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Receptor
PDB id Resolution Class Description Source Keywords
2WTN 2.1 Å NON-ENZYME: OTHER FERULIC ACID BOUND TO EST1E FROM BUTYRIVIBRIO PROTEOCLASTICUS CLOSTRIDIUM PROTEOCLASTICUM ESTERASE HYDROLASE FERULIC ACID ESTERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A PROMISCUOUS FERULOYL ESTERASE (EST1E) FROM THE RUMEN BACTERIUM BUTYRIVIBRIO PROTEOCLASTICUS. PROTEINS V. 78 1457 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FER A:1250;
B:1249;
Valid;
Valid;
none;
none;
submit data
194.184 C10 H10 O4 COc1c...
GOL A:1249;
A:1251;
A:1252;
B:1250;
B:1251;
B:1252;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:1253;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WTN 2.1 Å NON-ENZYME: OTHER FERULIC ACID BOUND TO EST1E FROM BUTYRIVIBRIO PROTEOCLASTICUS CLOSTRIDIUM PROTEOCLASTICUM ESTERASE HYDROLASE FERULIC ACID ESTERASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERIZATION OF A PROMISCUOUS FERULOYL ESTERASE (EST1E) FROM THE RUMEN BACTERIUM BUTYRIVIBRIO PROTEOCLASTICUS. PROTEINS V. 78 1457 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2WTN - FER C10 H10 O4 COc1cc(ccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2WTN - FER C10 H10 O4 COc1cc(ccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2WTN - FER C10 H10 O4 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FER; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FER 1 1
2 ZYC 0.647059 0.766667
3 CIY 0.644444 0.875
4 CUR 0.641509 0.766667
5 EUG 0.627907 0.76
6 H7Y 0.627907 0.76
7 4FE 0.617021 1
8 SXX 0.565217 0.888889
9 N7I 0.5625 0.724138
10 DHC 0.555556 0.84
11 C9M 0.54 0.645161
12 V55 0.533333 0.833333
13 PWF 0.515625 0.71875
14 4M4 0.5 0.76
15 3TN 0.476923 0.657143
16 HC4 0.404255 0.708333
17 2E3 0.402985 0.6
18 J57 0.4 0.689655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WTN; Ligand: FER; Similar sites found with APoc: 120
This union binding pocket(no: 1) in the query (biounit: 2wtn.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3CH6 311 1.59363
2 3CH6 NAP 1.59363
3 5K13 6Q7 1.62602
4 5XH2 NPO 1.99203
5 3EQ9 X97 1.99203
6 3FRH SAH 2.39044
7 3GZ9 D32 2.39044
8 2QE0 NAP 2.39044
9 1XAP TTB 2.78884
10 5E7V M7E 2.78884
11 2LBD REA 2.78884
12 1LBT T80 2.78884
13 4DM8 REA 2.78884
14 5EK3 5PK 2.78884
15 6FX0 E9T 2.78884
16 1GZ4 ATP 2.78884
17 2E2R 2OH 2.86885
18 1FCZ 156 2.97872
19 5K7K 6RJ 3.18725
20 1EB9 HBA 3.18725
21 6CI9 NAP 3.18725
22 3ZJ0 ACO 3.39806
23 1DKF BMS 3.43348
24 1RV1 IMZ 3.52941
25 1JT2 FER 3.58566
26 1I0B PEL 3.58566
27 1AJS PLA 3.58566
28 3LE7 ADE 3.58566
29 3HSS MLA 3.98406
30 5LP1 71H 3.98406
31 1GT6 OLA 3.98406
32 4P6X HCY 3.98406
33 1M2Z DEX 3.98406
34 1M1B SPV 3.98406
35 4IPN 1FT 3.98406
36 3KFC 61X 4.38247
37 1H74 ILE 4.38247
38 1H74 ADP 4.38247
39 5O7E 9NB 4.38247
40 1UWC FER 4.38247
41 3KMZ EQO 4.51128
42 3KMR EQN 4.51128
43 1PZL MYR 4.64135
44 5NM7 GLY 4.78088
45 3D9F N6C 4.78088
46 1YYE 196 4.78088
47 1PG4 COA 4.78088
48 1PG4 PRX 4.78088
49 1SR7 MOF 4.78088
50 3FS1 MYR 4.78261
51 1U3R 338 4.97925
52 4J26 EST 5
53 3OLL EST 5
54 4J24 EST 5
55 3BEJ MUF 5.04202
56 3OKI OKI 5.15021
57 4MG7 27H 5.17928
58 5AAV GW5 5.17928
59 4MG8 27J 5.17928
60 5DX3 EST 5.17928
61 4TV1 36M 5.17928
62 4TUZ 36J 5.17928
63 5WGQ EST 5.17928
64 4MGD 27N 5.17928
65 4MG9 27K 5.17928
66 5WGD EST 5.17928
67 5DXE EST 5.17928
68 5DXG EST 5.17928
69 4MGA 27L 5.17928
70 3UUD EST 5.17928
71 5HYR EST 5.17928
72 1V47 ADX 5.17928
73 4E2J MOF 5.2
74 5ICK FEZ 5.24017
75 5UFS 1TA 5.24194
76 6A5Y 9R0 5.26316
77 1EYQ NAR 5.40541
78 2WKW W22 5.57769
79 5IBE 69M 5.57769
80 4UDB CV7 5.57769
81 2VVT DGL 5.57769
82 5L7G 6QE 5.57769
83 2VVT I24 5.57769
84 1M13 HYF 5.6962
85 2HFN FMN 5.88235
86 5CXX FER 5.9761
87 4N4J HG1 5.9761
88 3HAV ATP 5.9761
89 3RGA ILD 5.9761
90 2D81 RB3 5.9761
91 1IUP ALQ 6.3745
92 1Q0R AKT 6.3745
93 3JZB 4HY 7.17131
94 4S15 4D8 8.36653
95 5AOA PPI 8.76494
96 3IVM ZPR 9.16335
97 1A8S PPI 9.96016
98 1WM1 PTB 9.96016
99 5NTW 98N 9.96016
100 5YAS FAC 10.3586
101 5IXK 6EW 10.5263
102 1RPJ ALL 10.757
103 5SYN 71T 10.8225
104 5ZRR 9J3 11.5538
105 4JUI EGR 11.5538
106 4UHF BUA 11.5538
107 1Y7I SAL 11.5672
108 4WGF HX2 14.6341
109 4G9E C4L 15.5378
110 2GMH FAD 15.9363
111 2WUF KEM 18.7251
112 4ZXF 4S7 19.9203
113 5JIB OIA 22.7092
114 1XRO LEU 23.9044
115 4LXH C1E 24.3028
116 1ZEI CRS 24.5283
117 2HU5 GLY PHE 31.0757
118 2OCI TYC 31.4741
119 1A8U BEZ 33.935
120 5ZUN 9JX 35.4582
Pocket No.: 2; Query (leader) PDB : 2WTN; Ligand: FER; Similar sites found with APoc: 100
This union binding pocket(no: 2) in the query (biounit: 2wtn.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1XCL SAH 1.2766
2 2ZAT NAP 1.59363
3 5OWC AYZ 1.63934
4 3UMV FAD 1.99203
5 5K5M 68T 1.99203
6 2GLX NDP 1.99203
7 1IY8 NAD 2.39044
8 5D63 FUC GLA GLA 2.39044
9 5FEU NAP 2.39044
10 4NW6 2NS 2.39044
11 1WUR 8DG 2.72727
12 2PX6 DH9 2.78884
13 4G17 0VN 2.78884
14 2Q1S NAI 2.78884
15 2BOY BHO 2.78884
16 2E4U GLU 2.78884
17 3X0V FAD 2.78884
18 5HCY 60D 3.18725
19 5ZZO FLC 3.48259
20 2WET FAD 3.58566
21 2IV3 UDP 3.58566
22 1E6W NAD 3.58566
23 5A0U CHT 3.58566
24 2Q8M AMP 3.58566
25 1E3W NAD 3.58566
26 6G33 5ID 3.58566
27 2OQ2 A3P 3.58566
28 4LY9 S6P 3.58566
29 4LY9 1YY 3.58566
30 4RGQ 13P 3.58566
31 3UXM 0DN 3.79147
32 4LRZ ADP 3.79147
33 2QV7 ADP 3.98406
34 6EOP SER LEU ARG PHE LEU TYR GLU GLY 3.98406
35 4KQR VPP 3.98406
36 6FYV 3NG 3.98406
37 2UYT ADP 3.98406
38 2UYT LRH 3.98406
39 3W9K MYR 4.31655
40 3QVP FAD 4.38247
41 1OC2 NAD 4.78088
42 3AFN NAP 4.78088
43 1S8G DAO 4.95868
44 1A8R GTP 4.97738
45 6AC9 ANP 5.17928
46 5EPO NAP 5.17928
47 4KBA 1QM 5.17928
48 4CQM NAP 5.17928
49 1EJB INJ 5.35714
50 1GPE FAD 5.57769
51 3UG4 AHR 5.57769
52 5IE3 AMP 5.9761
53 5IE3 OXD 5.9761
54 2CNE DFJ 5.9761
55 4XDA RIB 5.9761
56 4XDA ADP 5.9761
57 1V7C HEY 5.9761
58 1O94 ADP 5.9761
59 6G5J EM8 6.06061
60 2ZYI STE 6.3745
61 1NVM NAD 6.3745
62 1KEW NAD 6.3745
63 1KEW TYD 6.3745
64 3A4V PYR 6.3745
65 3A4V NAD 6.3745
66 3RUV ANP 6.3745
67 1XG5 NAP 6.3745
68 3A7R LAQ 6.3745
69 2D0O ADP 6.4
70 5D6J ATP 6.75676
71 6DXS HJ7 6.77291
72 3UDZ ADP 7.17131
73 6FL8 ADP 7.17131
74 6FL8 TIY 7.17131
75 4QDC ASD 7.17131
76 3RHZ UDP 7.56972
77 1ZFJ IMP 7.56972
78 1D4O NAP 8.15217
79 6GIU L69 8.36653
80 2C94 TSF 8.75
81 1Q3Q ANP 8.76494
82 4OB6 S2T 9.16335
83 2FXV 5GP 9.27835
84 1LLF F23 9.56175
85 1Z6Z NAP 9.56175
86 4XF6 INS 10.757
87 4XF6 LIP 10.757
88 4XF6 ADP 10.757
89 1Q19 APC 11.5538
90 1X87 NAD 11.5538
91 1Y1P NMN AMP PO4 11.9522
92 6IKG MET ALA ALA 12.749
93 5MW8 ATP 14.741
94 1DJL NAP 14.9758
95 2RHW C0E 15.5378
96 2C29 NAP 15.5378
97 5Y1G AKB 16.7331
98 4MYD 164 17.9283
99 2BKL ZAH 21.1155
100 2BUC 008 22.3108
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