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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 253 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 209 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 173 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 COA PLM 0.5 0.775281
3 PLM COA 0.5 0.775281
4 NHM 0.484277 0.766667
5 UOQ 0.484277 0.766667
6 NHW 0.484277 0.766667
7 HMG 0.423313 0.733333
8 ASP ASP ASP ILE CMC NH2 0.420455 0.764045
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: 56
This union binding pocket(no: 1) in the query (biounit: 3f5o.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4R4U COA None
2 2CYE COA None
3 4YEE 4CQ None
4 4YEF 4CQ None
5 1UGX GAL MGC None
6 1Z0N BCD None
7 5KK4 44E None
8 1LR8 IHS None
9 2GQR ADP None
10 3CM2 X23 None
11 3W6X HZP None
12 3ZXE PGZ None
13 4NRT 2NG 2.02703
14 6HDT BTN 2.25564
15 4GGZ BTN 2.6087
16 3KCC CMP 2.7027
17 3A06 NDP 2.7027
18 5XEG AKG 3.37838
19 3RS8 ALA TRP LEU PHE GLU ALA 3.37838
20 1MJT ITU 4.05405
21 2WBV SIA 4.05405
22 4M6T SAM 4.05405
23 1CT9 GLN 4.05405
24 5JIL 6KL 4.05405
25 4NPL AKG 4.72973
26 1FUI FOC 4.72973
27 1NJJ GET 4.72973
28 5HV7 RBL 5.40541
29 4CQB MLI 5.40541
30 5U7W ADE 5.40541
31 1BCJ NGA 5.40541
32 5NJI 8Z2 6.08108
33 1PN4 HDC 6.08108
34 1W3T 3GR 6.08108
35 4CL6 7SB 6.75676
36 3TW1 AHN 7.43243
37 4NZ6 DGL 8.10811
38 4FE2 ADP 8.78378
39 5JBE MAL 8.78378
40 5OF1 SAL 9.45946
41 5Z20 OXM 10.1351
42 5CC2 CKA 12.1622
43 1EQ2 ADQ 12.1622
44 4MZQ 1VU 15.9722
45 4IEN COA 19.5946
46 3BJK CIT 21.6216
47 4K49 HFQ 22.0588
48 1VPM COA 22.2973
49 4K4D HFQ 27.0073
50 3R35 4CO 28.3784
51 4M20 COA 29.9213
52 1WN3 HXC 33.0882
53 4ZRB COA 33.7838
54 1PTR PRB 34
55 4HZO COA 35.8108
56 4GAH 0ET 44.5946
Pocket No.: 2; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 3f5o.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3IWD M2T None
2 1NBU PH2 None
3 2Z77 HE7 None
4 5FUI APY 2.02703
5 1TIQ COA 3.37838
6 3FSY SCA 4.05405
7 2VL1 GLY GLY 4.72973
8 6A56 LAT 5.40541
9 2P3V SRT 8.78378
10 5KBZ 3B2 10.1351
11 1JBU BEN 15.5405
Pocket No.: 3; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 3f5o.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1UGY GLA BGC None
2 5FII PHE None
3 4XCP PLM 1.76471
4 5WJ6 B4A 2.7027
5 5D3X 4IP 3.37838
6 1A5Z FBP 5.40541
7 1C1L GAL BGC 6.56934
8 4YHY M3L 7.43243
9 3EW2 BTN 8.14815
10 2NVK NAP 10.1351
11 2FCU AKG 10.8108
12 3AB4 THR 13.5135
13 2CXG GLC GLC 14.1892
14 3THR C2F 19.5946
Pocket No.: 4; Query (leader) PDB : 3F5O; Ligand: UOC COA; Similar sites found with APoc: 26
This union binding pocket(no: 4) in the query (biounit: 3f5o.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 1UO5 PIH None
3 1M2Z BOG None
4 4WG0 CHD None
5 3O01 DXC None
6 4UMJ BFQ None
7 5OFI 9TQ None
8 1XZ3 ICF 1.35135
9 4UCC ZKW 2.7027
10 1C3V PDC 2.7027
11 5U97 PIT 3.37838
12 5FPN KYD 4.72973
13 5N26 CPT 4.72973
14 4GNC ASO 4.72973
15 6CB2 OLC 5.80205
16 5DG2 GAL GLC 5.92593
17 3ZJQ NCA 6.08108
18 2OG2 MLI 6.75676
19 4X8D AVI 8.78378
20 4IJ6 SEP 9.45946
21 5WSY 7UC 10.1351
22 5C2F JTH 11.4865
23 1VAY AZA 12.1622
24 4ZDM GLY 13.5135
25 5C1M OLC 14.8649
26 3UKR CKH 15.5405
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