Receptor
PDB id Resolution Class Description Source Keywords
5R0K 1.8 Å NON-ENZYME: OTHER PANDDA ANALYSIS GROUP DEPOSITION -- AAR2/RNASEH IN COMPLEX W FRAGMENT F2X-ENTRY G12, 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SZ7 B:401;
 Valid;
 none;
 submit data
194.253 C9 H10 N2 O S c1cc(...
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: SZ7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SZ7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SZ7; Similar ligands found: 177
No: Ligand Similarity coefficient
1 ARG 0.9358
2 API 0.9318
3 ENO 0.9234
4 DAR 0.9219
5 XI7 0.9156
6 S7V 0.9151
7 4JK 0.9147
8 3IP 0.9138
9 JX7 0.9134
10 ILO 0.9129
11 MJW 0.9119
12 M3P 0.9118
13 ZZU 0.9118
14 NRG 0.9101
15 MUK 0.9100
16 L22 0.9084
17 HAR 0.9084
18 AHN 0.9065
19 848 0.9057
20 P93 0.9056
21 XOG 0.9036
22 OOG 0.9025
23 AOY 0.9022
24 NFZ 0.9017
25 R20 0.8998
26 FER 0.8992
27 64Z 0.8980
28 3KJ 0.8972
29 7R4 0.8970
30 TRP 0.8961
31 A7Q 0.8959
32 TMG 0.8957
33 1PS 0.8953
34 A5H 0.8940
35 0SY 0.8937
36 6C9 0.8936
37 6FG 0.8935
38 3GZ 0.8928
39 4TB 0.8925
40 KPV 0.8923
41 5TO 0.8913
42 363 0.8910
43 OJD 0.8909
44 GGB 0.8904
45 G3M 0.8903
46 S7D 0.8901
47 DA2 0.8899
48 N7I 0.8896
49 6C4 0.8890
50 26P 0.8881
51 FZM 0.8877
52 IAR 0.8873
53 BZQ 0.8873
54 A51 0.8872
55 MPV 0.8872
56 ALE 0.8867
57 DHC 0.8866
58 6C8 0.8865
59 J9Y 0.8863
60 JCZ 0.8862
61 8CV 0.8861
62 11X 0.8860
63 4TP 0.8851
64 6XA 0.8849
65 6C5 0.8838
66 YE6 0.8818
67 TZM 0.8817
68 LEL 0.8815
69 4FP 0.8815
70 EN1 0.8795
71 QME 0.8791
72 H35 0.8788
73 9J6 0.8786
74 E8U 0.8783
75 3H2 0.8782
76 NK5 0.8780
77 6FB 0.8769
78 KYN 0.8768
79 0A9 0.8766
80 LL1 0.8765
81 7MW 0.8765
82 KDG 0.8764
83 WT2 0.8764
84 GJK 0.8764
85 0NX 0.8763
86 A5E 0.8754
87 5E5 0.8753
88 ZE7 0.8749
89 PBN 0.8744
90 TZP 0.8744
91 C0H 0.8743
92 TYR 0.8742
93 GNW 0.8740
94 EGV 0.8738
95 RQD 0.8736
96 MXD 0.8733
97 XRX 0.8728
98 4AU 0.8727
99 NMM 0.8726
100 YTX 0.8724
101 S7S 0.8722
102 CIR 0.8721
103 V2Z 0.8720
104 3CX 0.8719
105 N9J 0.8715
106 5LD 0.8711
107 TBJ 0.8710
108 VM1 0.8705
109 PML 0.8704
110 2MR 0.8703
111 UN1 0.8703
112 ZRK 0.8702
113 RP3 0.8702
114 D3G 0.8699
115 DEW 0.8697
116 UKV 0.8693
117 DIR 0.8692
118 C4E 0.8689
119 P80 0.8687
120 PRO GLY 0.8681
121 M5H 0.8677
122 L06 0.8677
123 PH3 0.8677
124 1VK 0.8672
125 REG 0.8672
126 S8P 0.8669
127 GHQ 0.8669
128 650 0.8666
129 BNL 0.8665
130 BZE 0.8665
131 XIZ 0.8665
132 ENG 0.8661
133 8AC 0.8660
134 5B2 0.8656
135 LL2 0.8641
136 QFJ 0.8640
137 5TZ 0.8638
138 MLZ 0.8638
139 ZEA 0.8632
140 1Z6 0.8629
141 TCA 0.8628
142 GZ2 0.8628
143 GO2 0.8627
144 492 0.8623
145 EQA 0.8622
146 BVS 0.8620
147 PPY 0.8620
148 DAH 0.8620
149 3VW 0.8617
150 9B3 0.8612
151 DXP 0.8611
152 6L6 0.8604
153 M45 0.8601
154 0LO 0.8600
155 7ZL 0.8600
156 MD6 0.8598
157 XCG 0.8598
158 DHM 0.8597
159 4V2 0.8592
160 1AJ 0.8583
161 2JJ 0.8580
162 ZZA 0.8579
163 ZIQ 0.8579
164 JZA 0.8578
165 5RP 0.8575
166 S0F 0.8573
167 SOJ 0.8567
168 6NZ 0.8566
169 E3X 0.8566
170 MFY 0.8564
171 AZM 0.8563
172 BSA 0.8559
173 DI9 0.8550
174 55D 0.8546
175 5SP 0.8540
176 SX2 0.8523
177 PHE 0.8514
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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