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 O1C(=...
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 27 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 25 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 (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: ARG HIS LYS FDL; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG HIS LYS FDL 1 1
2 ACE ARG HIS ALY ALY MCM 0.843478 1
3 ACE ARG HIS LYS ALY MCM 0.594406 0.958904
4 SER ASP ALY MCM 0.566667 0.791667
5 ARG HIS LYS ALY LEU MET PHE LYS 0.537931 0.723684
6 LYS GLY GLY ALA ALY ARG HIS ARG 0.528986 0.743243
7 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.511111 0.743243
8 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.503497 0.716216
9 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.5 0.77027
10 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.471429 0.756757
11 THR SER ARG HIS LYS ALY LEU MET ALA 0.463576 0.703704
12 ALA LYS PHE ARG HIS ASP 0.459854 0.763889
13 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.455172 0.697368
14 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.450617 0.76
15 LYS HIS LYS 0.448276 0.619718
16 ARG GLY 5OL MCM 0.43609 0.776316
17 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.422819 0.710526
18 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.416667 0.723684
19 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.412162 0.72
20 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.404908 0.692308
21 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.403727 0.74359
22 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.401198 0.772152
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JSR; Ligand: 1NQ; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 4jsr.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OWK NGA 0.04047 0.43324 None
2 4XCP PLM 0.04637 0.41341 None
3 5HS2 CTP 0.04273 0.40174 1.72414
4 5L44 K26 0.01717 0.42171 2.45614
5 1Q8S MAN MMA 0.04446 0.41293 2.45614
6 1T9D FAD 0.001227 0.41325 2.80702
7 3VYW SAM 0.01816 0.40852 2.80702
8 2XG5 EC2 0.02126 0.44383 2.89017
9 2XG5 EC5 0.02126 0.44383 2.89017
10 5N53 8NB 0.0378 0.42338 3.07692
11 4I9B NAD 0.0292 0.40152 3.15789
12 3I9U DTU 0.01799 0.44141 3.42205
13 2ZX2 RAM 0.03601 0.42854 3.58974
14 5GVR LMR 0.02151 0.41236 3.84615
15 2XBL M7P 0.03556 0.40578 4.0404
16 3BFV ADP 0.04609 0.40614 4.05904
17 4JGT PYR 0.04551 0.4117 4.21053
18 3EGI ADP 0.04549 0.41708 4.36893
19 1RZU ADP 0.01481 0.43599 4.91228
20 4R08 URI 0.04614 0.40299 5.26316
21 2VOH CIT 0.02307 0.40753 5.73248
22 1SQL GUN 0.002618 0.48742 6.16438
23 1JG3 ADN 0.02839 0.40484 6.80851
24 5H6S HDH 0.03996 0.42611 7.36842
25 4ZM4 PLP 0.04602 0.40305 8.77193
26 3EYA FAD 0.003586 0.40693 11.2281
27 1QXA GLY GLY GLY 0.02595 0.41522 11.4894
28 5A3B APR 0.000001042 0.57548 24.5614
29 3U31 NAD 0.00001109 0.55134 36.8421
30 1M2K APR 0.000004036 0.41841 38.9558
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