Receptor
PDB id Resolution Class Description Source Keywords
2Q6B 2 Å EC: 1.1.1.34 DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH STATIN
Ref.: DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 17 4531 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HR2 A:3001;
A:3002;
C:3003;
D:3004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 0.3 nM
522.608 C30 H35 F N2 O5 CC(C)...
SO4 A:2001;
B:2002;
C:2003;
D:2004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q6B 2 Å EC: 1.1.1.34 DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS HOMO SAPIENS OXIDOREDUCTASE CHOLESTEROL BIOSYNTHESIS HMG-COA NADPH STATIN
Ref.: DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS. BIOORG.MED.CHEM.LETT. V. 17 4531 2007
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3CCZ Kd = 51.7 nM 5HI C28 H34 F N3 O6 CC(C)c1c(n....
2 3CCW Kd = 13.5 nM 4HI C27 H32 F N3 O5 CC(C)c1c(n....
3 3CDA Kd = 26.3 nM 8HI C33 H36 F N3 O7 S CC(C)n1c(c....
4 3CCT Kd = 27.4 nM 3HI C33 H35 F N2 O6 CC(C)c1c(c....
5 1HWK ic50 = 8 nM 117 C33 H35 F N2 O5 CC(C)c1c(c....
6 1DQ8 - MAH C6 H10 O5 CC(CC(=O)O....
7 1HWI ic50 = 28 nM 115 C24 H26 F N O4 CC(C)n1c2c....
8 2Q6B ic50 = 0.3 nM HR2 C30 H35 F N2 O5 CC(C)n1c(c....
9 1HWJ ic50 = 10 nM 116 C26 H36 F N O5 CC(C)c1c(c....
10 3BGL ic50 = 4.5 nM RID C30 H37 F N2 O7 S CC(C)c1c(c....
11 3CD7 Kd = 14.3 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
12 3CD5 Kd = 12.7 nM 7HI C31 H38 N2 O5 CCc1c(c2c(....
13 2Q1L ic50 = 12.4 nM 882 C33 H34 F2 N2 O5 CC(C)n1c(c....
14 2Q6C ic50 = 16.7 nM HR1 C33 H33 F N2 O5 CC(C)n1c(c....
15 2R4F ic50 = 1.5 nM RIE C29 H36 F N3 O5 CC(C)c1c(n....
16 3CD0 Kd = 26.9 nM 6HI C27 H31 F2 N3 O5 CC(C)n1c(c....
17 1HW9 ic50 = 11 nM SIM C25 H40 O6 CCC(C)(C)C....
18 1HW8 ic50 = 23 nM 114 C23 H36 O6 CC[C@H](C)....
19 3CDB Kd = 95.7 nM 9HI C33 H35 F2 N3 O7 S CC(C)c1c(c....
20 1HWL ic50 = 5 nM FBI C22 H30 F N3 O6 S CC(C)c1c(c....
21 1DQA - MAH C6 H10 O5 CC(CC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HR2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 HR2 1 1
2 HR1 0.539823 0.927536
3 882 0.490909 0.884058
4 8HI 0.442623 0.67033
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2q6b.bio1) has 63 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2q6b.bio1) has 64 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: 35
This union binding pocket(no: 3) in the query (biounit: 2q6b.bio1) has 65 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.02472 0.42697 None
2 2W58 ADP 0.01541 0.46282 1.48515
3 3TDC 0EU 0.009497 0.48807 1.5873
4 1ECE BGC BGC BGC BGC 0.02352 0.41202 1.67598
5 3NHB ADP 0.03801 0.4326 1.96078
6 3IPQ 965 0.01145 0.4071 2.12014
7 3B9Z CO2 0.02512 0.43408 2.31959
8 1JI0 ATP 0.0372 0.43049 2.5
9 2OG2 MLI 0.0447 0.43657 2.78552
10 3LRE ADP 0.02586 0.44955 3.09859
11 4WZ6 ATP 0.02332 0.44485 3.10345
12 1TV5 N8E 0.003853 0.48702 3.386
13 3CV2 COA 0.02702 0.43725 3.40136
14 4WX0 HXD 0.04889 0.40704 3.80228
15 1G6H ADP 0.01169 0.4673 3.89105
16 1WB4 SXX 0.04052 0.42556 4.7138
17 1XVB BHL BHL 0.02037 0.44958 5.39846
18 4MGD 27N 0.02932 0.42177 5.4902
19 2CBZ ATP 0.005341 0.48459 5.90717
20 2GN3 MAN 0.04012 0.43098 6.34921
21 2AWN ADP 0.002871 0.50877 6.56168
22 3B6C SDN 0.04223 0.42728 7.26496
23 4YDS ATP 0.04528 0.42552 7.89474
24 5C79 PBU 0.04894 0.42599 8
25 3B5J 12D 0.02323 0.44231 9.0535
26 2HYR BGC GLC 0.02814 0.43097 9.83607
27 2NU5 NAG 0.02789 0.4301 9.83607
28 2GUC MAN 0.02996 0.42537 9.83607
29 1GOJ ADP 0.02761 0.44805 10.1408
30 1RL4 BL5 0.02269 0.41265 11.1702
31 2VOH CIT 0.005141 0.45635 11.465
32 1NF8 BOG 0.02059 0.44212 12.0773
33 1JJ7 ADP 0.005155 0.48695 16.1538
34 4K3H 1OM 0.02182 0.4163 21.1864
35 4I4B NAD 0.000000001515 0.54433 32.7103
Pocket No.: 4; Query (leader) PDB : 2Q6B; Ligand: HR2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2q6b.bio1) has 62 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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