Receptor
PDB id Resolution Class Description Source Keywords
3RTC 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 SOAKED WITH NAD AND ATP. 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
ALA PRO ALA TRP LEU PHE GLU ALA B:0;
Valid;
none;
submit data
n/a n/a
ATP A:494;
Valid;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
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...
NAD A:493;
A:495;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
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: ALA PRO ALA TRP LEU PHE GLU ALA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: ATP; Similar ligands found: 455
No: Ligand ECFP6 Tc MDL keys Tc
1 HEJ 1 1
2 ATP 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 SAP 0.84 0.945946
11 AGS 0.84 0.945946
12 6YZ 0.833333 0.972222
13 AT4 0.810811 0.958904
14 AN2 0.810811 0.985915
15 25L 0.809524 0.985915
16 AR6 0.802632 0.971831
17 APR 0.802632 0.971831
18 M33 0.8 0.958333
19 TAT 0.794872 0.958904
20 T99 0.794872 0.958904
21 ACQ 0.794872 0.972222
22 AD9 0.792208 0.972222
23 ACP 0.789474 0.972222
24 A 0.788732 0.971429
25 AMP 0.788732 0.971429
26 ANP 0.772152 0.972222
27 HQG 0.756098 0.985915
28 CA0 0.753247 0.945205
29 ADX 0.753247 0.873418
30 A22 0.746988 0.985915
31 KG4 0.74359 0.945205
32 50T 0.74359 0.958333
33 APC 0.734177 0.958904
34 PRX 0.734177 0.893333
35 ABM 0.733333 0.917808
36 45A 0.733333 0.917808
37 ATF 0.731707 0.958904
38 7D4 0.730769 0.905405
39 ITT 0.730769 0.943662
40 A3R 0.729412 0.907895
41 ADQ 0.729412 0.945205
42 A12 0.714286 0.958904
43 AP2 0.714286 0.958904
44 A1R 0.709302 0.907895
45 SRA 0.706667 0.918919
46 5AL 0.698795 0.931507
47 8LE 0.698795 0.894737
48 ADP MG 0.696203 0.943662
49 HFD 0.695122 0.945946
50 JSQ 0.695122 0.945946
51 9X8 0.693182 0.92
52 OAD 0.693182 0.945205
53 AU1 0.6875 0.972222
54 APC MG 0.682927 0.917808
55 8LH 0.682353 0.906667
56 SRP 0.682353 0.906667
57 G5P 0.680851 0.921053
58 OZV 0.678161 0.971831
59 25A 0.678161 0.971831
60 3OD 0.677778 0.945205
61 4AD 0.670455 0.92
62 G3A 0.670213 0.921053
63 8LQ 0.666667 0.906667
64 00A 0.662921 0.883117
65 ATP MG 0.662651 0.943662
66 ADV 0.662651 0.932432
67 ADP PO3 0.662651 0.943662
68 RBY 0.662651 0.932432
69 BIS 0.659341 0.933333
70 OOB 0.659091 0.931507
71 5SV 0.659091 0.848101
72 8QN 0.659091 0.931507
73 GTA 0.65625 0.886076
74 UP5 0.653061 0.92
75 AMO 0.651685 0.932432
76 PAJ 0.651685 0.884615
77 2A5 0.650602 0.918919
78 MAP 0.647727 0.945946
79 3AT 0.647059 0.971831
80 DLL 0.644444 0.931507
81 AHX 0.644444 0.896104
82 PAP 0.642857 0.985714
83 ATR 0.642857 0.971429
84 PTJ 0.641304 0.896104
85 7D3 0.6375 0.905405
86 3UK 0.637363 0.918919
87 SON 0.634146 0.932432
88 A4P 0.633663 0.843373
89 ALF ADP 0.632184 0.87013
90 ADP ALF 0.632184 0.87013
91 LAD 0.630435 0.860759
92 PR8 0.630435 0.85
93 B5V 0.630435 0.906667
94 WAQ 0.630435 0.883117
95 AFH 0.628866 0.884615
96 LMS 0.628205 0.82716
97 DTP 0.627907 0.905405
98 GAP 0.627907 0.893333
99 VO4 ADP 0.625 0.931507
100 ADP VO4 0.625 0.931507
101 FYA 0.623656 0.905405
102 ME8 0.623656 0.839506
103 NB8 0.623656 0.896104
104 TXA 0.623656 0.932432
105 1ZZ 0.623656 0.839506
106 DQV 0.622449 0.958333
107 T5A 0.621359 0.841463
108 ADN 0.619718 0.84507
109 XYA 0.619718 0.84507
110 RAB 0.619718 0.84507
111 DAL AMP 0.611111 0.905405
112 9SN 0.610526 0.871795
113 48N 0.61 0.896104
114 AP0 0.607843 0.896104
115 9ZA 0.604396 0.907895
116 9ZD 0.604396 0.907895
117 B5Y 0.604167 0.894737
118 B5M 0.604167 0.894737
119 YAP 0.604167 0.894737
120 FA5 0.604167 0.906667
121 TXD 0.60396 0.907895
122 6V0 0.60396 0.896104
123 NXX 0.60396 0.932432
124 DND 0.60396 0.932432
125 NAI 0.60396 0.907895
126 NAX 0.60396 0.873418
127 ADP BMA 0.602151 0.918919
128 A2R 0.6 0.985915
129 OMR 0.598039 0.851852
130 TXE 0.598039 0.907895
131 XAH 0.597938 0.839506
132 7DT 0.593023 0.985714
133 AOC 0.592593 0.821918
134 4UV 0.591837 0.894737
135 DDS 0.590909 0.878378
136 139 0.590476 0.873418
137 CNA 0.584906 0.932432
138 6AD 0.58427 0.909091
139 5AS 0.583333 0.77907
140 5N5 0.581081 0.819444
141 4UU 0.58 0.894737
142 GA7 0.58 0.906667
143 4TC 0.576923 0.896104
144 ADJ 0.575472 0.851852
145 A4D 0.573333 0.819444
146 5CD 0.573333 0.805556
147 A3P 0.571429 0.971429
148 RGT 0.571429 0.958904
149 7D5 0.56962 0.878378
150 LAQ 0.568627 0.839506
151 NO7 0.565217 0.932432
152 F2R 0.564815 0.864198
153 80F 0.563636 0.841463
154 YLP 0.563107 0.819277
155 A A 0.5625 0.944444
156 UPA 0.561905 0.907895
157 AV2 0.56044 0.917808
158 COD 0.559633 0.811765
159 4UW 0.557692 0.860759
160 JB6 0.556701 0.883117
161 ATP A 0.555556 0.930556
162 ATP A A A 0.555556 0.930556
163 3AM 0.555556 0.929577
164 A2P 0.552941 0.957143
165 TYM 0.552381 0.906667
166 NA7 0.552083 0.958904
167 EP4 0.551282 0.753247
168 MYR AMP 0.55102 0.817073
169 PPS 0.549451 0.873418
170 YLB 0.54717 0.819277
171 YLC 0.54717 0.839506
172 H1Q 0.545455 0.90411
173 NAD 0.545455 0.931507
174 DAT 0.545455 0.905405
175 TYR AMP 0.544554 0.87013
176 G5A 0.544444 0.77907
177 DTA 0.544304 0.786667
178 M2T 0.544304 0.734177
179 3DH 0.54321 0.773333
180 128 0.542857 0.776471
181 AHZ 0.538462 0.817073
182 GTP 0.537634 0.92
183 SSA 0.537634 0.8
184 MTA 0.5375 0.773333
185 IOT 0.537037 0.831325
186 A3D 0.535714 0.918919
187 7MD 0.533981 0.8625
188 AR6 AR6 0.533981 0.917808
189 ARG AMP 0.533981 0.829268
190 YLA 0.53211 0.819277
191 AMP DBH 0.529412 0.893333
192 IMO 0.529412 0.929577
193 TAD 0.528846 0.884615
194 AYB 0.527273 0.809524
195 HDV 0.526882 0.893333
196 A5A 0.526882 0.807229
197 TSB 0.526316 0.819277
198 EAD 0.525424 0.873418
199 2AM 0.52439 0.943662
200 6RE 0.52381 0.759494
201 6MZ 0.523256 0.930556
202 7DD 0.522727 0.985714
203 V3L 0.521739 0.971831
204 AVV 0.520833 0.896104
205 BTX 0.517857 0.841463
206 NAE 0.517241 0.894737
207 VMS 0.515789 0.788235
208 54H 0.515789 0.788235
209 52H 0.515789 0.77907
210 NSS 0.515464 0.8
211 BT5 0.513274 0.831325
212 NAQ 0.512821 0.871795
213 ZAS 0.511905 0.766234
214 A3N 0.511628 0.786667
215 J7C 0.511628 0.769231
216 5X8 0.511111 0.763158
217 8X1 0.510417 0.752809
218 53H 0.510417 0.77907
219 5CA 0.510417 0.8
220 ARU 0.510204 0.860759
221 NVA LMS 0.510204 0.752809
222 AF3 ADP 3PG 0.509259 0.8375
223 ZID 0.508475 0.918919
224 P1H 0.508197 0.851852
225 OVE 0.505882 0.905405
226 S4M 0.505747 0.666667
227 LEU LMS 0.50505 0.752809
228 LPA AMP 0.504673 0.817073
229 7MC 0.504587 0.841463
230 DSZ 0.5 0.8
231 MAO 0.5 0.759036
232 DSH 0.5 0.725
233 FB0 0.5 0.804598
234 P5A 0.5 0.744444
235 DZD 0.5 0.884615
236 LSS 0.5 0.761364
237 NDE 0.495935 0.932432
238 N0B 0.495798 0.819277
239 M24 0.495726 0.85
240 YLY 0.495726 0.809524
241 NJP 0.495575 0.945946
242 9K8 0.49505 0.714286
243 MGP 0.494737 0.884615
244 6C6 0.494624 0.881579
245 NAJ PZO 0.491379 0.848101
246 0WD 0.491228 0.921053
247 6G0 0.489583 0.884615
248 GJV 0.488636 0.75
249 6FA 0.488189 0.841463
250 5AD 0.486842 0.746479
251 GSU 0.485149 0.77907
252 KAA 0.485149 0.752809
253 71V 0.483146 0.907895
254 A3G 0.482759 0.8
255 NEC 0.482759 0.746667
256 ODP 0.482456 0.909091
257 FAS 0.48062 0.851852
258 FAD 0.48062 0.851852
259 7D7 0.480519 0.743243
260 FDA 0.480315 0.833333
261 N6P 0.48 0.915493
262 2SA 0.479167 0.932432
263 GP3 0.478723 0.921053
264 4TA 0.478261 0.807229
265 AMP NAD 0.478261 0.905405
266 SFG 0.478261 0.75
267 G A A A 0.478261 0.871795
268 NDP 0.477876 0.921053
269 NPW 0.477876 0.886076
270 NDC 0.47619 0.871795
271 YSA 0.47619 0.77907
272 LQJ 0.47619 0.917808
273 NAJ PYZ 0.475 0.807229
274 MGO 0.474227 0.860759
275 NZQ 0.473684 0.909091
276 6IA 0.473684 0.8375
277 GDP 0.473684 0.92
278 TXP 0.473684 0.921053
279 A7D 0.472527 0.776316
280 J4G 0.470588 0.92
281 SFD 0.469231 0.734043
282 A5D 0.468085 0.786667
283 ZDA 0.468085 0.864865
284 SA8 0.468085 0.707317
285 12D 0.46789 0.785714
286 PGS 0.467391 0.883117
287 MHZ 0.467391 0.697674
288 8PZ 0.466667 0.8
289 62F 0.466165 0.8625
290 DA 0.465909 0.878378
291 D5M 0.465909 0.878378
292 GGZ 0.464646 0.825
293 SAH 0.463158 0.74359
294 SAI 0.463158 0.734177
295 FAY 0.462687 0.8625
296 Y3J 0.4625 0.726027
297 B1U 0.462264 0.736264
298 PO4 PO4 A A A A PO4 0.460784 0.902778
299 AAM 0.460674 0.971429
300 RFL 0.459259 0.821429
301 HF7 0.459184 0.893333
302 SMM 0.459184 0.686047
303 C2R 0.458824 0.90411
304 AMZ 0.458824 0.916667
305 SAM 0.458333 0.690476
306 A3S 0.456522 0.810811
307 FNK 0.455224 0.804598
308 U A 0.453782 0.907895
309 7C5 0.453704 0.818182
310 AAT 0.453608 0.707317
311 EEM 0.453608 0.690476
312 A G 0.452991 0.883117
313 XNP 0.452991 0.873418
314 PRT 0.45283 0.931507
315 AIR 0.451219 0.901408
316 62X 0.45098 0.666667
317 KOY 0.45045 0.802632
318 DCA 0.45 0.823529
319 GSP 0.45 0.873418
320 ETB 0.45 0.833333
321 N5O 0.449438 0.763158
322 U A G G 0.449153 0.883117
323 NIA 0.448276 0.822785
324 A3T 0.446809 0.821918
325 A A A 0.446602 0.905405
326 K15 0.446602 0.682353
327 PUA 0.446281 0.884615
328 6K6 0.445545 0.930556
329 GEK 0.445545 0.7375
330 4YB 0.445455 0.761364
331 S7M 0.444444 0.690476
332 1DG 0.443548 0.921053
333 DG1 0.443548 0.921053
334 Z5A 0.443548 0.77907
335 0T1 0.442623 0.823529
336 COA 0.442623 0.823529
337 WSA 0.442478 0.788235
338 N5A 0.43956 0.736842
339 8BR 0.43956 0.906667
340 8Q2 0.438596 0.772727
341 101 0.438202 0.878378
342 IDP 0.4375 0.918919
343 NVA 2AD 0.4375 0.759494
344 9JJ 0.435714 0.8625
345 NAP 0.435484 0.945205
346 APU 0.434783 0.894737
347 A U 0.434783 0.87013
348 7RP 0.433333 0.928571
349 A6D 0.432692 0.722892
350 30N 0.432 0.752688
351 CAO 0.432 0.795455
352 TAP 0.432 0.907895
353 COS 0.432 0.804598
354 J7V 0.432 0.833333
355 AMX 0.432 0.833333
356 V1N 0.431193 0.917808
357 649 0.429825 0.744444
358 P5F 0.429577 0.823529
359 CMX 0.428571 0.823529
360 SCO 0.428571 0.823529
361 NA0 0.428571 0.932432
362 7RA 0.428571 0.957747
363 GAV 0.427184 0.884615
364 0UM 0.427184 0.698795
365 QQY 0.426966 0.815789
366 1RB 0.426966 0.885714
367 ACK 0.426966 0.861111
368 G1R 0.425743 0.907895
369 GCP 0.425743 0.896104
370 FAM 0.425197 0.804598
371 ACO 0.425197 0.795455
372 FCX 0.425197 0.795455
373 OZP 0.424779 0.728395
374 GNH 0.424242 0.907895
375 F2N 0.423611 0.813953
376 GKE 0.422018 0.884615
377 GDC 0.422018 0.884615
378 GDD 0.422018 0.884615
379 HAX 0.421875 0.804598
380 3AD 0.421687 0.805556
381 GNP 0.421569 0.896104
382 9GM 0.421569 0.896104
383 FA9 0.42069 0.864198
384 TM1 0.420561 0.77381
385 KB1 0.420561 0.698795
386 9BG 0.420168 0.896104
387 H6Y 0.42 0.945205
388 2MC 0.419847 0.769231
389 FYN 0.418605 0.823529
390 3KK 0.418605 0.804598
391 S8M 0.417476 0.759494
392 7L1 0.417323 0.795455
393 26A 0.416667 0.763158
394 NHD 0.416667 0.905405
395 2VA 0.416667 0.8
396 HZ2 0.415929 0.731707
397 QQX 0.41573 0.805195
398 SOP 0.415385 0.804598
399 KGP 0.415385 0.729167
400 COK 0.415385 0.804598
401 YZS 0.415385 0.729167
402 MCD 0.415385 0.804598
403 CA6 0.415385 0.729167
404 OXK 0.415385 0.804598
405 YE1 0.413534 0.813953
406 AS 0.413043 0.833333
407 FAI 0.413043 0.916667
408 RMB 0.413043 0.873239
409 CMC 0.412214 0.804598
410 CO6 0.412214 0.804598
411 1VU 0.412214 0.795455
412 NMX 0.412214 0.76087
413 SXZ 0.411215 0.710843
414 ANZ 0.410714 0.8
415 SCA 0.410448 0.804598
416 CAJ 0.409091 0.804598
417 SCD 0.409091 0.823529
418 HY8 0.408696 0.731707
419 EO7 0.408602 0.788235
420 D3Y 0.407767 0.789474
421 CC5 0.407407 0.816901
422 KGA 0.407407 0.744681
423 KH3 0.40708 0.674419
424 SLU 0.406504 0.770115
425 A C A C 0.406504 0.848101
426 5GP 0.40625 0.906667
427 G 0.40625 0.906667
428 KGJ 0.406015 0.752688
429 A1S 0.406015 0.804598
430 IVC 0.406015 0.813953
431 MLC 0.406015 0.804598
432 3HC 0.406015 0.813953
433 BCO 0.406015 0.804598
434 1HE 0.406015 0.786517
435 GTG 0.405405 0.886076
436 NMN AMP PO4 0.404959 0.87013
437 3L1 0.404762 0.773333
438 3D1 0.404762 0.773333
439 2BA 0.404255 0.915493
440 CMP 0.404255 0.901408
441 VRT 0.40404 0.769231
442 SO8 0.40404 0.789474
443 SO5 0.402985 0.721649
444 MCA 0.402985 0.795455
445 CAA 0.402985 0.813953
446 COO 0.402985 0.804598
447 LCV 0.402985 0.721649
448 G2R 0.401869 0.884615
449 3NZ 0.401869 0.782051
450 YXR 0.4 0.729167
451 2CP 0.4 0.795455
452 ZZB 0.4 0.77381
453 MC4 0.4 0.76087
454 YXS 0.4 0.729167
455 2FA 0.4 0.813333
Ligand no: 3; Ligand: NAD; Similar ligands found: 244
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 ADP MG 0.584906 0.957747
22 A2D 0.576923 0.958333
23 ADP 0.575472 0.931507
24 NGD 0.574803 0.922078
25 BA3 0.566038 0.958333
26 M33 0.564815 0.918919
27 ADP PO3 0.563636 0.957747
28 ATP MG 0.563636 0.957747
29 AP5 0.560748 0.958333
30 B4P 0.560748 0.958333
31 AT4 0.555556 0.894737
32 AN2 0.555556 0.918919
33 GAP 0.553571 0.932432
34 OOB 0.551724 0.972222
35 CA0 0.550459 0.932432
36 9JJ 0.546053 0.898734
37 ACP 0.545455 0.906667
38 HEJ 0.545455 0.931507
39 KG4 0.545455 0.932432
40 ATP 0.545455 0.931507
41 DQV 0.544 0.972222
42 ALF ADP 0.54386 0.883117
43 ADP ALF 0.54386 0.883117
44 DAL AMP 0.543103 0.945205
45 8LQ 0.543103 0.92
46 AQP 0.540541 0.931507
47 AR6 0.540541 0.931507
48 5FA 0.540541 0.931507
49 APR 0.540541 0.931507
50 VO4 ADP 0.53913 0.945205
51 ADP VO4 0.53913 0.945205
52 AGS 0.535714 0.883117
53 AD9 0.535714 0.906667
54 SAP 0.535714 0.883117
55 WAQ 0.533333 0.896104
56 ABM 0.53271 0.905405
57 45A 0.53271 0.905405
58 00A 0.529412 0.921053
59 DLL 0.529412 0.972222
60 ACQ 0.526316 0.906667
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 OAD 0.525 0.932432
64 ADX 0.522523 0.839506
65 8LE 0.521739 0.907895
66 5AL 0.521739 0.945205
67 A1R 0.521008 0.871795
68 9SN 0.520325 0.909091
69 AMP 0.518868 0.930556
70 A 0.518868 0.930556
71 50T 0.517857 0.893333
72 ATF 0.517241 0.894737
73 3OD 0.516393 0.932432
74 1ZZ 0.516393 0.851852
75 SON 0.513514 0.92
76 PRX 0.513274 0.881579
77 SRP 0.512821 0.92
78 8LH 0.512821 0.92
79 6YZ 0.512821 0.906667
80 ADP BMA 0.512397 0.932432
81 9X8 0.512397 0.883117
82 3UK 0.512397 0.958904
83 MYR AMP 0.512195 0.851852
84 NAJ PZO 0.510949 0.909091
85 NMN 0.509434 0.875
86 HQG 0.508475 0.918919
87 A3R 0.508333 0.871795
88 B5V 0.508197 0.945946
89 AMP DBH 0.507937 0.906667
90 A22 0.504202 0.945205
91 ATP A A A 0.504 0.971831
92 B5M 0.504 0.933333
93 FA5 0.504 0.945946
94 ATP A 0.504 0.971831
95 8QN 0.5 0.945205
96 NAX 0.496183 0.886076
97 TYR AMP 0.496063 0.933333
98 PR8 0.495935 0.8625
99 ADQ 0.495868 0.932432
100 PAJ 0.495868 0.873418
101 4AD 0.495868 0.933333
102 AMO 0.495868 0.92
103 APC MG 0.495652 0.931507
104 AP2 0.495495 0.894737
105 A12 0.495495 0.894737
106 AHZ 0.492308 0.851852
107 YAP 0.492063 0.933333
108 FYA 0.491935 0.918919
109 AHX 0.491803 0.884615
110 4UU 0.488372 0.933333
111 5SV 0.487603 0.8375
112 T99 0.487179 0.894737
113 TAT 0.487179 0.894737
114 APC 0.486957 0.894737
115 SRA 0.486239 0.881579
116 NAI 0.484848 0.921053
117 6V0 0.484848 0.909091
118 GTA 0.484615 0.898734
119 LAD 0.483871 0.873418
120 A A 0.483871 0.958333
121 AU1 0.482456 0.906667
122 F2R 0.481752 0.831325
123 TXE 0.481203 0.921053
124 AF3 ADP 3PG 0.481203 0.873418
125 OMR 0.481203 0.841463
126 LAQ 0.480916 0.851852
127 G3A 0.48062 0.909091
128 B5Y 0.480315 0.933333
129 TXA 0.48 0.92
130 BIS 0.48 0.871795
131 NB8 0.48 0.884615
132 ME8 0.48 0.851852
133 PTJ 0.48 0.884615
134 139 0.477941 0.886076
135 LPA AMP 0.477273 0.851852
136 ARG AMP 0.476923 0.841463
137 AR6 AR6 0.476923 0.958333
138 G5P 0.476923 0.909091
139 AFH 0.476923 0.873418
140 25L 0.47619 0.945205
141 NAJ PYZ 0.475524 0.864198
142 25A 0.47541 0.958333
143 9ZA 0.47541 0.896104
144 9ZD 0.47541 0.896104
145 OZV 0.47541 0.931507
146 DZD 0.47482 0.897436
147 TXD 0.473684 0.921053
148 4UV 0.472868 0.933333
149 TYM 0.470149 0.945946
150 ADV 0.470085 0.894737
151 RBY 0.470085 0.894737
152 4TA 0.467626 0.864198
153 48N 0.466165 0.884615
154 XAH 0.465116 0.851852
155 4UW 0.462687 0.897436
156 M24 0.461538 0.886076
157 80F 0.460993 0.853659
158 IOT 0.459854 0.821429
159 T5A 0.456522 0.853659
160 EAD 0.455782 0.886076
161 MAP 0.455285 0.883117
162 GA7 0.454545 0.894737
163 BT5 0.453901 0.821429
164 A4P 0.452555 0.833333
165 UP5 0.451852 0.933333
166 PAP 0.445378 0.917808
167 4TC 0.445255 0.909091
168 AP0 0.445255 0.884615
169 YLP 0.444444 0.831325
170 P1H 0.443709 0.864198
171 AOC 0.442478 0.810811
172 Z5A 0.439189 0.833333
173 LMS 0.4375 0.817073
174 2A5 0.436975 0.857143
175 A G 0.43662 0.921053
176 COD 0.43662 0.802326
177 G A A A 0.43662 0.909091
178 ADJ 0.435714 0.841463
179 YLB 0.434783 0.831325
180 YLC 0.434783 0.851852
181 U A G G 0.433566 0.921053
182 ATR 0.433333 0.90411
183 7MD 0.432836 0.851852
184 8X1 0.432 0.764045
185 G5A 0.429752 0.790698
186 PO4 PO4 A A A A PO4 0.429688 0.943662
187 TAD 0.42963 0.873418
188 5AS 0.42735 0.770115
189 BTX 0.426573 0.831325
190 YLA 0.425532 0.831325
191 DSZ 0.425197 0.790698
192 NCN 0.424779 0.805556
193 UPA 0.42446 0.921053
194 8PZ 0.424242 0.811765
195 VMS 0.424 0.8
196 54H 0.424 0.8
197 9K8 0.423077 0.744444
198 N0B 0.422819 0.853659
199 6AD 0.422764 0.85
200 AYB 0.422535 0.821429
201 7D3 0.422414 0.844156
202 YLY 0.421769 0.821429
203 TSB 0.420635 0.809524
204 ODP 0.41958 0.922078
205 AV2 0.419355 0.855263
206 A5A 0.419355 0.819277
207 FB0 0.419355 0.775281
208 NNR 0.419048 0.739726
209 A A A 0.418605 0.918919
210 U A 0.417808 0.946667
211 649 0.417266 0.775281
212 NMN AMP PO4 0.416667 0.933333
213 H1Q 0.416667 0.917808
214 SSA 0.416 0.790698
215 P5A 0.415385 0.755556
216 LSS 0.414062 0.772727
217 A2R 0.412698 0.918919
218 52H 0.412698 0.790698
219 JB6 0.412214 0.896104
220 5N5 0.411215 0.783784
221 YSA 0.410448 0.811765
222 B1U 0.410448 0.786517
223 53H 0.409449 0.790698
224 5CA 0.409449 0.790698
225 ITT 0.408333 0.878378
226 7D4 0.408333 0.844156
227 NA7 0.407692 0.894737
228 LEU LMS 0.407692 0.784091
229 5CD 0.407407 0.794521
230 0WD 0.406897 0.909091
231 A3P 0.40678 0.930556
232 JSQ 0.406504 0.883117
233 HFD 0.406504 0.883117
234 AVV 0.40625 0.860759
235 RAB 0.40566 0.808219
236 ADN 0.40566 0.808219
237 XYA 0.40566 0.808219
238 FDA 0.405063 0.823529
239 GSU 0.40458 0.790698
240 7MC 0.404255 0.831325
241 NSS 0.403101 0.811765
242 6FA 0.402516 0.853659
243 NVA LMS 0.4 0.784091
244 PPS 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3RS8; Ligand: APR; 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: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3rs8.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 3RS8; Ligand: ALA TRP LEU PHE GLU ALA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 3rs8.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 23) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 24; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 25; Query (leader) PDB : 3RS8; Ligand: APR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 25) in the query (biounit: 3rs8.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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