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Receptor
PDB id Resolution Class Description Source Keywords
2X24 2.4 Å EC: 7.-.-.- BOVINE ACC2 CT DOMAIN IN COMPLEX WITH INHIBITOR BOS TAURUS FATTY ACID BIOSYNTHESIS LIGASE LIPID SYNTHESIS
Ref.: DESIGN OF SMALL MOLECULE INHIBITORS OF ACETYL-COA CARBOXYLASE 1 AND 2 SHOWING REDUCTION OF HEPATIC MALONYL-COA LEVELS IN VIVO IN OBESE ZUCKER RATS. BIOORG.MED.CHEM. V. 19 3039 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
X24 A:1715;
B:1714;
Valid;
Valid;
none;
none;
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502.648 C30 H38 N4 O3 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X24 2.4 Å EC: 7.-.-.- BOVINE ACC2 CT DOMAIN IN COMPLEX WITH INHIBITOR BOS TAURUS FATTY ACID BIOSYNTHESIS LIGASE LIPID SYNTHESIS
Ref.: DESIGN OF SMALL MOLECULE INHIBITORS OF ACETYL-COA CARBOXYLASE 1 AND 2 SHOWING REDUCTION OF HEPATIC MALONYL-COA LEVELS IN VIVO IN OBESE ZUCKER RATS. BIOORG.MED.CHEM. V. 19 3039 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 2X24 - X24 C30 H38 N4 O3 CC(C)(C)OC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 2X24 - X24 C30 H38 N4 O3 CC(C)(C)OC....
2 3TDC ic50 = 13 nM 0EU C27 H36 N4 O4 S CCNC(=O)Nc....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 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: X24; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 X24 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X24; Ligand: X24; Similar sites found with APoc: 103
This union binding pocket(no: 1) in the query (biounit: 2x24.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 4IA6 EIC 1.18443
3 2Z49 AMG 1.62037
4 2Z48 NGA 1.62037
5 4Y30 49L 1.7094
6 4Y30 SAH 1.7094
7 2HHP FLC 1.88679
8 3LLI FAD 1.91571
9 5WYZ 7VF 2.01765
10 1TV5 N8E 2.0316
11 4XFM THE 2.15517
12 3T58 FAD 2.26986
13 1SJD NPG 2.44565
14 6CS8 F9Y 2.64026
15 4LY9 1YY 2.82575
16 4LY9 S6P 2.82575
17 6CGN DA 2.85714
18 2QLU ADE 2.86624
19 5EY0 GTP 3.28467
20 5OSW DIU 3.43053
21 5E70 RCD 3.43137
22 2HFP NSI 3.5461
23 4DMG SAM 3.56234
24 3KDU NKS 3.61011
25 3BRE C2E 3.63128
26 3KDM TES 3.66972
27 3FUR Z12 3.67647
28 1DTL BEP 3.72671
29 3V1S 0LH 3.72671
30 1KSK URA 3.84615
31 1RP0 AHZ 3.87324
32 5YX4 HCC 3.87931
33 3S5W ONH 3.88769
34 3LEK BCW 3.92157
35 1YXM ADE 3.9604
36 1WEI ADE 4
37 2OBF SAH 4.15225
38 2OBF F83 4.15225
39 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.1841
40 4WGF HX2 4.39024
41 2C78 PUL 4.44444
42 2Q4X HMH 4.52489
43 5LX9 OLB 4.56026
44 5N53 8NB 4.61538
45 2YIV YIV 4.87805
46 4G86 BNT 4.92958
47 4V3I ASP LEU THR ARG PRO 5.05837
48 4G8R 96P 5.31915
49 1GXS BEZ 5.6962
50 1C3V NDP 5.71429
51 4GLW NMN 5.90164
52 6ARJ SAH 6.01719
53 6ARJ BW4 6.01719
54 3QPB URA 6.02837
55 2BHW NEX 6.03448
56 1R6N 434 6.16114
57 1GEG NAD 6.25
58 5C1M OLC 6.4
59 1YQC GLV 6.47059
60 5JBX MLI 6.51341
61 5I8F ML1 6.66667
62 1TMX HGX 6.82594
63 4DE3 DN8 6.84411
64 4OB6 S2T 7.03812
65 4O4Z N2O 7.14286
66 4DOO DAO 7.31707
67 4YV5 SVR 7.37705
68 1W8S FBP 7.60456
69 5W7B MYR 7.80142
70 6CB2 OLC 7.84983
71 1RL4 BL5 7.97872
72 2WOR 2AN 8
73 1NVM NAD 8.01282
74 4FHT DHB 8.28025
75 4IAE 1DX 8.46561
76 2P3V SRT 8.59375
77 1WPQ 13P 8.88252
78 1FX8 BOG 8.8968
79 4OWK NGA 9.42029
80 2ZFZ ARG 10.1266
81 4LAE 1VM 10.1796
82 4LAE NAP 10.1796
83 4RYV ZEA 10.3226
84 1PN4 HDC 10.3571
85 3RUG DB6 10.3734
86 4MDB RLT 10.6667
87 4JGP PYR 11.0599
88 5MWE TCE 11.4286
89 3QUZ QUV 11.6183
90 5Y4R C2E 11.7241
91 1EI6 PPF 11.8227
92 3KO0 TFP 11.8812
93 4XCP PLM 12.9412
94 4IJ6 SEP 13.2701
95 4NG2 OHN 13.587
96 1JQY A32 13.5922
97 5C9J DAO 14.1414
98 5Z84 CHD 16.0714
99 5W97 CHD 16.0714
100 5ZCO CHD 16.0714
101 1OYF MHN 18.1818
102 2Y69 CHD 28.2895
103 1M2Z BOG 42.8571
Pocket No.: 2; Query (leader) PDB : 2X24; Ligand: X24; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 2x24.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZJ1 ARJ 1.41414
2 2ZJ1 NAD 1.41414
3 1H82 FAD 1.48305
4 1H82 GZZ 1.48305
5 5MUA GAL 1.74825
6 1T27 PCW 1.84502
7 3B99 U51 2.31579
8 3WXL ADP 2.50965
9 1M1B SPV 2.71186
10 3FPZ AHZ 2.76074
11 4L77 CNL 2.76382
12 5U5G 7VD 3.05085
13 4FWE FAD 3.27869
14 2GKS ADP 3.2967
15 5O2N FLC 3.40909
16 3HQ9 OXL 3.47826
17 2P4Y C03 3.61011
18 2GBB CIT 3.84615
19 3THR C2F 4.77816
20 4AP9 1PS 4.97512
21 3RV5 DXC 5.61798
22 1C3V PDC 5.71429
23 4GUS FAD 6.45161
24 4LO2 GAL BGC 6.80272
25 1EWF PC1 7.01754
26 3A06 FOM 7.44681
27 5X3R 7Y3 8.29268
28 4DOL PLM 8.29493
29 5UGW GSH 8.57143
30 5ECP ATP 8.96861
31 5ECP JAA 8.96861
32 6FU4 HSM 9.85507
33 5KK4 44E 10.4167
34 3P9T TCL 10.9589
35 1HBK MYR 11.236
36 2ZQO NGA 11.5385
37 6MDE MEV 11.8812
38 4CQK PIO 12.766
39 4YEF 4CQ 15.7303
40 1LNX URI 17.284
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