Receptor
PDB id Resolution Class Description Source Keywords
5HSS 2.5 Å EC: 4.2.1.127 LINALOOL DEHYDRATASE/ISOMERASE: LDI WITH MONOTERPENE SUBSTRA CASTELLANIELLA DEFRAGRANS LINALOOL DEHYDRATASE/ISOMERASE ALPHA6 ALPHA6 BARREL FOLD MGERANIOL LYASE
Ref.: X-RAY STRUCTURE OF LINALOOL DEHYDRATASE/ISOMERASE F CASTELLANIELLA DEFRAGRANS REVEALS ENZYMATIC ALKENE SYNTHESIS. FEBS LETT. V. 590 1375 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
64Z A:402;
E:402;
D:403;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
154.249 C10 H18 O CC(=C...
PG0 B:401;
D:402;
D:401;
A:401;
E:401;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
120.147 C5 H12 O3 COCCO...
650 B:402;
C:401;
Valid;
Valid;
none;
none;
submit data
138.25 C10 H18 C/C=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HSS 2.5 Å EC: 4.2.1.127 LINALOOL DEHYDRATASE/ISOMERASE: LDI WITH MONOTERPENE SUBSTRA CASTELLANIELLA DEFRAGRANS LINALOOL DEHYDRATASE/ISOMERASE ALPHA6 ALPHA6 BARREL FOLD MGERANIOL LYASE
Ref.: X-RAY STRUCTURE OF LINALOOL DEHYDRATASE/ISOMERASE F CASTELLANIELLA DEFRAGRANS REVEALS ENZYMATIC ALKENE SYNTHESIS. FEBS LETT. V. 590 1375 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5HSS - 650 C10 H18 C/C=C(C)/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 64Z; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 64Z 1 1
2 FOH 0.862069 0.956522
3 SQL 0.5625 0.625
4 GER 0.514286 0.652174
5 FAR 0.514286 0.652174
6 58X 0.472222 0.68
7 28U 0.44186 0.6
Ligand no: 2; Ligand: 650; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 650 1 1
2 GER 0.785714 0.8125
3 FAR 0.785714 0.8125
4 SQL 0.516129 0.764706
5 CTV 0.484848 0.8125
6 58X 0.470588 0.65
7 0VT 0.448276 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HSS; Ligand: 64Z; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hss.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5HSS; Ligand: 650; Similar sites found: 20
This union binding pocket(no: 2) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FGL XYS XYS XYS 0.004184 0.42626 1.41243
2 4FHD EEM 0.02363 0.41323 1.63043
3 4FHD 0TT 0.02363 0.41323 1.63043
4 5KGS 6SR 0.02441 0.42426 2.15633
5 2D24 XYS XYS XYS XYS XYS 0.01761 0.40906 2.15633
6 1FH8 XYP XIF 0.002778 0.42953 2.24359
7 1B3X XYP XYP XYP 0.01051 0.40691 2.31788
8 3EMZ HXH 0.002748 0.42394 2.41692
9 5D4Y BXP 0.004629 0.41362 2.53521
10 1UR1 XYS XYP AHR 0.006045 0.43725 2.96496
11 2C1X UDP 0.04955 0.40136 2.96496
12 4H6Q TFB 0.01826 0.41406 3.52564
13 2YOO K2B 0.009341 0.41771 4.04313
14 1QFT HSM 0.01045 0.41138 4.57143
15 1SG4 CO8 0.03299 0.40078 5
16 5D3U TRP 0.01221 0.40346 5.66038
17 1UMP SQA 0.01639 0.4151 7.27763
18 1V0L XIF XYP 0.003918 0.41685 7.98722
19 1W07 FAD 0.02978 0.41324 10.7817
20 3VRV YSD 0.04632 0.41139 23.2472
Pocket No.: 3; Query (leader) PDB : 5HSS; Ligand: 650; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5HSS; Ligand: 64Z; Similar sites found: 24
This union binding pocket(no: 4) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LRI CLR 0.01663 0.41187 None
2 2FGL XYS XYS XYS 0.01225 0.40368 1.41243
3 4B7X NAP 0.03801 0.40236 1.4881
4 2ZQ0 ACR 0.01934 0.40372 1.61725
5 4FHD EEM 0.02163 0.41524 1.63043
6 4FHD 0TT 0.02163 0.41524 1.63043
7 4ZW9 BGC 0.01764 0.40213 1.88679
8 4ZW9 GLC 0.01764 0.40213 1.88679
9 2P3C 3TL 0.04483 0.40465 2.0202
10 1O5R FR9 0.03622 0.40347 2.52809
11 5D4Y BXP 0.00827 0.4017 2.53521
12 2V58 LZJ 0.03541 0.41463 2.69542
13 2A1L PCW 0.04543 0.40871 2.96296
14 3QP8 HL0 0.01896 0.40057 3.80435
15 3KN5 ANP 0.01277 0.4071 4
16 2YOO K2B 0.01867 0.40275 4.04313
17 5GG9 8GT 0.01556 0.40288 4.38596
18 1XON PIL 0.02277 0.41042 4.58221
19 4MV1 ADP 0.03506 0.40421 5.39084
20 3MWS 017 0.0361 0.40354 6.06061
21 1WUB OTP 0.04572 0.40772 7.30337
22 5X1M DHB 0.03716 0.40174 8.08625
23 4D42 W0I 0.03065 0.42352 9.16442
24 4D42 NAP 0.03065 0.42352 9.16442
Pocket No.: 5; Query (leader) PDB : 5HSS; Ligand: 64Z; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5hss.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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