Receptor
PDB id Resolution Class Description Source Keywords
3F5O 1.7 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HTHEM2(UNDECAN-2-ONE-COA) COMPLEX HOMO SAPIENS HOTDOG FOLD HYDROLASE
Ref.: THE MECHANISMS OF HUMAN HOTDOG-FOLD THIOESTERASE 2 (HTHEM2) SUBSTRATE RECOGNITION AND CATALYSIS ILLUMINATED BY A STRUCTURE AND FUNCTION BASED ANALYSIS BIOCHEMISTRY V. 48 1293 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:151;
C:151;
D:151;
E:151;
F:151;
G:151;
H:151;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
P6G B:1001;
C:1001;
E:1001;
G:1001;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
282.331 C12 H26 O7 C(COC...
UOC COA A:149;
B:149;
C:149;
D:149;
E:149;
F:149;
G:149;
H:149;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 Ki = 3 uM
798.674 n/a S(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3F5O 1.7 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HTHEM2(UNDECAN-2-ONE-COA) COMPLEX HOMO SAPIENS HOTDOG FOLD HYDROLASE
Ref.: THE MECHANISMS OF HUMAN HOTDOG-FOLD THIOESTERASE 2 (HTHEM2) SUBSTRATE RECOGNITION AND CATALYSIS ILLUMINATED BY A STRUCTURE AND FUNCTION BASED ANALYSIS BIOCHEMISTRY V. 48 1293 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3F5O Ki = 3 uM UOC COA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3F5O Ki = 3 uM UOC COA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3F5O Ki = 3 uM UOC COA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UOC COA; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 UOC COA 1 1
2 PLM COA 0.5 0.775281
3 X90 COA 0.5 0.775281
4 DCR COA 0.5 0.775281
5 DAO COA 0.5 0.775281
6 MYR COA 0.5 0.775281
7 EO3 COA 0.5 0.775281
8 DKA COA 0.5 0.775281
9 NHW 0.484277 0.766667
10 UOQ 0.484277 0.766667
11 NHM 0.484277 0.766667
12 6NA COA 0.462025 0.775281
13 BUA COA 0.43949 0.752809
14 HMG 0.423313 0.733333
15 ASP ASP ASP ILE NH2 CMC 0.420455 0.764045
16 COA FLC 0.405229 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: UOC COA; 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 : 3F5O; Ligand: UOC COA; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3f5o.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRB COA 33.7838
2 4ZRB COA 33.7838
3 4ZRB COA 33.7838
Pocket No.: 2; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3f5o.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRB COA 33.7838
Pocket No.: 3; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 3f5o.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRB COA 33.7838
Pocket No.: 4; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3f5o.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRB COA 33.7838
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