Receptor
PDB id Resolution Class Description Source Keywords
5ZRS 1.4 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S176A/S22 MUTANT IN MONOETHYL ADIPATE BOUND STATE SACCHAROMONOSPORA VIRIDIS POLYESTERASE ALPHA/BETA-HYDROLASE FOLD PROTEIN ENGINEERINGTHERMOSTABILITY HYDROLASE
Ref.: STRUCTURAL DYNAMICS OF THE PET-DEGRADING CUTINASE-L ENZYME FROM SACCHAROMONOSPORA VIRIDIS AHK190 IN SUBSTRATE-BOUND STATES ELUCIDATES THE CA2+-DRIVEN C CYCLE. BIOCHEMISTRY V. 57 5289 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:402;
A:404;
A:403;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
GOL A:406;
A:407;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CA A:405;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
9J6 A:401;
Valid;
none;
submit data
174.194 C8 H14 O4 CCOC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ZRR 1.34 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S176A/S22 MUTANT IN MONOETHYL SUCCINATE BOUND STATE SACCHAROMONOSPORA VIRIDIS POLYESTERASE ALPHA/BETA-HYDROLASE FOLD PROTEIN ENGINEERINGTHERMOSTABILITY HYDROLASE
Ref.: STRUCTURAL DYNAMICS OF THE PET-DEGRADING CUTINASE-L ENZYME FROM SACCHAROMONOSPORA VIRIDIS AHK190 IN SUBSTRATE-BOUND STATES ELUCIDATES THE CA2+-DRIVEN C CYCLE. BIOCHEMISTRY V. 57 5289 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
2 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
2 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5XH2 - NPO C6 H5 N O3 c1cc(ccc1[....
2 5XH3 - 856 C11 H12 O5 COC(=O)c1c....
3 5ZRR - 9J3 C6 H10 O4 CCOC(=O)CC....
4 5ZRS - 9J6 C8 H14 O4 CCOC(=O)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9J6; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 9J6 1 1
2 9J3 0.580645 0.916667
3 0L1 0.538462 0.68
4 PML 0.5 0.72
5 6NA 0.483871 0.653846
6 AZ1 0.482759 0.692308
7 SHV 0.46875 0.692308
8 OCA 0.454545 0.666667
9 PLM 0.441176 0.666667
10 EW8 0.441176 0.666667
11 F15 0.441176 0.666667
12 TDA 0.441176 0.666667
13 DAO 0.441176 0.666667
14 STE 0.441176 0.666667
15 MYR 0.441176 0.666667
16 DCR 0.441176 0.666667
17 11A 0.441176 0.666667
18 X90 0.441176 0.666667
19 F23 0.441176 0.666667
20 DKA 0.441176 0.666667
21 KNA 0.441176 0.666667
22 SHO 0.40625 0.653846
23 12H 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ZRR; Ligand: 9J3; 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: 5zrr.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback