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 1256 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 1068 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 922 families.
1 2WTN - FER C10 H10 O4 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FER; Similar ligands found: 17
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 H7Y 0.627907 0.76
6 EUG 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WTN; Ligand: FER; Similar sites found: 69
This union binding pocket(no: 1) in the query (biounit: 2wtn.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5K13 6Q7 0.006112 0.43052 1.62602
2 3EQ9 X97 0.009569 0.41719 1.99203
3 3FRH SAH 0.0154 0.41356 2.39044
4 1LBT T80 0.00007592 0.52349 2.78884
5 1XAP TTB 0.002783 0.44574 2.78884
6 5E7V M7E 0.007919 0.43546 2.78884
7 2LBD REA 0.006705 0.43344 2.78884
8 4DM8 REA 0.01695 0.4099 2.78884
9 2E2R 2OH 0.03697 0.40621 2.86885
10 1FCZ 156 0.003215 0.448 2.97872
11 1EB9 HBA 0.006398 0.41734 3.18725
12 3ZJ0 ACO 0.02016 0.40907 3.39806
13 1DKF BMS 0.006243 0.43178 3.43348
14 1JT2 FER 0.000008255 0.45008 3.58566
15 1AJS PLA 0.02291 0.40478 3.58566
16 3LE7 ADE 0.01541 0.40033 3.58566
17 1GT6 OLA 0.004839 0.42555 3.98406
18 4P6X HCY 0.01266 0.41295 3.98406
19 3KFC 61X 0.008124 0.43619 4.38247
20 1UWC FER 0.004353 0.42542 4.38247
21 3KMZ EQO 0.01216 0.42315 4.51128
22 3KMR EQN 0.001027 0.40242 4.51128
23 3D9F FAD 0.03459 0.42133 4.78088
24 3D9F N6C 0.03459 0.42133 4.78088
25 1YYE 196 0.009396 0.41151 4.78088
26 1SR7 MOF 0.02887 0.40866 4.78088
27 3FS1 MYR 0.00304 0.43765 4.78261
28 1U3R 338 0.01132 0.41166 4.97925
29 4J26 EST 0.008621 0.41107 5
30 3OLL EST 0.01149 0.40934 5
31 4J24 EST 0.009547 0.40893 5
32 4MG7 27H 0.009221 0.41606 5.17928
33 5DX3 EST 0.008618 0.41108 5.17928
34 4TUZ 36J 0.01045 0.40702 5.17928
35 5HYR EST 0.01299 0.40465 5.17928
36 5DXE EST 0.01331 0.40412 5.17928
37 5DXG EST 0.01217 0.40381 5.17928
38 3UUD EST 0.01478 0.4019 5.17928
39 1V47 ADX 0.02248 0.40044 5.17928
40 5ICK FEZ 0.01464 0.40801 5.24017
41 1EYQ NAR 0.005646 0.41488 5.40541
42 2WKW W22 0.0009481 0.45995 5.57769
43 5IBE 69M 0.02417 0.41809 5.57769
44 2VVT DGL 0.0119 0.40429 5.57769
45 5L7G 6QE 0.02196 0.40419 5.57769
46 1M13 HYF 0.01388 0.42532 5.6962
47 5CXX FER 0.000001254 0.59615 5.9761
48 3RGA ILD 0.02639 0.40164 5.9761
49 2D81 RB3 0.01454 0.40007 5.9761
50 1IUP ALQ 0.001198 0.47922 6.3745
51 1Q0R AKT 0.01447 0.41004 6.3745
52 4S15 4D8 0.02322 0.40139 8.36653
53 5AOA PPI 0.0003937 0.47409 8.76494
54 1A8S PPI 0.00000124 0.51658 9.96016
55 1WM1 PTB 0.0009634 0.45961 9.96016
56 5YAS FAC 0.009258 0.40719 10.3586
57 5IXK 6EW 0.01288 0.41257 10.5263
58 5SYN 71T 0.001471 0.45532 10.8225
59 4JUI EGR 0.001243 0.42949 11.5538
60 4UHF BUA 0.01686 0.40116 11.5538
61 1Y7I SAL 0.00005554 0.50035 11.5672
62 2RHW C0E 0.002012 0.46615 15.5378
63 5JIB OIA 0.00007374 0.45022 22.7092
64 1XRO LEU 0.001763 0.47582 23.9044
65 4LXH C1E 0.004894 0.42963 24.3028
66 2HU5 GLY PHE 0.0007735 0.46424 31.0757
67 2OCI TYC 0.00028 0.48771 31.4741
68 1A8U BEZ 0.0002292 0.44887 33.935
69 3PE6 ZYH 0.00428 0.44172 35.4582
Pocket No.: 2; Query (leader) PDB : 2WTN; Ligand: FER; 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: 2wtn.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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