Receptor
PDB id Resolution Class Description Source Keywords
4c7b 2.2 Å EC: 3.5.1.- COMPLEX OF HUMAN SIRT3 WITH BROMO-RESVERATROL AND FLUOR-DE-L PEPTIDE HOMO SAPIENS HYDROLASE-PEPTIDE COMPLEX HYDROLASE SIRTUIN INHIBITOR ACTIVATION RESVERATROL SIRT1 METABOLIC SENSOR METABOLIS
Ref.: CRYSTAL STRUCTURES OF SIRT3 COMPLEXES WITH 4'-BROMO RESVERATROL REVEAL BINDING SITES AND INHIBITION MEC CHEM.BIOL. V. 20 1375 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1399;
A:1398;
A:1397;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ARG HIS LYS FDL B:1;
 Valid;
 none;
 submit data
769.929 n/a O=C(N...
BVB A:1395;
 Valid;
 none;
 submit data
291.14 C14 H11 Br O2 c1cc(...
ZN A:1394;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
IPA A:1396;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JSR 1.7 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT3 WITH ELT INHIBITOR 11C [N-{ CARBAMOYLTHIENO[3,2-D]PYRIMIDIN-4-YL)PIPERIDIN-4-YL]ETHYL}-E THYLTHIOPHENE-2,5-DICARBOXAMIDE] HOMO SAPIENS DEACETYLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF THIENO[3,2-D]PYRIMIDINE-6-CARBOXAMIDES POTENT INHIBITORS OF SIRT1, SIRT2, AND SIRT3. J.MED.CHEM. V. 56 3666 2013
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
2 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
3 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
4 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
5 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
6 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
7 4C7B - ARG HIS LYS FDL n/a n/a
8 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
9 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
10 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
12 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
13 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
14 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
2 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
3 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
4 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
5 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
6 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
7 4C7B - ARG HIS LYS FDL n/a n/a
8 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
9 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
10 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
11 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
12 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
13 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
14 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 = 0.163 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 5Y0Z ic50 = 0.46 uM 8K9 C30 H44 N2 O3 CCC(C)(C)c....
17 5YQN ic50 = 93.7 uM L55 C26 H26 N6 O3 S Cc1cc(nc(n....
18 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
19 6QCN - QUE C15 H10 O7 c1cc(c(cc1....
20 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
21 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
22 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
23 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
24 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
25 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
26 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
27 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
28 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
29 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
30 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
31 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
32 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
33 4C7B - ARG HIS LYS FDL n/a n/a
34 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
35 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
36 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
37 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
38 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
39 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
40 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
41 4I5I - 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG HIS LYS FDL; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG HIS LYS FDL 1 1
2 ACE ARG HIS ALY ALY MCM 0.813559 1
3 ACE ARG HIS LYS ALY MCM 0.595745 0.958904
4 SER ASP ALY MCM 0.552846 0.791667
5 ARG HIS LYS ALY LEU MET PHE LYS 0.540541 0.723684
6 LYS GLY GLY ALA ALY ARG HIS ARG 0.524138 0.743243
7 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.503401 0.77027
8 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.5 0.76
9 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.490066 0.716216
10 ALA LYS PHE ARG HIS ASP 0.485714 0.763889
11 THR SER ARG HIS LYS ALY LEU MET ALA 0.464516 0.703704
12 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.451613 0.723684
13 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.44898 0.756757
14 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.443662 0.726027
15 LYS HIS LYS 0.441667 0.647887
16 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.436709 0.72
17 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.431373 0.710526
18 ARG GLY 5OL MCM 0.430657 0.789474
19 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.415663 0.692308
20 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.4125 0.716216
21 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.411043 0.733333
22 LYS ARG ARG ARG HIS PRO SER GLY 0.407643 0.607143
23 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.406061 0.72
24 ALA HIS ALA LYS ALA 0.401515 0.647887
Ligand no: 2; Ligand: BVB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BVB 1 1
2 STL 0.648649 0.782609
3 PIT 0.477273 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG HIS LYS FDL; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BVB; Similar ligands found: 229
No: Ligand Similarity coefficient
1 83D 0.9692
2 RE2 0.9667
3 IW3 0.9647
4 IW5 0.9505
5 LJ2 0.9451
6 IEE 0.9417
7 LJ1 0.9410
8 RE4 0.9388
9 3RL 0.9384
10 D8Y 0.9322
11 ZTW 0.9250
12 1UA 0.9222
13 AEY 0.9203
14 8KW 0.9192
15 IW4 0.9184
16 CMG 0.9178
17 6IP 0.9175
18 FHV 0.9138
19 MR4 0.9120
20 NXY 0.9116
21 0OP 0.9107
22 245 0.9106
23 MR6 0.9092
24 TPM 0.9087
25 YIP 0.9085
26 OSY 0.9083
27 94X 0.9075
28 8M5 0.9063
29 CWP 0.9061
30 6H2 0.9060
31 MR5 0.9057
32 OA5 0.9049
33 WA1 0.9039
34 WA2 0.9033
35 23M 0.9032
36 2L1 0.9017
37 LJ5 0.9016
38 FY8 0.9005
39 EMU 0.9002
40 1A6 0.9001
41 7FZ 0.8998
42 U13 0.8998
43 9JT 0.8991
44 IW2 0.8991
45 0XR 0.8987
46 FBC 0.8986
47 D8B 0.8986
48 IW1 0.8985
49 L12 0.8972
50 397 0.8972
51 2M7 0.8969
52 OLU 0.8969
53 DZ3 0.8969
54 NX1 0.8962
55 4P9 0.8952
56 HCC 0.8944
57 G2V 0.8940
58 5TU 0.8936
59 4RG 0.8933
60 CDX 0.8930
61 BSU 0.8921
62 F18 0.8919
63 HPK 0.8915
64 BMC 0.8913
65 NW1 0.8911
66 UN4 0.8910
67 RNK 0.8898
68 697 0.8896
69 K0G 0.8894
70 M16 0.8894
71 7EH 0.8894
72 NX5 0.8890
73 334 0.8888
74 F91 0.8887
75 IIH 0.8881
76 47V 0.8879
77 S0B 0.8878
78 AJ6 0.8878
79 A51 0.8877
80 9EG 0.8875
81 T07 0.8873
82 1R5 0.8872
83 3MI 0.8862
84 97K 0.8860
85 AOY 0.8857
86 GW9 0.8855
87 CIU 0.8845
88 WCU 0.8843
89 J3B 0.8842
90 08C 0.8835
91 ZYC 0.8832
92 AZB 0.8832
93 C0E 0.8830
94 KVD 0.8829
95 JZ8 0.8827
96 CWE 0.8825
97 041 0.8823
98 0NJ 0.8821
99 HPZ 0.8812
100 J2W 0.8807
101 NU3 0.8807
102 NAR 0.8802
103 L2K 0.8801
104 ZRK 0.8800
105 O9T 0.8796
106 907 0.8788
107 S0D 0.8787
108 SE5 0.8787
109 4TX 0.8787
110 ESJ 0.8786
111 T03 0.8784
112 C4E 0.8784
113 8EC 0.8783
114 802 0.8781
115 J2N 0.8780
116 5OR 0.8778
117 C4F 0.8777
118 7G0 0.8776
119 68C 0.8760
120 ZEA 0.8757
121 1Q2 0.8754
122 0ON 0.8753
123 XYP XYP 0.8751
124 4YE 0.8750
125 ZRL 0.8750
126 KLS 0.8745
127 SJR 0.8743
128 5LP 0.8743
129 UAY 0.8742
130 0SY 0.8738
131 LR2 0.8738
132 7G2 0.8735
133 MJW 0.8734
134 DZ2 0.8731
135 1W4 0.8730
136 D59 0.8727
137 JBB 0.8726
138 MHB 0.8726
139 68B 0.8722
140 EEY 0.8722
141 833 0.8718
142 AHR AHR 0.8716
143 47X 0.8715
144 1Q1 0.8715
145 D4G 0.8714
146 AGI 0.8714
147 6BK 0.8713
148 IPJ 0.8711
149 NNF 0.8709
150 LU2 0.8708
151 DMB 0.8707
152 1UT 0.8706
153 3Q0 0.8705
154 WG8 0.8705
155 EES 0.8705
156 N5B 0.8699
157 QME 0.8697
158 S0A 0.8694
159 4FC 0.8693
160 TH1 0.8692
161 4CN 0.8691
162 1UZ 0.8690
163 38E 0.8690
164 122 0.8688
165 120 0.8686
166 HHV 0.8684
167 135 0.8683
168 F36 0.8681
169 Y27 0.8680
170 1UR 0.8680
171 121 0.8679
172 AJ4 0.8679
173 1SX 0.8678
174 LZ7 0.8677
175 A26 0.8674
176 124 0.8674
177 4KN 0.8671
178 91F 0.8669
179 Q92 0.8661
180 A0R 0.8660
181 CBE 0.8657
182 2OX 0.8654
183 2QV 0.8653
184 P4T 0.8652
185 27F 0.8652
186 25K 0.8648
187 AT2 0.8648
188 MRE 0.8647
189 NE2 0.8644
190 S45 0.8640
191 3TI 0.8639
192 DZ1 0.8637
193 1V0 0.8637
194 S7D 0.8631
195 3IP 0.8629
196 F08 0.8617
197 20D 0.8614
198 BX4 0.8614
199 JNW 0.8613
200 8BD 0.8612
201 0X2 0.8608
202 J8D 0.8606
203 3K1 0.8606
204 5VU 0.8605
205 AVX 0.8604
206 57D 0.8604
207 A63 0.8598
208 O9Z 0.8592
209 6X1 0.8590
210 FER 0.8589
211 XYS XYS 0.8588
212 DFL 0.8585
213 AJ8 0.8585
214 WW3 0.8582
215 25F 0.8580
216 8E3 0.8572
217 1HP 0.8563
218 OUA 0.8561
219 FYR 0.8560
220 BUN 0.8554
221 BU7 0.8550
222 HPX 0.8549
223 ZIP 0.8541
224 3F4 0.8540
225 AUY 0.8535
226 X2L 0.8531
227 GB5 0.8530
228 RGK 0.8528
229 1V1 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JSR; Ligand: 1NQ; 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: 4jsr.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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