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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 19 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 14 families.
1 3BF8 - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 3OH 0.533333 0.619048
4 SIN 0.5 0.722222
5 98J 0.428571 0.608696
6 GUA 0.411765 0.65
7 0L1 0.411765 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BF8; Ligand: MLA; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 3bf8.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5RHN 8BR None
2 5SYN 71T 2.1645
3 1OPB RET 2.23881
4 5MLR NAP 2.35294
5 5MLR GRQ 2.35294
6 5DP2 NAP 2.35294
7 3EYA TDP 2.35294
8 6A56 LAT 2.43902
9 5H5A 6OU 2.5
10 5W10 CMP 2.5641
11 2ZMF CMP 2.6455
12 5MZY 8EZ 3.13725
13 4OCJ NDG 3.13725
14 1GT6 OLA 3.13725
15 6HH6 A3R 3.13725
16 4CQE CQE 3.13725
17 3LAD FAD 3.52941
18 2WGH DTP 3.52941
19 1VPV PLM 3.52941
20 4XXH T6P 3.52941
21 1MGP PLM 3.52941
22 2F59 INI 3.82166
23 1LZR NAG NAG NAG NAG 3.84615
24 5U8U FAD 3.92157
25 1HG4 LPP 3.94265
26 5MW8 ATP 4.31373
27 4NES UDP 4.31373
28 3IPQ 965 4.70588
29 3F3E LEU 4.70588
30 4L7I SAM 4.70588
31 3KFC 61X 4.74308
32 1RPJ ALL 5.09804
33 2X3J X3J 5.09804
34 6FKW PQQ 5.4902
35 2QO4 CHD 6.34921
36 5CXX FER 6.66667
37 5BQS 4VN 6.66667
38 1CT9 GLN 6.66667
39 2HU5 GLY PHE 7.05882
40 4D71 FUC GAL NAG A2G 7.05882
41 1WM1 PTB 7.45098
42 2HGS ADP 7.45098
43 3BEO UDP 7.45098
44 2PUL ACP 7.45098
45 6C28 WCA 7.52688
46 5CSD ACD 7.54717
47 1UWC FER 8.23529
48 4M37 SAH 9.01961
49 2ZSH GA3 10
50 3ZLR X0B 10.1266
51 4A34 FUL 10.2041
52 4C6H HE2 10.5882
53 3N1S 5GP 10.9244
54 2DQU CPD 11.1607
55 1Y7I SAL 11.194
56 3HNC TTP 12.549
57 2DYR PGV 12.766
58 5ZCO PGV 12.766
59 2F5Z FAD 12.9412
60 2FR6 CTN 16.4384
61 2IFB PLM 16.7939
62 3QM1 ZYC 16.9811
63 1Q0R AKT 18.0392
64 1XRO LEU 18.8235
65 3HSS MLA 32.549
66 2WUF KEM 35.2941
67 4UHF BUA 37.6471
68 1IUP ALQ 38.4314
69 4G9E C4L 38.8235
70 4LXH C1E 39.2157
Pocket No.: 2; Query (leader) PDB : 3BF8; Ligand: MLA; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 3bf8.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1T90 NAD 2.35294
2 5N6N SUC 3.13725
3 4V03 ADP 3.92157
4 5Z7B VNL 4.0404
5 5ENZ UDP 4.70588
6 2RAB FAD 5.09804
7 2X3J ATP 5.09804
8 2WKW W22 5.09804
9 1YNH SUO 5.09804
10 1GET NAP 5.4902
11 4POJ 2VP 5.62771
12 4OB6 S2T 6.45161
13 3JQQ A2P 6.66667
14 4KRI SAH 7.05882
15 1LBT T80 8.23529
16 1VPE ANP 9.01961
17 3KXC PLM 9.49367
18 4F5Z BEZ 9.80392
19 4KVL PLM 10.1961
20 6AP6 TLF 14.902
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