913
146 PAP 0.464286 0.860759
147 7D4 0.463636 0.795181
148 ITT 0.463636 0.825
149 ATP A A A 0.463415 0.860759
150 YLA 0.462121 0.848837
151 LPA AMP 0.460938 0.784091
152 7MD 0.460317 0.869048
153 G5A 0.460177 0.769231
154 TYR AMP 0.459677 0.864198
155 MYR AMP 0.459016 0.784091
156 ADP BMA 0.458333 0.851852
157 TAD 0.456693 0.845238
158 2A5 0.455357 0.851852
159 P5A 0.454545 0.755319
160 LA8 ALF 3PG 0.453846 0.802326
161 AF3 ADP 3PG 0.453846 0.802326
162 ALF ADP 3PG 0.453846 0.802326
163 7D3 0.453704 0.795181
164 FB0 0.452055 0.793478
165 BTX 0.451852 0.827586
166 JB6 0.45082 0.865854
167 7MC 0.450382 0.848837
168 53H 0.449153 0.731183
169 TSB 0.449153 0.766667
170 AR6 AR6 0.448819 0.85
171 AOC 0.448598 0.7625
172 NDE 0.448276 0.864198
173 A5A 0.448276 0.755556
174 M24 0.446043 0.813953
175 SSA 0.444444 0.788889
176 NAD IBO 0.444444 0.831325
177 AMP DBH 0.444444 0.829268
178 AHZ 0.44186 0.784091
179 DSZ 0.441667 0.788889
180 4TA 0.441176 0.903614
181 52H 0.440678 0.731183
182 5CD 0.44 0.725
183 XYA 0.438776 0.759494
184 RAB 0.438776 0.759494
185 ADN 0.438776 0.759494
186 NVA LMS 0.438017 0.752688
187 5CA 0.436975 0.788889
188 DTA 0.436893 0.731707
189 N0B 0.43662 0.870588
190 A3P 0.436364 0.848101
191 A2P 0.436364 0.835443
192 AV2 0.435897 0.804878
193 62F 0.435065 0.825581
194 FNK 0.435065 0.853933
195 ODP 0.433824 0.890244
196 AVV 0.433333 0.833333
197 3AT 0.431034 0.873418
198 ARG AMP 0.430769 0.816092
199 5N5 0.43 0.7375
200 LSS 0.429752 0.752688
201 NAJ PYZ 0.429577 0.813953
202 7D5 0.428571 0.771084
203 6AD 0.42735 0.802326
204 PPS 0.42735 0.772727
205 EP4 0.427184 0.682353
206 A4D 0.425743 0.7375
207 YSA 0.425197 0.788889
208 6FA 0.423841 0.827586
209 4YB 0.423077 0.791209
210 LEU LMS 0.422764 0.734043
211 5X8 0.421053 0.753086
212 3AM 0.420561 0.8125
213 GSU 0.419355 0.788889
214 KAA 0.419355 0.763441
215 MTA 0.419048 0.698795
216 SFD 0.418301 0.727273
217 J7C 0.418182 0.738095
218 FDA 0.417219 0.862069
219 AMP NAD 0.416667 0.841463
220 NAP 0.416667 0.875
221 A U 0.414815 0.876543
222 ARU 0.414634 0.761364
223 Z5A 0.413793 0.850575
224 P5F 0.41358 0.831461
225 6RE 0.412844 0.729412
226 3DH 0.411215 0.698795
227 WSA 0.410448 0.797753
228 M2T 0.409524 0.666667
229 FAS 0.409091 0.837209
230 A3G 0.409091 0.7875
231 FAD 0.409091 0.837209
232 F2N 0.408537 0.885057
233 DDS 0.40678 0.814815
234 V3L 0.40678 0.85
235 DTP 0.40678 0.839506
236 AMX 0.40411 0.820225
237 NAD BBN 0.403846 0.806818
238 SA8 0.401709 0.72093
239 A5D 0.401709 0.731707
240 GGZ 0.401639 0.75
241 NA0 0.401361 0.864198
242 NHD 0.4 0.8625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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