Receptor
PDB id Resolution Class Description Source Keywords
4B2L 1.5 Å EC: 3.-.-.- HUMANISED MONOMERIC RADA IN COMPLEX WITH L-METHYLESTER TRYPT PYROCOCCUS FURIOSUS HYDROLASE RECOMBINASE THERMOSTABLE PEPTIDE-BINDING
Ref.: USING A FRAGMENT-BASED APPROACH TO TARGET PROTEIN-P INTERACTIONS. CHEMBIOCHEM V. 14 332 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:1350;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
TR7 A:1351;
Valid;
none;
Kd = 0.57 mM
218.252 C12 H14 N2 O2 COC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FOW 1.8 Å EC: 3.-.-.- HUMANISED MONOMERIC RADA IN COMPLEX WITH WHTA TETRAPEPTIDE PYROCOCCUS FURIOSUS (STRAIN ATCC 435873638 / JCM 8422 / VC1) HYDROLASE RADA FXXA MOTIF RECOMBINASE
Ref.: STRUCTURE ACTIVITY RELATIONSHIP OF THE PEPTIDE BIND MEDIATING THE RAD51:BRCA2 PROTEIN-PROTEIN INTERACTI FEBS LETT. V. 590 1094 2016
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5FOV Kd = 1590 uM ACE PHE HIS THR GLY NH2 n/a n/a
2 4D6P - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 5J4K - 6FZ C10 H10 O2 c1ccc2c(c1....
4 5FOU Kd = 113 uM ACE PHE HIS PRO ALA NH2 n/a n/a
5 4B34 Kd = 0.73 mM ABV C7 H6 N2 S c1ccc2c(c1....
6 4B32 Kd = 0.46 mM 03V C10 H8 O c1ccc2cc(c....
7 4B3C Kd = 1.9 mM 5H1 C8 H7 N O c1cc2c(cc[....
8 5FOW Kd = 93 uM ACE TRP HIS THR ALA NH2 NH2 n/a n/a
9 4B33 Kd = 0.43 mM 1NP C10 H8 O c1ccc2c(c1....
10 4B2I Kd = 1 mM LZ1 C7 H6 N2 c1ccc2c(c1....
11 4B35 Kd = 1.3 mM 4ME C10 H9 N O2 COC(=O)c1c....
12 4B2L Kd = 0.57 mM TR7 C12 H14 N2 O2 COC(=O)[C@....
13 4UQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5FOT Kd = 680 uM ACE PHE HIS THR ABA NH2 n/a n/a
15 5FOX Kd = 675 uM ACE PHE HIS ALA ALA NH2 n/a n/a
16 4B3D Kd = 2.1 mM 5MI C9 H9 N Cc1ccc2c(c....
17 5J4H - 1F1 C9 H7 N O2 c1cc(cc2c1....
18 4B3B Kd = 250 uM ACE PHE HIS THR ALA NH2 n/a n/a
19 5FPK - ACE PHE ALA THR ALA NH2 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 261 families.
1 5FOV Kd = 1590 uM ACE PHE HIS THR GLY NH2 n/a n/a
2 4D6P - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 5J4K - 6FZ C10 H10 O2 c1ccc2c(c1....
4 5FOU Kd = 113 uM ACE PHE HIS PRO ALA NH2 n/a n/a
5 4B34 Kd = 0.73 mM ABV C7 H6 N2 S c1ccc2c(c1....
6 4B32 Kd = 0.46 mM 03V C10 H8 O c1ccc2cc(c....
7 4B3C Kd = 1.9 mM 5H1 C8 H7 N O c1cc2c(cc[....
8 5FOW Kd = 93 uM ACE TRP HIS THR ALA NH2 NH2 n/a n/a
9 4B33 Kd = 0.43 mM 1NP C10 H8 O c1ccc2c(c1....
10 4B2I Kd = 1 mM LZ1 C7 H6 N2 c1ccc2c(c1....
11 4B35 Kd = 1.3 mM 4ME C10 H9 N O2 COC(=O)c1c....
12 4B2L Kd = 0.57 mM TR7 C12 H14 N2 O2 COC(=O)[C@....
13 4UQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5FOT Kd = 680 uM ACE PHE HIS THR ABA NH2 n/a n/a
15 5FOX Kd = 675 uM ACE PHE HIS ALA ALA NH2 n/a n/a
16 4B3D Kd = 2.1 mM 5MI C9 H9 N Cc1ccc2c(c....
17 5J4H - 1F1 C9 H7 N O2 c1cc(cc2c1....
18 4B3B Kd = 250 uM ACE PHE HIS THR ALA NH2 n/a n/a
19 5FPK - ACE PHE ALA THR ALA NH2 n/a n/a
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5FOV Kd = 1590 uM ACE PHE HIS THR GLY NH2 n/a n/a
2 4D6P - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 5J4K - 6FZ C10 H10 O2 c1ccc2c(c1....
4 5FOU Kd = 113 uM ACE PHE HIS PRO ALA NH2 n/a n/a
5 4B34 Kd = 0.73 mM ABV C7 H6 N2 S c1ccc2c(c1....
6 4B32 Kd = 0.46 mM 03V C10 H8 O c1ccc2cc(c....
7 4B3C Kd = 1.9 mM 5H1 C8 H7 N O c1cc2c(cc[....
8 5FOW Kd = 93 uM ACE TRP HIS THR ALA NH2 NH2 n/a n/a
9 4B33 Kd = 0.43 mM 1NP C10 H8 O c1ccc2c(c1....
10 4B2I Kd = 1 mM LZ1 C7 H6 N2 c1ccc2c(c1....
11 4B35 Kd = 1.3 mM 4ME C10 H9 N O2 COC(=O)c1c....
12 4B2L Kd = 0.57 mM TR7 C12 H14 N2 O2 COC(=O)[C@....
13 4UQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5FOT Kd = 680 uM ACE PHE HIS THR ABA NH2 n/a n/a
15 5FOX Kd = 675 uM ACE PHE HIS ALA ALA NH2 n/a n/a
16 4B3D Kd = 2.1 mM 5MI C9 H9 N Cc1ccc2c(c....
17 5J4H - 1F1 C9 H7 N O2 c1cc(cc2c1....
18 4B3B Kd = 250 uM ACE PHE HIS THR ALA NH2 n/a n/a
19 5FPK - ACE PHE ALA THR ALA NH2 n/a n/a
20 2FPK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1T4G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
22 2FPL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2FPM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
24 2I1Q - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
25 3NTU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 2F1J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 3FYH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1XU4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 3EW9 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
30 3EWA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 3ETL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
32 2GDJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TR7; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 TR7 1 1
2 LTN 0.705882 0.692308
3 TRP 0.666667 0.833333
4 DTR 0.666667 0.833333
5 TRP GLY 0.5625 0.638298
6 3IL 0.534483 0.625
7 4Z9 0.534483 0.625
8 TSR 0.490909 0.684211
9 LYS TRP 0.466667 0.625
10 IOP 0.457627 0.675676
11 IAC 0.448276 0.694444
12 R38 0.444444 0.652174
13 R59 0.444444 0.652174
14 TSS 0.438596 0.631579
15 ZIQ 0.4375 0.775
16 GLU ASP ASN ASP TRP ASN 0.43038 0.612245
17 ITW 0.412698 0.615385
18 3IB 0.412698 0.657895
19 C2Y 0.40678 0.657143
Similar Ligands (3D)
Ligand no: 1; Ligand: TR7; Similar ligands found: 245
No: Ligand Similarity coefficient
1 96Z 0.9598
2 4OG 0.9589
3 CTE 0.9470
4 ALN 0.9452
5 9BF 0.9433
6 EXG 0.9421
7 78U 0.9406
8 2UD 0.9403
9 FT6 0.9320
10 3SU 0.9312
11 H35 0.9297
12 NAL 0.9292
13 SY4 0.9258
14 MDR 0.9250
15 NIY 0.9247
16 EXL 0.9228
17 ASE 0.9209
18 I2E 0.9208
19 AZY 0.9190
20 DAH 0.9185
21 IOS 0.9183
22 3AD 0.9173
23 ACE TRP 0.9170
24 3D1 0.9156
25 B41 0.9146
26 9UL 0.9140
27 X2M 0.9138
28 Q5M 0.9135
29 NOS 0.9134
30 ADN 0.9128
31 IYR 0.9125
32 LLG 0.9120
33 PF1 0.9114
34 FWD 0.9113
35 EAJ 0.9113
36 0FR 0.9113
37 TBN 0.9111
38 B86 0.9103
39 9F8 0.9099
40 5AD 0.9088
41 4GU 0.9088
42 8XL 0.9086
43 THM 0.9085
44 IMH 0.9082
45 DTE 0.9078
46 URI 0.9066
47 JYW 0.9062
48 YOF 0.9061
49 5WN 0.9059
50 0DN 0.9056
51 6NJ 0.9054
52 9DI 0.9053
53 RVE 0.9048
54 5F1 0.9047
55 ZEA 0.9041
56 CWD 0.9040
57 STV 0.9031
58 THU 0.9025
59 D1Y 0.9025
60 6C9 0.9024
61 L12 0.9014
62 MTA 0.9014
63 5ER 0.9014
64 GXG 0.9009
65 5MD 0.9008
66 MJW 0.9006
67 5BT 0.9003
68 BWD 0.8999
69 ZON 0.8999
70 MMS 0.8999
71 RK4 0.8998
72 B5A 0.8997
73 2P3 0.8996
74 ISC 0.8995
75 R9G 0.8994
76 EYY 0.8992
77 HWD 0.8991
78 DBS 0.8990
79 KYN 0.8990
80 0GA 0.8988
81 3EB 0.8988
82 ZYC 0.8985
83 NWD 0.8977
84 2KU 0.8973
85 EQA 0.8971
86 DUR 0.8970
87 0XR 0.8970
88 M3Q 0.8969
89 2LT 0.8967
90 5TO 0.8966
91 UA2 0.8965
92 GZV 0.8962
93 0OO 0.8960
94 JYE 0.8948
95 GMP 0.8937
96 IWD 0.8936
97 FMC 0.8934
98 LL1 0.8933
99 LDC 0.8928
100 CPW 0.8928
101 2TU 0.8924
102 3VW 0.8923
103 AC2 0.8917
104 DCZ 0.8915
105 C0H 0.8914
106 CDY 0.8914
107 5FD 0.8909
108 XYA 0.8908
109 PRH 0.8896
110 CL9 0.8880
111 DTY 0.8879
112 PVQ 0.8879
113 RQD 0.8875
114 X6P 0.8874
115 SB7 0.8873
116 Z70 0.8872
117 PUR 0.8870
118 ET0 0.8870
119 FMB 0.8868
120 9B3 0.8868
121 NQ7 0.8864
122 E9S 0.8862
123 DDU 0.8862
124 PVK 0.8861
125 GNW 0.8860
126 1VK 0.8858
127 MP5 0.8848
128 ML1 0.8846
129 3DT 0.8845
130 QH3 0.8842
131 AEY 0.8837
132 4WF 0.8836
133 IMG 0.8832
134 LSQ 0.8828
135 ZEZ 0.8826
136 CGW 0.8826
137 TYR 0.8824
138 HPR 0.8820
139 KF5 0.8819
140 SYE 0.8817
141 NVU 0.8815
142 MQB 0.8813
143 S3C 0.8808
144 IAG 0.8807
145 APS 0.8807
146 BZQ 0.8804
147 0A9 0.8802
148 1DA 0.8802
149 1ZC 0.8802
150 GXD 0.8801
151 MCY 0.8800
152 QMS 0.8797
153 MTM 0.8792
154 F52 0.8791
155 LLT 0.8789
156 FM1 0.8785
157 OUB 0.8782
158 QLI 0.8781
159 I59 0.8779
160 A 0.8776
161 Y3J 0.8776
162 FM2 0.8774
163 ARP 0.8773
164 TYC 0.8771
165 EVO 0.8770
166 8OX 0.8769
167 PLR 0.8767
168 2FA 0.8766
169 HJH 0.8759
170 RAB 0.8758
171 CMU 0.8757
172 1YO 0.8756
173 FUZ 0.8754
174 ENG 0.8753
175 CX4 0.8752
176 EV3 0.8750
177 CHQ 0.8750
178 QUS 0.8748
179 BRH 0.8748
180 CCV 0.8746
181 NFK 0.8745
182 UN4 0.8742
183 3IP 0.8741
184 ID2 0.8741
185 DHZ 0.8738
186 5HG 0.8737
187 XJ2 0.8730
188 DCF 0.8722
189 PHE 0.8721
190 6DP 0.8718
191 BB4 0.8718
192 YIP 0.8716
193 HMZ 0.8712
194 XQI 0.8712
195 P80 0.8706
196 38B 0.8706
197 RLG 0.8690
198 HPP 0.8689
199 2DL 0.8686
200 AM1 0.8684
201 OSB 0.8676
202 LJ1 0.8668
203 BSA 0.8668
204 IC9 0.8665
205 0QW 0.8665
206 DIH 0.8665
207 3G3 0.8664
208 9PL 0.8659
209 T03 0.8659
210 HO6 0.8658
211 39Z 0.8657
212 HFA 0.8656
213 IQU 0.8653
214 MBP 0.8646
215 ISJ 0.8645
216 TAL 0.8644
217 BDJ 0.8643
218 BRD 0.8641
219 MTH 0.8634
220 X0T 0.8633
221 159 0.8628
222 AMQ 0.8626
223 CE2 0.8626
224 Y4L 0.8621
225 ZYV 0.8617
226 V15 0.8615
227 JYK 0.8613
228 9W5 0.8612
229 3B4 0.8603
230 IGP 0.8598
231 PFF 0.8596
232 ML2 0.8592
233 NFA 0.8590
234 3D3 0.8586
235 61M 0.8584
236 F06 0.8582
237 HNK 0.8579
238 JZA 0.8575
239 DNB 0.8565
240 KPV 0.8564
241 NNR 0.8560
242 JY2 0.8550
243 JYT 0.8540
244 U8K 0.8518
245 TYE 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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