Receptor
PDB id Resolution Class Description Source Keywords
2XEM 2.1 Å NON-ENZYME: OTHER INDUCED-FIT AND ALLOSTERIC EFFECTS UPON POLYENE BINDING REVEALED BY CRYSTAL STRUCTURES OF THE DYNEMICIN T HIOESTERASE MICROMONOSPORA CHERSINA BIOSYNTHETIC PROTEIN POLYKETIDE BIOSYNTHESIS ENEDIYNE ANTIAGENT THIOESTERASE
Ref.: INDUCED-FIT UPON LIGAND BINDING REVEALED BY CRYSTAL STRUCTURES OF THE HOT-DOG FOLD THIOESTERASE IN DYNE BIOSYNTHESIS. J.MOL.BIOL. V. 404 291 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SSV B:1145;
Valid;
none;
submit data
214.303 C15 H18 O CC=CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XEM 2.1 Å NON-ENZYME: OTHER INDUCED-FIT AND ALLOSTERIC EFFECTS UPON POLYENE BINDING REVEALED BY CRYSTAL STRUCTURES OF THE DYNEMICIN T HIOESTERASE MICROMONOSPORA CHERSINA BIOSYNTHETIC PROTEIN POLYKETIDE BIOSYNTHESIS ENEDIYNE ANTIAGENT THIOESTERASE
Ref.: INDUCED-FIT UPON LIGAND BINDING REVEALED BY CRYSTAL STRUCTURES OF THE HOT-DOG FOLD THIOESTERASE IN DYNE BIOSYNTHESIS. J.MOL.BIOL. V. 404 291 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 2XEM - SSV C15 H18 O CC=CC=CC=C....
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 2XEM - SSV C15 H18 O CC=CC=CC=C....
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 2XEM - SSV C15 H18 O CC=CC=CC=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SSV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SSV 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XEM; Ligand: SSV; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 2xem.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SR7 MOF 0.01208 0.42421 None
2 2XK9 XK9 0.01626 0.42104 2
3 2JFZ 003 0.01509 0.44131 2.66667
4 2JFZ DGL 0.01693 0.43861 2.66667
5 4Q0K GA3 0.009184 0.40758 2.66667
6 1D4D FAD 0.04599 0.4057 2.66667
7 5A5W GUO 0.006022 0.4486 3.33333
8 4C2V YJA 0.01128 0.42449 3.33333
9 4QWT ACD 0.02304 0.40359 3.33333
10 5HCY 60D 0.004708 0.45617 4
11 4M8E 29V 0.005783 0.42879 4
12 4POJ 2VP 0.006346 0.42846 4
13 1FBY REA 0.01789 0.40619 4
14 4I3V NAD 0.03152 0.40176 4
15 5UI2 EQ3 0.01499 0.42175 4.66667
16 2Q7V FAD 0.03713 0.40901 4.66667
17 2GJ5 VD3 0.03777 0.40407 4.66667
18 1QF9 C5P 0.03641 0.40392 4.66667
19 3ALN ANP 0.0159 0.40387 4.66667
20 1PZL MYR 0.01521 0.40118 4.66667
21 3TDC 0EU 0.01017 0.46018 5.33333
22 4WAS NAP 0.03434 0.40624 5.33333
23 4WAS COO 0.03843 0.40368 5.33333
24 1FDQ HXA 0.01767 0.40794 5.34351
25 3SP6 IL2 0.005011 0.42638 6
26 3KDU NKS 0.02235 0.42486 6
27 1K7L 544 0.01123 0.41921 6
28 3ET1 ET1 0.009373 0.41131 6
29 2P54 735 0.01647 0.4109 6
30 3SAO NKN 0.006977 0.41325 6.66667
31 4N1T 2GD 0.02175 0.41232 6.66667
32 3QP8 HL0 0.008881 0.41041 6.66667
33 4N14 WR7 0.007148 0.40117 6.66667
34 4O4K 2PK 0.02336 0.40044 6.66667
35 3RUG DB6 0.01819 0.42882 7.07071
36 1FM9 570 0.01195 0.42322 7.33333
37 3G9E RO7 0.01971 0.41564 7.33333
38 1E8G FCR 0.0324 0.41215 7.33333
39 1E8G FAD 0.03362 0.41215 7.33333
40 4JDR FAD 0.03601 0.40972 7.33333
41 3FUR Z12 0.04621 0.40639 7.33333
42 2ZPT A3P 0.04744 0.41087 8
43 3ET3 ET1 0.01144 0.41085 8
44 5IR4 ZPE 0.03961 0.40752 8
45 2E9L OLA 0.03592 0.40617 8
46 2E9L PLM 0.03444 0.40617 8
47 2E9L BGC 0.03592 0.40617 8
48 1YUC EPH 0.02603 0.40226 8
49 3E7O 35F 0.00693 0.4352 9.33333
50 1KNR FAD 0.04015 0.40634 9.33333
51 1R37 NAD 0.02424 0.41208 10.6667
52 4MFL MFK 0.02845 0.41051 11.3333
53 4CQE CQE 0.002345 0.44619 14
54 4XV1 904 0.008498 0.43319 14.6667
55 3V49 PK0 0.009188 0.42207 16
56 1H82 GZZ 0.03122 0.42597 16.6667
57 1ZIN AP5 0.03807 0.40578 17.3333
58 3U7S 017 0.02436 0.40098 18.1818
59 4PVV HO4 0.0336 0.40863 18.6667
60 3FAL LO2 0.02071 0.41226 26
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