Receptor
PDB id Resolution Class Description Source Keywords
5QYB 2.1 Å NON-ENZYME: OTHER PANDDA ANALYSIS GROUP DEPOSITION -- AAR2/RNASEH IN COMPLEX W FRAGMENT F2X-ENTRY D06A SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) FRAGMAX FRAGMAXAPP FRAGMENT SCREENING RNASEH LIKE DOMAINDOMAIN U5 SNRNP ASSEMBLY SPLICING F2X-ENTRY
Ref.: F2X-UNIVERSAL AND F2X-ENTRY: STRUCTURALLY DIVERSE C LIBRARIES FOR CRYSTALLOGRAPHIC FRAGMENT SCREENING. STRUCTURE V. 28 694 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:2102;
A:2103;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
R9G A:2101;
 Valid;
 Atoms found MORE than expected: % Diff = 3;
 submit data
205.253 C12 H15 N O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5R0D 1.27 Å NON-ENZYME: OTHER PANDDA ANALYSIS GROUP DEPOSITION -- AAR2/RNASEH IN COMPLEX W FRAGMENT F2X-ENTRY C11, DMSO-FREE SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) FRAGMAX FRAGMAXAPP FRAGMENT SCREENING RNASEH LIKE DOMAINDOMAIN U5 SNRNP ASSEMBLY SPLICING
Ref.: F2X-UNIVERSAL AND F2X-ENTRY: STRUCTURALLY DIVERSE C LIBRARIES FOR CRYSTALLOGRAPHIC FRAGMENT SCREENING. STRUCTURE V. 28 694 2020
Members (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5R09 - SYG C9 H13 N O CC[C@@H](c....
2 5R0G - SYJ C11 H10 F N O3 S c1ccc(c(c1....
3 5QY1 - R8A C6 H8 N2 O c1cc(c(nc1....
4 5QYB - R9G C12 H15 N O2 COc1cccc(c....
5 5R0B - SY7 C28 H30 N6 O4 COc1cc(ccn....
6 5QYK - SZA C12 H12 N2 O S c1cc(sc1)C....
7 5R0C - R8V C9 H9 N O2 CN1[C@H](c....
8 5QY7 - USJ C9 H11 N O2 CN1[C@H](c....
9 5QYD - R9S C9 H11 N O Cc1ccccc1C....
10 5R0M - SZA C12 H12 N2 O S c1cc(sc1)C....
11 5R0E - SY4 C9 H12 F2 N2 O2 S CCCS(=O)(=....
12 5QYC - SYJ C11 H10 F N O3 S c1ccc(c(c1....
13 5QYJ - TBJ C11 H20 N2 O2 C1CCC(C1)N....
14 5R0J - RBJ C8 H11 N O CNCc1ccc(c....
15 5QY4 - T9S C10 H12 N2 O2 CCOC(=O)N1....
16 5QYI - SZ7 C9 H10 N2 O S c1cc(sc1)/....
17 5R08 - R8A C6 H8 N2 O c1cc(c(nc1....
18 5QYE - USP C8 H10 N2 O2 CN1c2ccc(c....
19 5QY5 - SYA C8 H5 F3 O3 COc1c(c(cc....
20 5R0K - SZ7 C9 H10 N2 O S c1cc(sc1)/....
21 5R0L - TBJ C11 H20 N2 O2 C1CCC(C1)N....
22 5QY3 - SYG C9 H13 N O CC[C@@H](c....
23 5R0H - R9S C9 H11 N O Cc1ccccc1C....
24 5QYH - T9V C9 H11 N O2 CC(=O)Nc1c....
25 5QY6 - SY7 C28 H30 N6 O4 COc1cc(ccn....
26 5QY2 - TJ1 C5 H8 N2 O2 CC(C)C1=NO....
27 5R0D - R8Y C10 H13 N O3 S CCN(CCC(=O....
28 5QYG - RBJ C8 H11 N O CNCc1ccc(c....
29 5QY8 - TJV C8 H7 N O2 S c1cc2c(cc1....
30 5R0I - SYV C8 H8 N2 O2 CN1c2ccc(c....
31 5R0F - R9G C12 H15 N O2 COc1cccc(c....
32 5QY9 - R8Y C10 H13 N O3 S CCN(CCC(=O....
33 5QYF - T9Y C7 H7 F3 N2 O2 CCOC(=O)c1....
34 5QYA - SY4 C9 H12 F2 N2 O2 S CCCS(=O)(=....
35 5R0A - SYA C8 H5 F3 O3 COc1c(c(cc....
70% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5R09 - SYG C9 H13 N O CC[C@@H](c....
2 5R0G - SYJ C11 H10 F N O3 S c1ccc(c(c1....
3 5QY1 - R8A C6 H8 N2 O c1cc(c(nc1....
4 5QYB - R9G C12 H15 N O2 COc1cccc(c....
5 5R0B - SY7 C28 H30 N6 O4 COc1cc(ccn....
6 5QYK - SZA C12 H12 N2 O S c1cc(sc1)C....
7 5R0C - R8V C9 H9 N O2 CN1[C@H](c....
8 5QY7 - USJ C9 H11 N O2 CN1[C@H](c....
9 5QYD - R9S C9 H11 N O Cc1ccccc1C....
10 5R0M - SZA C12 H12 N2 O S c1cc(sc1)C....
11 5R0E - SY4 C9 H12 F2 N2 O2 S CCCS(=O)(=....
12 5QYC - SYJ C11 H10 F N O3 S c1ccc(c(c1....
13 5QYJ - TBJ C11 H20 N2 O2 C1CCC(C1)N....
14 5R0J - RBJ C8 H11 N O CNCc1ccc(c....
15 5QY4 - T9S C10 H12 N2 O2 CCOC(=O)N1....
16 5QYI - SZ7 C9 H10 N2 O S c1cc(sc1)/....
17 5R08 - R8A C6 H8 N2 O c1cc(c(nc1....
18 5QYE - USP C8 H10 N2 O2 CN1c2ccc(c....
19 5QY5 - SYA C8 H5 F3 O3 COc1c(c(cc....
20 5R0K - SZ7 C9 H10 N2 O S c1cc(sc1)/....
21 5R0L - TBJ C11 H20 N2 O2 C1CCC(C1)N....
22 5QY3 - SYG C9 H13 N O CC[C@@H](c....
23 5R0H - R9S C9 H11 N O Cc1ccccc1C....
24 5QYH - T9V C9 H11 N O2 CC(=O)Nc1c....
25 5QY6 - SY7 C28 H30 N6 O4 COc1cc(ccn....
26 5QY2 - TJ1 C5 H8 N2 O2 CC(C)C1=NO....
27 5R0D - R8Y C10 H13 N O3 S CCN(CCC(=O....
28 5QYG - RBJ C8 H11 N O CNCc1ccc(c....
29 5QY8 - TJV C8 H7 N O2 S c1cc2c(cc1....
30 5R0I - SYV C8 H8 N2 O2 CN1c2ccc(c....
31 5R0F - R9G C12 H15 N O2 COc1cccc(c....
32 5QY9 - R8Y C10 H13 N O3 S CCN(CCC(=O....
33 5QYF - T9Y C7 H7 F3 N2 O2 CCOC(=O)c1....
34 5QYA - SY4 C9 H12 F2 N2 O2 S CCCS(=O)(=....
35 5R0A - SYA C8 H5 F3 O3 COc1c(c(cc....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5R09 - SYG C9 H13 N O CC[C@@H](c....
2 5R0G - SYJ C11 H10 F N O3 S c1ccc(c(c1....
3 5QY1 - R8A C6 H8 N2 O c1cc(c(nc1....
4 5QYB - R9G C12 H15 N O2 COc1cccc(c....
5 5R0B - SY7 C28 H30 N6 O4 COc1cc(ccn....
6 5QYK - SZA C12 H12 N2 O S c1cc(sc1)C....
7 5R0C - R8V C9 H9 N O2 CN1[C@H](c....
8 5QY7 - USJ C9 H11 N O2 CN1[C@H](c....
9 5QYD - R9S C9 H11 N O Cc1ccccc1C....
10 5R0M - SZA C12 H12 N2 O S c1cc(sc1)C....
11 5R0E - SY4 C9 H12 F2 N2 O2 S CCCS(=O)(=....
12 5QYC - SYJ C11 H10 F N O3 S c1ccc(c(c1....
13 5QYJ - TBJ C11 H20 N2 O2 C1CCC(C1)N....
14 5R0J - RBJ C8 H11 N O CNCc1ccc(c....
15 5QY4 - T9S C10 H12 N2 O2 CCOC(=O)N1....
16 5QYI - SZ7 C9 H10 N2 O S c1cc(sc1)/....
17 5R08 - R8A C6 H8 N2 O c1cc(c(nc1....
18 5QYE - USP C8 H10 N2 O2 CN1c2ccc(c....
19 5QY5 - SYA C8 H5 F3 O3 COc1c(c(cc....
20 5R0K - SZ7 C9 H10 N2 O S c1cc(sc1)/....
21 5R0L - TBJ C11 H20 N2 O2 C1CCC(C1)N....
22 5QY3 - SYG C9 H13 N O CC[C@@H](c....
23 5R0H - R9S C9 H11 N O Cc1ccccc1C....
24 5QYH - T9V C9 H11 N O2 CC(=O)Nc1c....
25 5QY6 - SY7 C28 H30 N6 O4 COc1cc(ccn....
26 5QY2 - TJ1 C5 H8 N2 O2 CC(C)C1=NO....
27 5R0D - R8Y C10 H13 N O3 S CCN(CCC(=O....
28 5QYG - RBJ C8 H11 N O CNCc1ccc(c....
29 5QY8 - TJV C8 H7 N O2 S c1cc2c(cc1....
30 5R0I - SYV C8 H8 N2 O2 CN1c2ccc(c....
31 5R0F - R9G C12 H15 N O2 COc1cccc(c....
32 5QY9 - R8Y C10 H13 N O3 S CCN(CCC(=O....
33 5QYF - T9Y C7 H7 F3 N2 O2 CCOC(=O)c1....
34 5QYA - SY4 C9 H12 F2 N2 O2 S CCCS(=O)(=....
35 5R0A - SYA C8 H5 F3 O3 COc1c(c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: R9G; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 R9G 1 1
2 0OL 0.408163 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: R9G; Similar ligands found: 291
No: Ligand Similarity coefficient
1 6HO 0.9725
2 1ZC 0.9639
3 0FR 0.9546
4 7VY 0.9467
5 SQV 0.9396
6 TZM 0.9386
7 GNW 0.9333
8 RK4 0.9333
9 OA1 0.9323
10 536 0.9309
11 VJJ 0.9298
12 YIH 0.9293
13 5O5 0.9293
14 CK2 0.9292
15 CK1 0.9288
16 3VW 0.9250
17 CTN 0.9250
18 NFZ 0.9248
19 WVV 0.9232
20 GZ2 0.9231
21 HLP 0.9229
22 ONZ 0.9226
23 M5E 0.9205
24 7ZL 0.9205
25 531 0.9204
26 FNA 0.9193
27 1AJ 0.9191
28 H35 0.9185
29 DCZ 0.9178
30 AMR 0.9175
31 TQL 0.9173
32 KCH 0.9158
33 CUQ 0.9144
34 NIY 0.9125
35 X11 0.9118
36 PW1 0.9110
37 54F 0.9107
38 URI 0.9100
39 CUT 0.9096
40 THU 0.9089
41 C0H 0.9087
42 FER 0.9076
43 14W 0.9073
44 X29 0.9072
45 7ZC 0.9061
46 F63 0.9057
47 AUV 0.9052
48 3IL 0.9052
49 C0Y 0.9050
50 A29 0.9047
51 X6P 0.9044
52 4EU 0.9042
53 MYI 0.9037
54 LJ4 0.9033
55 MUK 0.9032
56 HX8 0.9031
57 AWE 0.9030
58 SOJ 0.9030
59 BC3 0.9024
60 AVA 0.9020
61 ADN 0.9017
62 ZEZ 0.9016
63 WUB 0.9014
64 D8Q 0.9010
65 9X3 0.9003
66 LL1 0.9001
67 ZEB 0.8998
68 MEX 0.8996
69 TR7 0.8994
70 L22 0.8993
71 XDK 0.8992
72 EXG 0.8987
73 SAF 0.8985
74 TRP 0.8984
75 R8Y 0.8984
76 PTB 0.8984
77 5JT 0.8983
78 B5A 0.8978
79 EAJ 0.8978
80 E35 0.8976
81 MH5 0.8973
82 3EB 0.8972
83 2DL 0.8972
84 1SF 0.8972
85 H4E 0.8964
86 CX5 0.8962
87 SZA 0.8960
88 NQ7 0.8952
89 HXY 0.8952
90 2UD 0.8951
91 ETV 0.8947
92 SRO 0.8941
93 JOV 0.8939
94 9UL 0.8939
95 1ER 0.8938
96 I2E 0.8930
97 33S 0.8925
98 PYU 0.8920
99 HA6 0.8917
100 DTR 0.8915
101 3TC 0.8915
102 1QP 0.8915
103 4GU 0.8915
104 TCL 0.8911
105 BZM 0.8909
106 MNP 0.8908
107 DUR 0.8905
108 3QO 0.8904
109 HA5 0.8901
110 7MX 0.8900
111 TI7 0.8899
112 ARP 0.8898
113 1VK 0.8894
114 67Y 0.8891
115 6HX 0.8890
116 AOJ 0.8886
117 12R 0.8883
118 5FL 0.8881
119 5F8 0.8875
120 NPA 0.8874
121 M02 0.8872
122 PUR 0.8871
123 5AE 0.8869
124 A4G 0.8867
125 YZM 0.8867
126 DE3 0.8867
127 30G 0.8866
128 DHC 0.8865
129 ZME 0.8860
130 SOV 0.8857
131 5WN 0.8856
132 BB4 0.8850
133 NWD 0.8847
134 1FL 0.8846
135 NOS 0.8846
136 DAH 0.8845
137 BZQ 0.8841
138 YTX 0.8841
139 SX3 0.8840
140 DBE 0.8840
141 1A7 0.8837
142 BP3 0.8836
143 KF5 0.8835
144 7BX 0.8833
145 2O6 0.8828
146 4AU 0.8824
147 56N 0.8824
148 QTS 0.8824
149 M6H 0.8823
150 5VL 0.8822
151 LTT 0.8819
152 Q5M 0.8819
153 PQT 0.8819
154 1BN 0.8817
155 9VQ 0.8815
156 27M 0.8814
157 VAO 0.8814
158 FC2 0.8814
159 IYR 0.8811
160 4MP 0.8811
161 FCD 0.8808
162 H7S 0.8803
163 6L6 0.8802
164 ELH 0.8800
165 0QV 0.8799
166 MMS 0.8798
167 0F9 0.8795
168 WOE 0.8794
169 4Z9 0.8792
170 GO8 0.8792
171 0QW 0.8789
172 XI7 0.8788
173 QH3 0.8786
174 RE4 0.8785
175 ITW 0.8782
176 3IB 0.8780
177 G1P 0.8778
178 0OP 0.8777
179 B2T 0.8775
180 1WC 0.8774
181 2B4 0.8770
182 VM1 0.8768
183 363 0.8768
184 CC5 0.8765
185 A4V 0.8761
186 B41 0.8759
187 NIR 0.8749
188 EGR 0.8747
189 SLY 0.8744
190 STX 0.8742
191 25O 0.8739
192 EQW 0.8736
193 CUH 0.8733
194 HQJ 0.8733
195 L13 0.8729
196 IWH 0.8728
197 EZN 0.8728
198 45L 0.8728
199 3AD 0.8727
200 3Y7 0.8726
201 2KU 0.8724
202 MJ5 0.8724
203 CSN 0.8722
204 KDG 0.8722
205 S8D 0.8721
206 KWB 0.8720
207 4FP 0.8715
208 BP6 0.8711
209 RVE 0.8708
210 5GV 0.8707
211 5GT 0.8707
212 BZE 0.8707
213 XQI 0.8706
214 AX5 0.8702
215 CH9 0.8700
216 QBM 0.8699
217 3D1 0.8698
218 159 0.8697
219 BNL 0.8690
220 QTV 0.8689
221 49P 0.8689
222 NIP 0.8689
223 BQ2 0.8685
224 4XF 0.8684
225 ALE 0.8683
226 5AD 0.8681
227 263 0.8680
228 43U 0.8680
229 BPY 0.8679
230 XEN 0.8677
231 0OY 0.8676
232 PVK 0.8676
233 ZIP 0.8674
234 KYN 0.8674
235 N88 0.8668
236 JZA 0.8666
237 BXZ 0.8666
238 MTA 0.8664
239 7QS 0.8664
240 7MU 0.8662
241 G6P 0.8660
242 LDC 0.8659
243 HSX 0.8658
244 XRS 0.8658
245 78P 0.8656
246 2JX 0.8654
247 78U 0.8654
248 E1P 0.8653
249 IQU 0.8648
250 6J9 0.8643
251 AC2 0.8634
252 AD3 0.8634
253 TT4 0.8631
254 XDE 0.8627
255 JF5 0.8623
256 DHY 0.8622
257 2L1 0.8622
258 VXX 0.8619
259 6NZ 0.8617
260 657 0.8617
261 AEY 0.8615
262 EXD 0.8614
263 5BT 0.8608
264 LNR 0.8607
265 55D 0.8605
266 GVG 0.8604
267 JMS 0.8601
268 BGP 0.8600
269 L21 0.8600
270 7NU 0.8597
271 LLT 0.8589
272 AX4 0.8584
273 RP5 0.8580
274 F52 0.8580
275 CLU 0.8579
276 OHJ 0.8575
277 OUB 0.8575
278 PRH 0.8569
279 AX3 0.8569
280 3C5 0.8566
281 DC5 0.8563
282 JD7 0.8562
283 7FF 0.8557
284 C82 0.8553
285 F1X 0.8552
286 977 0.8549
287 HHH 0.8536
288 NCT 0.8528
289 6J3 0.8518
290 NBG 0.8512
291 I5A 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5R0D; Ligand: R8Y; 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: 5r0d.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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