Receptor
PDB id Resolution Class Description Source Keywords
3BF8 1.68 Å EC: 3.1.-.- 1.1 RESOLUTION STRUCTURE OF YBFF, A NEW ESTERASE FROM ESCHER COLI: A UNIQUE SUBSTRATE-BINDING CREVICE GENERATED BY DOMAIA RRANGEMENT ESCHERICHIA COLI ESTERASE THIOESTERASE YBFF HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF YBFF FROM ESCHERICHIA A UNIQUE SUBSTRATE-BINDING CREVICE GENERATED BY DOM ARRANGEMENT J.MOL.BIOL. V. 376 1426 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLA A:4892;
B:4892;
Valid;
Valid;
none;
none;
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104.061 C3 H4 O4 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BF8 1.68 Å EC: 3.1.-.- 1.1 RESOLUTION STRUCTURE OF YBFF, A NEW ESTERASE FROM ESCHER COLI: A UNIQUE SUBSTRATE-BINDING CREVICE GENERATED BY DOMAIA RRANGEMENT ESCHERICHIA COLI ESTERASE THIOESTERASE YBFF HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF YBFF FROM ESCHERICHIA A UNIQUE SUBSTRATE-BINDING CREVICE GENERATED BY DOM ARRANGEMENT J.MOL.BIOL. V. 376 1426 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3BF8 - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3BF8 - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3BF8 - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 98J 0.428571 0.608696
4 0L1 0.411765 0.619048
5 GUA 0.411765 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BF8; Ligand: MLA; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 3bf8.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OPB RET 0.01401 0.41379 2.23881
2 5DP2 NAP 0.0458 0.40238 2.35294
3 5W10 CMP 0.001784 0.45681 2.5641
4 2ZMF CMP 0.01491 0.41371 2.6455
5 5IXJ THR 0.04233 0.40941 2.7451
6 4OCJ NDG 0.02997 0.41535 3.13725
7 1GT6 OLA 0.01471 0.41274 3.13725
8 4CQE CQE 0.04387 0.40435 3.13725
9 3LAD FAD 0.0143 0.44355 3.52941
10 1VPV PLM 0.02601 0.41337 3.52941
11 1MGP PLM 0.04008 0.40242 3.52941
12 5U8U FAD 0.03126 0.43826 3.92157
13 5MW8 ATP 0.01586 0.41467 4.31373
14 4NES UDP 0.009615 0.41356 4.31373
15 2CSN CKI 0.03214 0.40133 4.31373
16 3IPQ 965 0.02529 0.41509 4.70588
17 3F3E LEU 0.04615 0.40252 4.70588
18 4L7I SAM 0.0284 0.40017 4.70588
19 3KFC 61X 0.03854 0.40187 4.74308
20 1RPJ ALL 0.009354 0.41313 5.09804
21 2WKW W22 0.02854 0.40118 5.09804
22 4MAE PQQ 0.01398 0.41856 5.4902
23 3MAX LLX 0.02242 0.40591 5.88235
24 2ZYI STE 0.03188 0.41234 6.27451
25 2QO4 CHD 0.02 0.41326 6.34921
26 1CT9 GLN 0.01871 0.40044 6.66667
27 2HU5 GLY PHE 0.01352 0.40926 7.05882
28 4D71 FUC GAL NAG A2G 0.02497 0.40203 7.05882
29 1WM1 PTB 0.005678 0.43005 7.45098
30 2HGS ADP 0.008776 0.43004 7.45098
31 2PUL ACP 0.01379 0.41083 7.45098
32 1UWC FER 0.0132 0.41283 8.23529
33 1LBT T80 0.02074 0.41146 8.23529
34 4M37 SAH 0.01871 0.40712 9.01961
35 2ZSH GA3 0.01968 0.40247 10
36 4A34 FUL 0.009771 0.40848 10.2041
37 4C6H HE2 0.01039 0.40436 10.5882
38 3N1S 5GP 0.006675 0.42489 10.9244
39 1Y7I SAL 0.002647 0.43883 11.194
40 3HNC TTP 0.01059 0.41482 12.549
41 2DYR PGV 0.0201 0.43194 12.766
42 2F5Z FAD 0.01901 0.43809 12.9412
43 2IFB PLM 0.0175 0.4151 16.7939
44 3QM1 ZYC 0.02034 0.40065 16.9811
45 1Q0R AKT 0.0118 0.41524 18.0392
46 1XRO LEU 0.04764 0.40361 18.8235
47 1IUP ALQ 0.0294 0.41248 38.4314
48 4G9E C4L 0.006052 0.43217 38.8235
49 4LXH C1E 0.01674 0.40737 39.2157
Pocket No.: 2; Query (leader) PDB : 3BF8; Ligand: MLA; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 3bf8.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4V03 ADP 0.02123 0.40133 3.92157
2 4OB6 S2T 0.02602 0.40029 6.45161
3 3JQQ A2P 0.03058 0.41579 6.66667
4 4KRI SAH 0.004726 0.44283 7.05882
5 5CSD ACD 0.03 0.417 7.54717
6 1VPE ANP 0.0244 0.40278 9.01961
7 3KXC PLM 0.02724 0.40929 9.49367
8 4F5Z BEZ 0.005101 0.41956 9.80392
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