Receptor
PDB id Resolution Class Description Source Keywords
4WZ8 2.23 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF HUMAN-YEAST CHIMERA ACETYL COA CARBOXYL DOMAIN BOUND TO COMPOUND 6 SACCHAROMYCES CEREVISIAE ACC ACETYL-COA LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: DECREASING THE RATE OF METABOLIC KETONE REDUCTION I DISCOVERY OF A CLINICAL ACETYL-COA CARBOXYLASE INHI THE TREATMENT OF DIABETES. J.MED.CHEM. V. 57 10512 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3W7 B:2301;
C:2301;
Valid;
Valid;
none;
none;
submit data
391.466 C22 H25 N5 O2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WZ8 2.23 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF HUMAN-YEAST CHIMERA ACETYL COA CARBOXYL DOMAIN BOUND TO COMPOUND 6 SACCHAROMYCES CEREVISIAE ACC ACETYL-COA LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: DECREASING THE RATE OF METABOLIC KETONE REDUCTION I DISCOVERY OF A CLINICAL ACETYL-COA CARBOXYLASE INHI THE TREATMENT OF DIABETES. J.MED.CHEM. V. 57 10512 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3K8X - B89 C17 H24 Cl N O4 CC/C(=NOC/....
2 3H0Q - B37 C32 H29 N3 O Cc1ccc2cc(....
3 1UYR - D1L C15 H12 Cl2 O4 C[C@H](C(=....
4 5CTB - 57J C24 H25 N3 O3 Cc1cc(cc2c....
5 5CTE - 57L C24 H34 N4 O3 Cc1cc(cc2c....
6 4WZ8 - 3W7 C22 H25 N5 O2 CC(C)n1c2c....
7 3TVU - B37 C32 H29 N3 O Cc1ccc2cc(....
8 3H0S - B38 C22 H21 N3 O3 Cc1ccc2c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3K8X - B89 C17 H24 Cl N O4 CC/C(=NOC/....
2 3H0Q - B37 C32 H29 N3 O Cc1ccc2cc(....
3 1UYR - D1L C15 H12 Cl2 O4 C[C@H](C(=....
4 5CTB - 57J C24 H25 N3 O3 Cc1cc(cc2c....
5 5CTE - 57L C24 H34 N4 O3 Cc1cc(cc2c....
6 4WZ8 - 3W7 C22 H25 N5 O2 CC(C)n1c2c....
7 3TVU - B37 C32 H29 N3 O Cc1ccc2cc(....
8 3H0S - B38 C22 H21 N3 O3 Cc1ccc2c(c....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2X24 - X24 C30 H38 N4 O3 CC(C)(C)OC....
2 3K8X - B89 C17 H24 Cl N O4 CC/C(=NOC/....
3 3H0Q - B37 C32 H29 N3 O Cc1ccc2cc(....
4 1UYR - D1L C15 H12 Cl2 O4 C[C@H](C(=....
5 5CTB - 57J C24 H25 N3 O3 Cc1cc(cc2c....
6 5CTE - 57L C24 H34 N4 O3 Cc1cc(cc2c....
7 4WZ8 - 3W7 C22 H25 N5 O2 CC(C)n1c2c....
8 3TVU - B37 C32 H29 N3 O Cc1ccc2cc(....
9 3H0S - B38 C22 H21 N3 O3 Cc1ccc2c(c....
10 3TDC ic50 = 13 nM 0EU C27 H36 N4 O4 S CCNC(=O)Nc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3W7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3W7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WZ8; Ligand: 3W7; 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: 4wz8.bio1) has 55 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WZ8; Ligand: 3W7; Similar sites found: 66
This union binding pocket(no: 2) in the query (biounit: 4wz8.bio1) has 74 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZOA ACR 0.03735 0.41252 1.0118
2 3DSK T25 0.02702 0.41633 1.81818
3 2JCB ADP 0.02565 0.41391 2
4 3GLC R5P 0.03481 0.40704 2.0339
5 1U3G ADP 0.02954 0.42208 2.1164
6 4IBF 1D5 0.03085 0.40644 2.32558
7 5A0U CHT 0.04109 0.41026 2.3407
8 2E2P ADP 0.03752 0.40212 2.34114
9 5IKI A9H 0.04957 0.4058 2.68293
10 5FUS DAO 0.04693 0.40029 2.78746
11 5EOO CIT 0.04603 0.40366 3.01887
12 2D24 XYS XYS 0.02389 0.41516 3.44037
13 2VVT DGL 0.03491 0.40697 3.44828
14 4UP4 NAG 0.02835 0.41577 3.49127
15 4UP4 NDG 0.02835 0.41577 3.49127
16 3BFV ADP 0.0363 0.40609 3.69004
17 4RDH AMP 0.03106 0.40315 3.81944
18 3I5C C2E 0.02025 0.43346 3.8835
19 4L6H HCS 0.01384 0.44322 3.90117
20 1ZOS MTM 0.03268 0.40206 3.91304
21 4TUZ 36J 0.02426 0.40847 3.92157
22 2DTJ THR 0.01952 0.42379 3.93258
23 3B1Q NOS 0.008667 0.42693 3.98773
24 3AB4 THR 0.02675 0.41656 4.038
25 3PXP MYR 0.02591 0.40109 4.10959
26 1I36 NAP 0.01177 0.40847 4.54545
27 2ZQO NGA 0.01906 0.43351 4.61538
28 2Z48 A2G 0.04884 0.41223 4.62963
29 4RL4 PPV 0.02508 0.41188 5.18868
30 4USI AKG 0.02716 0.42597 5.19481
31 3JUC PCA 0.01778 0.43173 5.22876
32 3KMR EQN 0.02599 0.40103 5.26316
33 3BRE C2E 0.006983 0.45951 5.30726
34 2HHP FLC 0.0169 0.48148 5.3316
35 2DT9 THR 0.01903 0.42838 5.38922
36 5N53 8NB 0.009303 0.45073 5.64103
37 3AIH BMA MAN MAN 0.02144 0.41947 5.64516
38 1Z82 G3P 0.009518 0.44926 5.67164
39 1Z82 G3H 0.01349 0.44091 5.67164
40 4LO2 GAL BGC 0.02352 0.40314 6.12245
41 4XPL ACO 0.01635 0.41367 6.13497
42 3V1S 0LH 0.01163 0.44722 6.21118
43 5JBX MLI 0.01597 0.43687 6.51341
44 3KO0 TFP 0.0322 0.43065 6.93069
45 3OGN 3OG 0.02982 0.40103 7.25806
46 3OQJ 3CX 0.04796 0.40309 7.393
47 4ZEV M6P 0.03524 0.40351 7.43243
48 1T36 U 0.01735 0.40935 7.59162
49 1XK9 P34 0.02579 0.40119 7.90698
50 4RT1 C2E 0.03231 0.4023 8.03571
51 3CYI ATP 0.02857 0.42286 8.18182
52 3IX1 NFM 0.04231 0.41339 8.27815
53 3LEK BCW 0.03353 0.40519 8.49673
54 3B6C SDN 0.03743 0.41636 8.97436
55 2DQA NAG NAG NAG 0.02879 0.41487 10.4839
56 5EY0 GTP 0.04929 0.40245 11.6788
57 4IJ6 SEP 0.0202 0.43353 13.2701
58 3GJ8 GDP 0.04103 0.40333 14.1304
59 5KLU 6UZ 0.04126 0.414 14.1509
60 5MES 7LT 0.03974 0.40405 14.1975
61 1YQC GLV 0.03108 0.40233 15.8824
62 1SQL GUN 0.01661 0.44043 16.4384
63 2XN5 FUN 0.02083 0.4223 20
64 5CHR 4NC 0.04903 0.40888 21.1679
65 3ZCB ATP 0.001845 0.46778 27.4194
66 5MWE TCE 0.01864 0.43317 32.8571
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