Receptor
PDB id Resolution Class Description Source Keywords
6eo0 2.4 Å EC: 3.5.1.- ZEBRAFISH SIRT5 IN COMPLEX WITH STALLED PEPTIDYLIMIDATE AND INTERMEDIATE OF INHIBITORY COMPOUND 29 DANIO RERIO HYDROLASE PTM INHIBITOR SIGNALING PROTEIN
Ref.: MECHANISM-BASED INHIBITORS OF THE HUMAN SIRTUIN 5 D STRUCTURE-ACTIVITY RELATIONSHIP, BIOSTRUCTURAL, AND INSIGHT. ANGEW. CHEM. INT. ED. ENGL. V. 56 14836 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:301;
D:301;
A:301;
B:301;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
EDO D:302;
B:302;
A:302;
C:302;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
BVT C:303;
A:304;
B:303;
D:303;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
1180.08 C47 H63 N11 O19 P2 S CC(C)...
BV8 A:303;
 Valid;
 none;
 submit data
1180.08 C47 H63 N11 O19 P2 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6FLG 2.5 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF ZEBRAFISH SIRTUIN 5 IN COMPLEX WITH 3(S (NAPHTHYLTHIO)SUCCINYL-CPS1 PEPTIDE DANIO RERIO SIRTUIN 5 INHIBITOR DEACYLASE SIGNALING PROTEIN
Ref.: POTENT AND SELECTIVE INHIBITORS OF HUMAN SIRTUIN 5. J. MED. CHEM. V. 61 2460 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 6FLG Ki = 30.1 nM GZB VAL LEU DQK GLU TYR GLY VAL n/a n/a
2 6ENX - BJW C48 H64 N10 O19 P2 S CC(C)NC(=O....
3 6EO0 - BVT C47 H63 N11 O19 P2 S CC(C)NC(=O....
4 4UTV Kd = 8.2 uM BEZ GLY VAL LEU LYS GLU TYR GLY VAL FSL n/a n/a
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6EQS - BV8 C47 H63 N11 O19 P2 S CC(C)NC(=O....
2 2NYR - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 6LJN - HIS PHE SER LYS SIN MCM n/a n/a
4 6LJK - BE2 SER ALA ILE LYS SER NIY GLY SET GUA n/a n/a
5 6LJM - SER LEU GLY LYS SIN MCM n/a n/a
6 4G1C - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
7 6FLG Ki = 30.1 nM GZB VAL LEU DQK GLU TYR GLY VAL n/a n/a
8 6ENX - BJW C48 H64 N10 O19 P2 S CC(C)NC(=O....
9 6EO0 - BVT C47 H63 N11 O19 P2 S CC(C)NC(=O....
10 4UTV Kd = 8.2 uM BEZ GLY VAL LEU LYS GLU TYR GLY VAL FSL n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4BUZ - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
2 3D4B - THR SER ARG HIS LYS ALY LEU MET ALA n/a n/a
3 3D81 - SER ARG HIS LYS FZN LEU MET PHE n/a n/a
4 1S5P Kd = 0.44 uM LYS GLY GLY ALA ALY ARG HIS ARG n/a n/a
5 1M2K - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
6 1M2J - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
7 1M2G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
8 1ICI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1M2H - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
10 6EQS - BV8 C47 H63 N11 O19 P2 S CC(C)NC(=O....
11 2NYR - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
12 6LJN - HIS PHE SER LYS SIN MCM n/a n/a
13 6LJK - BE2 SER ALA ILE LYS SER NIY GLY SET GUA n/a n/a
14 6LJM - SER LEU GLY LYS SIN MCM n/a n/a
15 4G1C - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
16 6FLG Ki = 30.1 nM GZB VAL LEU DQK GLU TYR GLY VAL n/a n/a
17 6ENX - BJW C48 H64 N10 O19 P2 S CC(C)NC(=O....
18 6EO0 - BVT C47 H63 N11 O19 P2 S CC(C)NC(=O....
19 4UTV Kd = 8.2 uM BEZ GLY VAL LEU LYS GLU TYR GLY VAL FSL n/a n/a
20 1S7G - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
21 1YC2 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BVT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 BVT 1 1
2 BJW 0.822222 0.978022
3 BV8 0.721925 0.925532
4 TYM 0.460227 0.802198
5 WSA 0.412088 0.712871
6 XAH 0.40678 0.808511
7 CA3 0.402778 0.893617
8 FA5 0.40113 0.802198
9 AYB 0.40107 0.860215
10 FYA 0.4 0.78022
Ligand no: 2; Ligand: BV8; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BV8 1 1
2 BVT 0.721925 0.925532
3 BJW 0.697917 0.945652
4 TYM 0.465517 0.811111
5 SER ARG HIS LYS FZN LEU MET PHE 0.433735 0.861386
6 THR ARG SER GLY FZN VAL MET ARG ARG LEU 0.427313 0.877551
7 WSA 0.416667 0.72
8 CA3 0.413146 0.882979
9 COT 0.410377 0.882979
10 FYA 0.404624 0.788889
11 DLL 0.403509 0.788889
12 XAH 0.403409 0.817204
13 COD 0.40107 0.891304
Similar Ligands (3D)
Ligand no: 1; Ligand: BVT; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BV8; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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