Receptor
PDB id Resolution Class Description Source Keywords
4Y6Q 1.9 Å EC: 3.5.1.- HUMAN SIRT2 IN COMPLEX WITH 2-O-MYRISTOYL-ADP-RIBOSE HOMO SAPIENS SIRTUIN SIRT NAD-DEPENDENT DEACETYLASE 2-O-MYRISTOYL-ADP-ACYL-ADP-RIBOSE COMPLEX DEACYLASE INTERMEDIATE HYDROLAS
Ref.: KINETIC AND STRUCTURAL BASIS FOR ACYL-GROUP SELECTI NAD(+) DEPENDENCE IN SIRTUIN-CATALYZED DEACYLATION. BIOCHEMISTRY V. 54 3037 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:501;
D:501;
C:501;
B:501;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
HIS ALA SER ILE ASP ALA GLN B:349;
A:349;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
OMR C:502;
D:502;
B:502;
A:502;
Valid;
Valid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0.157;
none;
none;
submit data
769.671 C29 H49 N5 O15 P2 CCCCC...
HIS ALA SER ILE ASP ALA D:349;
C:349;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DY5 1.95 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT2 IN COMPLEX WITH A SIRREAL P FRAGMENT HOMO SAPIENS HYDROLASE HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DEVELOPMENT OF AN AFFINITY PROBE FO 2. ANGEW.CHEM.INT.ED.ENGL. V. 55 2252 2016
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
2 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
3 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
4 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
5 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
6 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
7 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
9 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
10 5DY5 ic50 = 0.118 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
11 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
12 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
13 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
14 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
15 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
16 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
17 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
2 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
3 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
4 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
5 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
6 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
7 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
9 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
10 5DY5 ic50 = 0.118 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
11 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
12 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
13 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
14 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
15 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
16 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
17 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1SZD Kd = 29.16 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 1Q1A - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
3 1SZC - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
4 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
5 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
6 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
7 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
8 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
9 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
10 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
12 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
13 5DY5 ic50 = 0.118 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
14 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
15 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
16 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
17 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
18 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
19 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
20 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
21 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
22 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
23 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
24 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
25 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
26 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
27 4C7B - ARG HIS LYS FDL n/a n/a
28 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
29 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
30 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
31 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
32 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
33 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
34 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
35 4I5I - 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OMR; Similar ligands found: 292
No: Ligand ECFP6 Tc MDL keys Tc
1 OMR 1 1
2 OAD 0.76 0.9
3 1ZZ 0.728155 0.9875
4 MYR AMP 0.657407 0.962963
5 A2D 0.652632 0.851852
6 5SV 0.647619 0.95
7 APR 0.64 0.875
8 AR6 0.64 0.875
9 WAQ 0.638889 0.91358
10 3OD 0.633027 0.9
11 BA3 0.622449 0.851852
12 SAP 0.617647 0.811765
13 AGS 0.617647 0.811765
14 B4P 0.616162 0.851852
15 AP5 0.616162 0.851852
16 AN2 0.61 0.841463
17 A22 0.607477 0.841463
18 M33 0.60396 0.864198
19 ADP 0.6 0.851852
20 ATP 0.598039 0.851852
21 5FA 0.592233 0.851852
22 PRX 0.592233 0.9
23 AQP 0.592233 0.851852
24 CA0 0.588235 0.876543
25 AD9 0.586538 0.831325
26 ACP 0.582524 0.831325
27 ANP 0.575472 0.831325
28 BIS 0.575221 0.845238
29 5AL 0.570093 0.8875
30 ATF 0.564815 0.821429
31 ACQ 0.560748 0.831325
32 ADX 0.557692 0.775281
33 25L 0.556522 0.841463
34 AMP 0.555556 0.82716
35 A 0.555556 0.82716
36 ABM 0.554455 0.851852
37 4AD 0.553571 0.855422
38 A1R 0.553571 0.845238
39 ADQ 0.553571 0.853659
40 50T 0.552381 0.819277
41 SRA 0.55 0.788235
42 00A 0.548673 0.823529
43 TXA 0.547826 0.888889
44 SRP 0.545455 0.843373
45 LAQ 0.545455 0.870588
46 OOB 0.544643 0.864198
47 8QN 0.544643 0.8875
48 25A 0.544643 0.829268
49 PAJ 0.539823 0.869048
50 PR8 0.53913 0.880952
51 NAI 0.536585 0.823529
52 DLL 0.535088 0.864198
53 PTJ 0.534483 0.857143
54 SON 0.533333 0.865854
55 AMP MG 0.529412 0.785714
56 A12 0.528846 0.843373
57 AP2 0.528846 0.843373
58 48N 0.528455 0.879518
59 YLB 0.528 0.916667
60 ADV 0.527778 0.865854
61 RBY 0.527778 0.865854
62 A2R 0.526786 0.864198
63 AMO 0.526316 0.865854
64 LAD 0.525862 0.869048
65 GTA 0.52459 0.806818
66 DND 0.524194 0.865854
67 NXX 0.524194 0.865854
68 CNA 0.523438 0.843373
69 BT5 0.523077 0.840909
70 AHX 0.521739 0.813953
71 ME8 0.521368 0.870588
72 TXE 0.52 0.845238
73 APC 0.518519 0.843373
74 GAP 0.518182 0.831325
75 TAT 0.518182 0.821429
76 3UK 0.517241 0.853659
77 COD 0.515385 0.863636
78 AU1 0.514019 0.831325
79 ADP MG 0.514019 0.797619
80 4UV 0.512397 0.833333
81 6V0 0.512 0.813953
82 NAX 0.512 0.816092
83 TXD 0.512 0.845238
84 ADP BEF 0.509259 0.77907
85 BEF ADP 0.509259 0.77907
86 NB8 0.508475 0.835294
87 YAP 0.508333 0.833333
88 G3A 0.508197 0.813953
89 ANP MG 0.504425 0.790698
90 XAH 0.504132 0.827586
91 G5P 0.504065 0.813953
92 4UU 0.504065 0.833333
93 YLP 0.504 0.916667
94 AP0 0.503937 0.835294
95 T5A 0.503876 0.829545
96 4UW 0.5 0.847059
97 9SN 0.5 0.813953
98 ADP PO3 0.5 0.82716
99 UP5 0.5 0.833333
100 IOT 0.496124 0.840909
101 FA5 0.495868 0.843373
102 FYA 0.495798 0.819277
103 MAP 0.495652 0.811765
104 DAL AMP 0.495652 0.864198
105 ADP ALF 0.495575 0.770115
106 ALF ADP 0.495575 0.770115
107 ATP MG 0.495495 0.797619
108 UPA 0.492188 0.823529
109 LPA AMP 0.492063 0.848837
110 AFH 0.491935 0.804598
111 AYB 0.48855 0.905882
112 A4P 0.488372 0.752688
113 ATR 0.486486 0.82716
114 5AS 0.481481 0.752688
115 NAD 0.481203 0.841463
116 BTX 0.481203 0.829545
117 139 0.480916 0.837209
118 4TC 0.48062 0.813953
119 YLC 0.48062 0.870588
120 NA7 0.478992 0.865854
121 ADP VO4 0.478261 0.819277
122 VO4 ADP 0.478261 0.819277
123 NAQ 0.478261 0.857143
124 A3D 0.474074 0.853659
125 AOC 0.471698 0.722892
126 ADJ 0.469697 0.83908
127 7MC 0.469231 0.894118
128 FB0 0.468966 0.876405
129 7MD 0.468254 0.870588
130 EAD 0.468085 0.837209
131 ADP BMA 0.466667 0.831325
132 K15 0.466667 0.821429
133 NZQ 0.466165 0.804598
134 P1H 0.465278 0.860465
135 TAD 0.464567 0.825581
136 YLY 0.463768 0.928571
137 ODP 0.462687 0.804598
138 TYM 0.461538 0.843373
139 AHZ 0.460938 0.848837
140 PAP 0.460177 0.839506
141 ITT 0.459459 0.804878
142 JB6 0.459016 0.823529
143 NDP 0.458647 0.813953
144 YLA 0.458647 0.850575
145 ARU 0.458333 0.804598
146 NVA LMS 0.458333 0.774194
147 TSB 0.457627 0.769231
148 A5A 0.456897 0.758242
149 AR6 AR6 0.456693 0.829268
150 G5A 0.45614 0.715789
151 TYR AMP 0.456 0.821429
152 DZD 0.455882 0.847059
153 NJP 0.451852 0.833333
154 2A5 0.451327 0.831325
155 MFK 0.45098 0.877778
156 MYA 0.45098 0.877778
157 DCC 0.45098 0.877778
158 5F9 0.45098 0.877778
159 ST9 0.45098 0.877778
160 UCC 0.45098 0.877778
161 A A 0.45082 0.807229
162 NAE 0.45 0.855422
163 NSS 0.45 0.734043
164 52H 0.449153 0.734043
165 54H 0.449153 0.741935
166 VMS 0.449153 0.741935
167 ADN 0.44898 0.740741
168 XYA 0.44898 0.740741
169 RAB 0.44898 0.740741
170 0WD 0.448529 0.813953
171 ATP A A A 0.448 0.817073
172 3DH 0.447619 0.743902
173 7D4 0.446429 0.797619
174 A2P 0.445455 0.814815
175 53H 0.445378 0.734043
176 CO8 0.444444 0.877778
177 FDA 0.442953 0.782609
178 NHM 0.442308 0.877778
179 UOQ 0.442308 0.877778
180 NHW 0.442308 0.877778
181 FNK 0.441558 0.776596
182 NAD IBO 0.441176 0.811765
183 SSA 0.440678 0.734043
184 6FA 0.44 0.808989
185 P5A 0.439024 0.757895
186 0ET 0.43871 0.877778
187 ARG AMP 0.438462 0.797753
188 LSS 0.438017 0.736842
189 NPW 0.437037 0.806818
190 EP4 0.436893 0.705882
191 7D3 0.436364 0.797619
192 6AD 0.435897 0.804598
193 5CD 0.435644 0.707317
194 SFD 0.434211 0.712871
195 FAS 0.434211 0.818182
196 FAD 0.434211 0.818182
197 2AM 0.433962 0.804878
198 TXP 0.433824 0.835294
199 ZID 0.433566 0.831325
200 5CA 0.433333 0.734043
201 M24 0.432624 0.795455
202 A3P 0.432432 0.82716
203 62F 0.432258 0.806818
204 HXC 0.431373 0.877778
205 LEU LMS 0.430894 0.736842
206 MRR 0.43038 0.877778
207 MRS 0.43038 0.877778
208 3AM 0.429907 0.792683
209 5X8 0.429825 0.714286
210 AVV 0.429752 0.835294
211 0T1 0.429577 0.875
212 CAJ 0.42953 0.897727
213 NAJ PZO 0.428571 0.772727
214 649 0.428571 0.757895
215 ALF ADP 3PG 0.428571 0.784091
216 AF3 ADP 3PG 0.428571 0.784091
217 LA8 ALF 3PG 0.428571 0.784091
218 4TA 0.427536 0.797753
219 KAA 0.427419 0.747368
220 GSU 0.427419 0.752688
221 V3L 0.42735 0.851852
222 RFL 0.426752 0.791209
223 NAJ PYZ 0.426573 0.775281
224 7C5 0.426357 0.744186
225 DSZ 0.42623 0.752688
226 5N5 0.425743 0.719512
227 NDE 0.425676 0.821429
228 DCA 0.425532 0.875
229 8Z2 0.425 0.868132
230 HDC 0.424051 0.877778
231 PPS 0.423729 0.755556
232 N0B 0.423611 0.850575
233 F2N 0.423313 0.784946
234 OVE 0.422018 0.776471
235 6RE 0.422018 0.674157
236 YSA 0.421875 0.715789
237 A4D 0.421569 0.719512
238 FAY 0.420382 0.827586
239 NDC 0.42 0.879518
240 KH3 0.419847 0.811765
241 DTA 0.419048 0.714286
242 M2T 0.419048 0.689655
243 AMP DBH 0.418605 0.809524
244 NEC 0.418182 0.719512
245 CMX 0.417808 0.875
246 XNP 0.417266 0.795455
247 S7M 0.416667 0.767442
248 ETB 0.415493 0.842697
249 MTA 0.415094 0.722892
250 J7C 0.414414 0.681818
251 NAD CJ3 0.414013 0.744681
252 AMP NAD 0.413793 0.843373
253 NAP 0.413793 0.831325
254 AAT 0.411765 0.704545
255 7D5 0.411215 0.77381
256 P5F 0.411043 0.793478
257 DG1 0.410959 0.813953
258 30N 0.410959 0.783505
259 Z5A 0.410959 0.771739
260 AMX 0.410959 0.863636
261 1DG 0.410959 0.813953
262 GJV 0.410714 0.685393
263 S4M 0.410714 0.741573
264 NAD BBN 0.410256 0.769231
265 SA8 0.410256 0.764706
266 COA 0.409722 0.853933
267 4YB 0.409091 0.736842
268 FAD CNX 0.408537 0.8125
269 NA0 0.408163 0.843373
270 SAH 0.40678 0.738095
271 MCD 0.406667 0.897727
272 DSH 0.405405 0.72093
273 FAM 0.405405 0.835165
274 FCX 0.405405 0.846154
275 SFG 0.405172 0.743902
276 SMM 0.404959 0.761364
277 NMX 0.403974 0.791667
278 3AT 0.403361 0.829268
279 DTP 0.403361 0.819277
280 0UM 0.403226 0.797619
281 HAX 0.402685 0.835165
282 COA MYR 0.402516 0.866667
283 PLM COA 0.402516 0.866667
284 COA PLM 0.402516 0.866667
285 7DT 0.401709 0.839506
286 TAP 0.401361 0.781609
287 COS 0.401361 0.835165
288 CAO 0.401361 0.826087
289 EEM 0.4 0.747126
290 62X 0.4 0.781609
291 7DD 0.4 0.839506
292 CS8 0.4 0.868132
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DY5; Ligand: 5GR; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 5dy5.bio2) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5H6S HDH 0.0296 0.43758 1.64474
2 4GNI ATP 0.01376 0.43365 1.64474
3 4PW3 MSS 0.03008 0.40767 1.64474
4 4XCP PLM 0.007443 0.4677 1.76471
5 3GU3 SAH 0.0341 0.42325 2.46479
6 3NJQ NJQ 0.03662 0.4118 2.59067
7 4DMG SAM 0.02174 0.43027 2.63158
8 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.04819 0.41166 2.63158
9 3EGV SAH 0.04068 0.40658 2.75591
10 2CXG GLC GLC 0.01168 0.46236 2.96053
11 3L9W GSH 0.01635 0.40082 2.96053
12 3VYW SAM 0.03158 0.40407 3.57143
13 3G58 988 0.03462 0.42288 3.61842
14 2FKA BEF 0.03873 0.42722 3.87597
15 1YXM ADE 0.03398 0.42537 3.9604
16 1TZJ A3B 0.01933 0.44683 4.27632
17 1HFU NAG NDG 0.01527 0.44599 4.27632
18 1QXA GLY GLY GLY 0.04802 0.41148 4.27632
19 1T9D FAD 0.0002419 0.44685 4.60526
20 4K91 SIN 0.04634 0.4135 4.60526
21 2AF6 BRU 0.03579 0.43136 4.65116
22 5HCN DAO 0.0273 0.43644 4.93421
23 4NTM 2K8 0.0231 0.43253 4.95868
24 1PNO NAP 0.00217 0.43512 5
25 2OOR TXP 0.001603 0.4461 5.17241
26 1KYQ NAD 0.0173 0.42534 5.47445
27 1SQL GUN 0.001408 0.51355 5.47945
28 5CQG 55C 0.02601 0.43913 5.59211
29 1L3I SAH 0.007707 0.42197 5.72917
30 2XG5 EC2 0.04528 0.42655 5.78035
31 2XG5 EC5 0.04528 0.42655 5.78035
32 1DEK DGP 0.03641 0.40627 5.80913
33 3LL5 IP8 0.03276 0.43105 6.0241
34 1G7C 5GP 0.03693 0.42133 6.25
35 2JBM SRT 0.04697 0.41578 6.35452
36 4ONQ SFG 0.03189 0.40913 6.57895
37 2PRG BRL 0.03465 0.41012 6.81818
38 2WH8 II2 0.01346 0.44954 7.56579
39 1LSS NAD 0.03495 0.40196 8.88158
40 1NU4 MLA 0.0193 0.4605 9.27835
41 5A3B APR 0.000000491 0.40018 9.57096
42 1P77 ATR 0.03286 0.43181 10.8553
43 5KAX RHQ 0.04887 0.42183 11.4458
44 4CS9 AMP 0.01855 0.4396 11.6402
45 4V1T ADP 0.03521 0.40977 12.5
46 5DCH 1YO 0.03829 0.42919 13.0208
47 1N8V BDD 0.04646 0.41252 17.8571
48 3U31 NAD 0.0000002204 0.64055 35.5172
49 1M2K APR 0.0000000672 0.42181 39.759
Pocket No.: 2; Query (leader) PDB : 5DY5; Ligand: 5GR; 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: 5dy5.bio1) has 64 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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