Receptor
PDB id Resolution Class Description Source Keywords
4MC3 1.5 Å EC: 4.2.3.- HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL KITASATOSPORA SETAE CYCLASE TERPENOID TERPENE ALPHA DOMAIN CLASS I HELIX BREADIPOL SURROGATE LYASE
Ref.: HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL REVEA TERPENE CYCLASE MECHANISM. CHEMBIOCHEM V. 15 213 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
28U A:401;
Valid;
none;
submit data
222.366 C15 H26 O CC(=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MC3 1.5 Å EC: 4.2.3.- HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL KITASATOSPORA SETAE CYCLASE TERPENOID TERPENE ALPHA DOMAIN CLASS I HELIX BREADIPOL SURROGATE LYASE
Ref.: HEDYCARYOL SYNTHASE IN COMPLEX WITH NEROLIDOL REVEA TERPENE CYCLASE MECHANISM. CHEMBIOCHEM V. 15 213 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4MC3 - 28U C15 H26 O CC(=CCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4MC3 - 28U C15 H26 O CC(=CCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4MC3 - 28U C15 H26 O CC(=CCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 28U; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 28U 1 1
2 FOH 0.466667 0.633333
3 FAR 0.444444 0.615385
4 GER 0.444444 0.615385
5 64Z 0.44186 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MC3; Ligand: 28U; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 4mc3.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KJU 6TO 0.01293 0.41699 2.02312
2 4M8E 29V 0.02422 0.40619 2.5974
3 1N46 PFA 0.03035 0.40535 2.71318
4 3BQD DAY 0.007476 0.43098 2.7451
5 4P6X HCY 0.01562 0.42821 2.7451
6 5FAL COA 0.01437 0.4511 2.90179
7 5FAL SKT 0.01437 0.4511 2.90179
8 2Q4V ACO 0.02403 0.41071 2.94118
9 4NB5 2JT 0.004294 0.4396 4.09357
10 4W4S B29 0.00003303 0.55409 4.33333
11 1N20 3AG 0.005174 0.44094 4.33526
12 5UV1 0FV 0.008056 0.41729 4.62428
13 3CV9 VDX 0.03336 0.40698 4.62428
14 3VVY ET 0.03573 0.40159 4.63918
15 3L9R L9Q 0.04842 0.40267 5.10204
16 3P5P A3C 0.01708 0.41079 6.06936
17 1RDT L79 0.01574 0.41261 8.09249
18 2HFP NSI 0.0225 0.40937 8.09249
19 1XIU REA 0.009529 0.42005 9.13043
20 3ANP DCC 0.02509 0.40689 9.80392
21 5GUE GGS 0.00007612 0.53322 14.8036
22 5IKH 6BW 0.00007557 0.55194 18.4971
23 4OKZ 3E9 0.0006847 0.48624 35.2601
24 3KB9 BTM 0.006044 0.428 36.9942
25 4KWD JF2 0.00009007 0.53572 38.2166
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