Receptor
PDB id Resolution Class Description Source Keywords
4RMI 1.45 Å EC: 3.5.1.- HUMAN SIRT2 IN COMPLEX WITH SIRREAL1 AND AC-LYS-OTC PEPTIDE HOMO SAPIENS HYDROLASE-HYDROLASE INBITITOR COMPLEX
Ref.: SELECTIVE SIRT2 INHIBITION BY LIGAND-INDUCED REARRA OF THE ACTIVE SITE. NAT COMMUN V. 6 6263 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU ALY ARG B:87;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
458.54 n/a O=C(N...
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
3TK A:402;
Valid;
none;
submit data
370.492 C18 H18 N4 O S2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DY5 1.95 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF HUMAN SIRT2 IN COMPLEX WITH A SIRREAL P FRAGMENT HOMO SAPIENS HYDROLASE HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DEVELOPMENT OF AN AFFINITY PROBE FO 2. ANGEW.CHEM.INT.ED.ENGL. V. 55 2252 2016
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
2 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
3 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
4 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
5 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
6 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
7 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
9 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
10 5DY5 ic50 = 0.118 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
11 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
12 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
13 5Y0Z ic50 = 0.46 uM 8K9 C30 H44 N2 O3 CCC(C)(C)c....
14 5YQN ic50 = 93.7 uM L55 C26 H26 N6 O3 S Cc1cc(nc(n....
15 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
16 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
17 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
18 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
19 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
20 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
21 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
22 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4RMG ic50 = 0.14 uM 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
2 4R8M - PRO LYS LYS THR GLY 3LX n/a n/a
3 4RMH - 3TE C22 H20 N4 O S2 Cc1cc(nc(n....
4 5DY4 ic50 = 0.21 uM 5GN C22 H19 Br N4 O S2 Cc1cc(nc(n....
5 4Y6L - THR ALA ARG MYK SER THR GLY n/a n/a
6 5MAR ic50 = 41.2 uM 7KE C11 H11 Cl N2 O2 c1cc(ccc1c....
7 3ZGV - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
8 4Y6O - LEU PRO LYS MYK THR GLY GLY n/a n/a
9 4RMJ - NCA C6 H6 N2 O c1cc(cnc1)....
10 5DY5 ic50 = 0.118 uM 5GR C28 H27 N7 O2 S2 Cc1cc(nc(n....
11 5D7P ic50 = 20 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
12 4RMI - 3TK C18 H18 N4 O S2 Cc1cc(nc(n....
13 5Y0Z ic50 = 0.46 uM 8K9 C30 H44 N2 O3 CCC(C)(C)c....
14 5YQN ic50 = 93.7 uM L55 C26 H26 N6 O3 S Cc1cc(nc(n....
15 5MAT ic50 = 0.58 uM 7KJ C28 H28 N4 O3 S Cc1c(c(on1....
16 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
17 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
18 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
19 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
20 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
21 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
22 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
50% Homology Family (40)
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 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 4Y6Q - OMR C29 H49 N5 O15 P2 CCCCCCCCCC....
20 5D7Q ic50 = 2.8 uM 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
21 5YQM - A2X C20 H19 N3 O S2 Cc1cc(nc(n....
22 5G4C Kd = 13.7 uM ARG ALA ALA 6G4 THR n/a n/a
23 5YQL ic50 = 25.9 uM A2I C21 H21 N3 O2 S Cc1cc(nc(n....
24 5YQO ic50 = 0.815 uM L5C C26 H26 N6 O3 S Cc1cc(nc(n....
25 5D7O - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
26 4FZ3 - ACE ARG HIS LYS ALY MCM n/a n/a
27 4JT9 ic50 = 0.0072 uM 1NS C15 H21 N5 O3 S2 CS(=O)(=O)....
28 5BWO - PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP n/a n/a
29 4JT8 ic50 = 0.033 uM 1NR C19 H27 N5 O2 S CC(C)(C)C(....
30 4BV3 Kd = 16.5 uM OCZ C13 H13 Cl N2 O c1cc2c(cc1....
31 4BVH - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
32 4C7B - ARG HIS LYS FDL n/a n/a
33 4C78 - BVB C14 H11 Br O2 c1cc(ccc1/....
34 5BWN - GLN THR ALA ARG MYK SER THR GLY GLY TRP n/a n/a
35 4BN4 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
36 4JSR ic50 = 0.004 uM 1NQ C22 H26 N6 O3 S2 CCNC(=O)c1....
37 4BVE - THR ARG SER GLY FZN VAL MET ARG ARG LEU n/a n/a
38 4BVB - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
39 4FVT - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
40 4I5I - 4I5 C14 H15 Cl N2 O c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU ALY ARG; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU ALY ARG 1 1
2 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.623377 0.829787
3 ARG ARG ARG ARG ARG ARG ARG ARG 0.623377 0.829787
4 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.583333 0.851064
5 GLU ARG GLY SER GLY ARG 0.55914 0.792453
6 THR ALA ARG M3L SER THR 0.505618 0.733333
7 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.473214 0.77193
8 ARG ALA ARG 0.46988 0.808511
9 ARG ASP ALA ALA 0.465116 0.893617
10 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.462366 0.823529
11 PRO PRO LYS LYS LYS ARG LYS VAL 0.456522 0.854167
12 ARG GLU ALA ALA 0.455556 0.893617
13 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.45045 0.814815
14 ARG ASP 0.45 0.87234
15 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.448819 0.758621
16 LYS ARG LYS 0.448276 0.913043
17 ARG GLU 0.444444 0.891304
18 ARG ARG ALA ALA 0.443182 0.854167
19 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.442105 0.854167
20 CYS ALA ARG ALA TYR 0.44186 0.791667
21 ALA ARG THR ALY GLN THR ALA 0.438095 0.849057
22 ARG ARG ARG GLU ARG SER PRO THR ARG 0.434426 0.676923
23 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.434343 0.773585
24 GLU GLU GLU ASP GLY TPO MET LYS ARG ASN 0.433333 0.714286
25 GLU ARG GLY MET THR 0.432692 0.781818
26 ALA ARG THR LYS GLN THR ALA ARG 0.431373 0.826923
27 ACE THR ARG GLU 0.428571 0.769231
28 ACE ALA ARG THR LYS GLN 0.425743 0.807692
29 GLY ASP GLU VAL LYS VAL PHE ARG 0.422764 0.830189
30 BEZ NLE LYS ARG OAR 0.418605 0.765957
31 ALA ARG M3L SER 0.416667 0.733333
32 ACE GLN THR ALA ARG BTK SER THR 0.415929 0.8
33 GLY ALA ARG 0.411765 0.869565
34 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.410714 0.709677
35 ALA ARG THR LYS GLN THR ALA ARG LYS 0.410714 0.811321
36 GLU THR VAL ARG PHE GLN SER ASP 0.408 0.736842
37 ALA ILE ARG SER 0.40625 0.769231
38 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.40566 0.762712
39 ASN ARG LEU ILE LEU THR GLY 0.403846 0.754717
40 GLU ALA GLN THR ARG LEU 0.401786 0.777778
41 GLN THR ALA ARG M3L SER 0.4 0.714286
42 ARG ASP ARG ALA ALA LYS LEU 0.4 0.877551
Ligand no: 2; Ligand: 3TK; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 3TK 1 1
2 3TE 0.647059 0.979167
3 5GR 0.598039 0.712121
4 5GN 0.586957 0.903846
5 A2X 0.440476 0.87234
6 A2I 0.433333 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DY5; Ligand: 5GR; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5dy5.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT 4.21053
Pocket No.: 2; Query (leader) PDB : 5DY5; Ligand: 5GR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5dy5.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5DY5; Ligand: 5GR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5dy5.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
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