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Receptor
PDB id Resolution Class Description Source Keywords
2CW6 2.1 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN HMG-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR H YDROXYMETHYLGLUTARIC ACIDURIA HOMO SAPIENS HMG-COA LYASE KETOGENIC ENZYME
Ref.: CRYSTAL STRUCTURE OF HUMAN 3-HYDROXY-3-METHYLGLUTARYL-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR HYDROXYMETHYLGLUTARIC ACIDURIA J.BIOL.CHEM. V. 281 7526 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3HG A:399;
Valid;
none;
submit data
148.114 C5 H8 O5 C(C(C...
MG A:401;
B:404;
C:403;
D:405;
E:402;
F:406;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CW6 2.1 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN HMG-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR H YDROXYMETHYLGLUTARIC ACIDURIA HOMO SAPIENS HMG-COA LYASE KETOGENIC ENZYME
Ref.: CRYSTAL STRUCTURE OF HUMAN 3-HYDROXY-3-METHYLGLUTARYL-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR HYDROXYMETHYLGLUTARIC ACIDURIA J.BIOL.CHEM. V. 281 7526 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3HG; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3HG 1 1
2 3HL 0.55 0.7
3 3HR 0.55 0.7
4 DMR 0.52381 0.761905
5 LMR 0.52381 0.761905
6 MLT 0.52381 0.761905
7 GVM 0.461538 0.615385
8 TRC 0.454545 0.7
9 ICT 0.423077 0.772727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CW6; Ligand: 3HG; Similar sites found with APoc: 29
This union binding pocket(no: 1) in the query (biounit: 2cw6.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5LDQ NAP 1.12994
2 3HIW C2X 2.3166
3 2O4J VD4 2.39726
4 4D42 W0I 2.48227
5 4D42 NAP 2.48227
6 5XPL 8C9 2.58303
7 1VB9 GLC GLC GLC GLC GLC GLC 2.68456
8 1XIM XYL 2.68456
9 6AD9 KK4 3.13589
10 3H7J PPY 3.29218
11 5X1M DHB 3.3557
12 1TMO 2MD 3.3557
13 5X1M THG 3.3557
14 1XLI GLT 3.3557
15 5GUE GGS 3.3557
16 4YFB PAC 5.7047
17 2DSA HPX 6.40394
18 2DSA GSH 6.40394
19 1KUV CA5 6.76329
20 1SR9 KIV 7.04698
21 3U6W KIV 7.71812
22 1ZH8 NAP 9.70588
23 2V92 AMP 10.7383
24 2V92 ATP 10.7383
25 2Y8L ADP 10.7383
26 4MGB XDH 10.9804
27 2HFN FMN 11.7647
28 3BLI ACO 14.4295
29 3BLI PYR 14.4295
Pocket No.: 2; Query (leader) PDB : 2CW6; Ligand: 3HG; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 2cw6.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3PVT 3HC 4.36242
2 2OBD PCW 4.69799
Pocket No.: 3; Query (leader) PDB : 2CW6; Ligand: 3HG; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 2cw6.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3Q8G PEE 2.34899
2 4L9Z COA 6.04027
Pocket No.: 4; Query (leader) PDB : 2CW6; Ligand: 3HG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2cw6.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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