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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;
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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 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: 3W7; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3W7 1 1
2 D6W 0.422414 0.753425
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WZ8; Ligand: 3W7; Similar sites found with APoc: 166
This union binding pocket(no: 1) in the query (biounit: 4wz8.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 6CGN DA 1.57143
3 4IA6 EIC 1.86125
4 1SJD NPG 1.90217
5 1KC7 PPR 1.95059
6 3UZO PLP 1.95531
7 2JCB ADP 2
8 2VDV SAM 2.03252
9 5KJW 53C 2.10773
10 5KSZ GCP 2.12264
11 4ZM4 PLP 2.23714
12 1ZPD CIT 2.28873
13 4IBF 1D5 2.32558
14 5A0U CHT 2.3407
15 2E2P ADP 2.34114
16 5MUA GAL 2.44755
17 2NVK NAP 2.45902
18 3B99 U51 2.52632
19 1TSD F89 2.64151
20 1TLC F89 2.64151
21 4P4M D3T 2.6455
22 4C2G ALA ALA ALA ALA 2.69058
23 2GKS ADP 2.74725
24 2R2N KYN 2.82353
25 2HFP NSI 2.83688
26 2I6A 5I5 2.89855
27 4GNC ASO 3.01003
28 1GPM AMP 3.04762
29 2WPW ACO 3.24484
30 4GLW NMN 3.27869
31 5ZRR 9J3 3.39623
32 3CNL GNP 3.43511
33 2BHW NEX 3.44828
34 4P6G 2FZ 3.53982
35 5OSW DIU 3.60206
36 5OSW AE4 3.60206
37 1QS8 IVA VAL VAL STA ALA STA 3.64742
38 3DCJ THH 3.72093
39 2PX6 DH9 3.79747
40 4RDH AMP 3.81944
41 4M3P HCS 3.94089
42 4JLS 3ZE 3.94737
43 2BJ4 OHT 3.96825
44 3B1Q NOS 3.98773
45 3AB4 THR 4.038
46 3PXP MYR 4.10959
47 5C9P FUC 4.19948
48 4KBA 1QM 4.22961
49 4IEN GDP 4.29448
50 2XZ9 PYR 4.32099
51 1DTL BEP 4.34783
52 2HVW DCP 4.34783
53 3THR C2F 4.43686
54 5XJ7 87O 4.47761
55 4CNK MEU 4.60358
56 2ZQO NGA 4.61538
57 4WBD CIT 4.62107
58 2Z49 AMG 4.62963
59 1PZL MYR 4.64135
60 1FDJ 13P 4.6832
61 1LH0 ORO 4.69484
62 2WPX ACO 4.71976
63 1M1B SPV 4.74576
64 1G27 BB1 4.7619
65 1Q19 SSC 4.77137
66 1BW9 PPY 4.77528
67 6AR9 3L4 4.77941
68 3FS1 MYR 4.78261
69 1C1X HFA 4.78873
70 3V91 UPG 4.811
71 3S0E EOL 5.04202
72 1Y75 NAG 5.08475
73 4RYV ZEA 5.16129
74 3BRE C2E 5.30726
75 1K6M AGS 5.32407
76 2HHP FLC 5.3316
77 3O5N BR0 5.35714
78 1AQU A3P 5.38721
79 1G41 ADP 5.40541
80 2NGR GDP 5.55556
81 5V3Y 5V8 5.59441
82 5NDF UDP 5.6042
83 1Z82 G3P 5.67164
84 1Z82 G3H 5.67164
85 2HT6 GDP 5.74713
86 5Y4R C2E 5.78231
87 4R29 SAM 5.80357
88 3CB2 GDP 6.10526
89 1M2Z BOG 6.22568
90 3BQD DAY 6.27451
91 2JE7 XMM 6.27615
92 5JBX MLI 6.51341
93 1ZJ6 G3D 6.63199
94 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.69456
95 1WB4 SXX 6.73401
96 1O5O U5P 6.78733
97 5UGW GSH 6.85714
98 5K7U SAM 6.87679
99 3KO0 TFP 6.93069
100 3AQ4 GDP 7.06522
101 6CS8 F9Y 7.26073
102 1ZGS XMM 7.41222
103 4ZEV M6P 7.43243
104 5LX9 OLB 7.49186
105 5O2D 9HH 7.5
106 1T36 U 7.59162
107 1JN2 SFP 7.59494
108 3V78 ET 7.69231
109 1VG0 GER 7.72947
110 3RV5 DXC 7.86517
111 5I8F ML1 7.87879
112 4B3J COA 7.94045
113 5MTE BB2 8.0292
114 3G58 988 8.13648
115 3CYI ATP 8.18182
116 3G5K BB2 8.19672
117 3IX1 NFM 8.27815
118 2OM2 GDP 8.33333
119 1VG9 GDP 8.64865
120 1TU7 GSH 8.65385
121 3BU1 HSM 8.78378
122 1FZQ GDP 8.83978
123 1Q1Y BB2 8.90052
124 2AK5 ARG PRO PRO LYS PRO ARG PRO ARG 9.375
125 3ZC7 ATP 9.52381
126 1ESW ACR 9.8
127 2X77 GDP 10.0529
128 2YVJ NAI 10.0917
129 4G86 BNT 10.2113
130 2QRD ATP 10.3093
131 2DQA NAG NAG NAG 10.4839
132 3KP6 SAL 10.596
133 5ERM 210 10.7438
134 2G2Y MLI 11.039
135 4DE3 DN8 11.4068
136 5EY0 GTP 11.6788
137 1FX8 BOG 12.0996
138 4BAE RWX 12.1951
139 1YXM ADE 12.2112
140 4DR9 BB2 12.5
141 4EWN 0VR 12.6482
142 2IMG MLT 13.245
143 4IJ6 SEP 13.2701
144 4OWK NGA 13.7681
145 3N5C GDP 14.1975
146 4EJ1 FOL 14.4654
147 6FA4 D1W 15.0289
148 1SQL GUN 16.4384
149 4HBM 0Y7 16.6667
150 1CFV E3G 16.8142
151 2OBM ADP 17.0029
152 3ZLM ANP 17.0213
153 4JX1 CAM 18.5841
154 4JX1 CAH 18.5841
155 2XN5 FUN 20
156 6BU0 IHP 23.6641
157 3Q72 GNP 25.3012
158 3ZCB ATP 27.4194
159 1ON3 MCA 27.5335
160 4G2R H1L 29.5983
161 5NNT DPV 29.7297
162 5MWE TCE 32.8571
163 5ZCO PGV 35.5932
164 2DYR PGV 35.5932
165 2DYS PGV 35.5932
166 5Z84 PGV 35.5932
Pocket No.: 2; Query (leader) PDB : 4WZ8; Ligand: 3W7; Similar sites found with APoc: 84
This union binding pocket(no: 2) in the query (biounit: 4wz8.bio1) has 74 residues
No: Leader PDB Ligand Sequence Similarity
1 2O1S TDP 0.644122
2 3ZOA ACR 1.0118
3 6E1Q CFA 1.17647
4 1TMX HGX 1.70648
5 3DSK T25 1.81818
6 3GLC R5P 2.0339
7 6CB2 OLC 2.08062
8 1U3G ADP 2.1164
9 6H45 QEI 2.29592
10 3W6G FLC 2.31481
11 1H5R THM 2.38908
12 2RDE C2E 2.39044
13 5XQL C2E 2.4055
14 5ANU 58T 2.53165
15 1B0U ATP 2.67176
16 5FUS DAO 2.78746
17 2H8H H8H 2.80374
18 1TV5 N8E 2.93454
19 5EOO CIT 3.01887
20 5TSH ADP 3.06122
21 2Y7P SAL 3.21101
22 1CX4 CMP 3.27869
23 2D24 XYS XYS 3.44037
24 2VVT DGL 3.44828
25 3O8M GLC 3.50515
26 3O8M BGC 3.50515
27 2W41 ADP 3.5503
28 1KIJ NOV 3.58974
29 3BFV ADP 3.69004
30 1YBU APC 3.80435
31 1VL1 CIT 3.87931
32 1ZOS MTM 3.91304
33 4TUZ 36J 3.92157
34 2DTJ THR 3.93258
35 3NIP 16D 3.98773
36 5EJL C2E 4.43548
37 4XDA RIB 4.53074
38 1I36 NAP 4.54545
39 1VLH PNS 4.62428
40 2Z48 A2G 4.62963
41 3KYF 5GP 5GP 4.7619
42 3A06 FOM 4.78723
43 3MMH SME 4.79042
44 5F90 GLA GAL BGC 5VQ 5.12821
45 4USI AKG 5.19481
46 2DT9 THR 5.38922
47 5MUY MGT 5.4878
48 2NU8 COA 5.55556
49 5N53 8NB 5.64103
50 3AIH BMA MAN MAN 5.64516
51 1LSS NAD 5.71429
52 2UVO NAG 5.84795
53 5TXR PLP 6.10998
54 4LO2 GAL BGC 6.12245
55 3V1S 0LH 6.21118
56 1Y4Z PCI 6.22222
57 2BO4 FLC 6.29723
58 6FU4 HSM 6.37681
59 5NC1 NAG 6.75105
60 3P9T TCL 6.84932
61 1W8S FBP 7.22433
62 3OGN 3OG 7.25806
63 3OQJ 3CX 7.393
64 4GO7 THR 7.5
65 6GIN IR2 7.97342
66 5C9J DAO 8.08081
67 3QH2 3NM 8.1448
68 3LEK BCW 8.49673
69 3VKX T3 9.57854
70 6MDE MEV 9.90099
71 3I59 N6R 10.0402
72 3R9C ECL 11.244
73 4DDY DN6 11.4068
74 1GSU GTX 11.8721
75 5YRI GLC GLC 11.9718
76 6CS9 PIO 12.1951
77 5W7B MYR 13.4752
78 1YQC GLV 15.8824
79 5ZW3 SAH 16.8889
80 2WOR 2AN 19
81 5CHR 4NC 21.1679
82 2Y69 CHD 26.25
83 5ZCO CHD 35.5932
84 5Z84 CHD 35.5932
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