Receptor
PDB id Resolution Class Description Source Keywords
5BWO 2.38 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH A PALMITOYL PEPTIDE SYNTHETIC CONSTRUCT HYDROLASE PEPTIDE-HYDROLASE COMPLEX
Ref.: CRYSTAL STRUCTURES OF SIRT3 REVEAL THAT THE ALPHA 2 LOOP AND ALPHA 3-HELIX AFFECT THE INTERACTION WITH LONG-CHAIN ACYL LYSINE. FEBS LETT. V. 590 3019 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:401;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP B:101;
 Valid;
 Atoms found LESS than expected: % Diff = 0.106;
 submit data
1187.5 n/a O=C(N...
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: PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 1 1
2 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.908451 1
3 THR ALA ARG MYK SER THR GLY 0.65493 0.835821
4 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.483146 0.970588
5 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.466667 0.913043
6 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.455056 0.898551
7 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.450549 0.875
8 ILE SER PRO ARG THR LEU ASP ALA TRP 0.448454 0.866667
9 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.439759 0.869565
10 SER ARG TYR TRP ALA ILE ARG THR ARG 0.434066 0.873239
11 ALA ARG MLZ SER THR GLY GLY ALY 0.430303 0.785714
12 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.424419 0.871429
13 ALA ARG LYS SEP THR GLY GLY LYS 0.424242 0.702703
14 ALA ARG M3L SER THR GLY GLY ALY 0.424242 0.723684
15 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.423469 0.851351
16 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.423077 0.885714
17 ALA ARG MLY SER THR GLY GLY ALY 0.421687 0.743243
18 THR SER THR THR SER VAL ALA SER SER TRP 0.421384 0.724638
19 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.419192 0.893333
20 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.416667 0.826087
21 ALA GLN THR ALA ARG ALY SER THR 0.416149 0.791045
22 GLN THR ALA ARG M3L SER THR GLY 0.412121 0.72
23 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.410891 0.822785
24 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.410526 0.855263
25 ACE GLN THR ALA ARG PRK SER THR 0.409938 0.791045
26 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.408537 0.794118
27 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.407407 0.869565
28 LYS GLN THR ALA ARG M3L SER THR GLY 0.405063 0.72
29 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.405 0.88
30 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.400966 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP; Similar ligands found: 0
No: Ligand Similarity coefficient
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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