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 218 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 176 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 143 families.
1 3F5O Ki = 3 uM UOC COA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UOC COA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 UOC COA 1 1
2 PLM COA 0.5 0.775281
3 COA MYR 0.5 0.775281
4 COA PLM 0.5 0.775281
5 UOQ 0.484277 0.766667
6 NHM 0.484277 0.766667
7 NHW 0.484277 0.766667
8 HMG 0.423313 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 3f5o.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4R4U COA 0.0000001767 0.60926 None
2 2CYE COA 0.00001636 0.5128 None
3 1UGX GAL MGC 0.01703 0.41563 None
4 5KK4 44E 0.02714 0.41365 None
5 1LR8 IHS 0.02558 0.41279 None
6 3CM2 X23 0.04064 0.40242 None
7 4NRT 2NG 0.02668 0.40805 2.02703
8 4GGZ BTN 0.02075 0.4035 2.6087
9 2WBV SIA 0.01711 0.43159 4.05405
10 4M6T SAM 0.02601 0.41096 4.05405
11 1NJJ GET 0.03315 0.40499 4.72973
12 2VF7 ADP 0.02132 0.40293 4.72973
13 4CQB MLI 0.0252 0.41219 5.40541
14 5U7W ADE 0.03911 0.40282 5.40541
15 5NJI 8Z2 0.00001481 0.49575 6.08108
16 1PN4 HDC 0.0003723 0.44112 6.08108
17 1W3T 3GR 0.01543 0.41318 6.08108
18 3TW1 AHN 0.02257 0.41603 7.43243
19 4NZ6 DGL 0.03413 0.40681 8.10811
20 4FE2 ADP 0.006263 0.42898 8.78378
21 5JBE MAL 0.03823 0.40602 8.78378
22 4MZQ 1VU 0.0001131 0.4916 15.9722
23 4IEN COA 0.001225 0.44152 19.5946
24 3BJK CIT 0.000005961 0.47536 21.6216
25 4K49 HFQ 0.000001975 0.48538 22.0588
26 4K4D HFQ 0.0000001575 0.61144 27.0073
27 4M20 COA 0.00000001481 0.63322 29.9213
28 1WN3 HXC 0.000000003363 0.65217 33.0882
29 4ZRB COA 0.000000003535 0.56515 33.7838
30 1PTR PRB 0.003041 0.4689 34
31 4GAH 0ET 0.00008185 0.47071 44.5946
Pocket No.: 2; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3f5o.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GQR ADP 0.01197 0.40646 None
2 3IWD M2T 0.04625 0.40555 None
3 2P3V SRT 0.03864 0.40308 8.78378
4 3R35 4CO 0.01732 0.40948 28.3784
Pocket No.: 3; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found: 9
This union binding pocket(no: 3) in the query (biounit: 3f5o.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UGY GLA GLC 0.01002 0.42606 None
2 1UGY GLA BGC 0.01222 0.41232 None
3 5D3X 4IP 0.04761 0.40416 3.37838
4 1A5Z FBP 0.03625 0.40129 5.40541
5 1C1L GAL BGC 0.03114 0.40362 6.56934
6 3EW2 BTN 0.02791 0.40454 8.14815
7 2NVK NAP 0.03362 0.40431 10.1351
8 2FCU AKG 0.03551 0.40521 10.8108
9 2CXG GLC GLC 0.04011 0.40101 14.1892
Pocket No.: 4; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found: 10
This union binding pocket(no: 4) in the query (biounit: 3f5o.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.03791 0.42355 None
2 1M2Z BOG 0.02171 0.41976 None
3 3W6X HZP 0.03918 0.40395 None
4 4UCC ZKW 0.02021 0.4367 2.7027
5 5DG2 GAL GLC 0.03172 0.40045 5.92593
6 3ZJQ NCA 0.03151 0.40622 6.08108
7 2OG2 MLI 0.03465 0.40021 6.75676
8 4X8D AVI 0.02149 0.42528 8.78378
9 4IJ6 SEP 0.02847 0.4161 9.45946
10 3UKR CKH 0.03326 0.40057 15.5405
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