Receptor
PDB id Resolution Class Description Source Keywords
5ERM 2.3 Å EC: 4.2.3.43 CRYSTAL STRUCTURE OF CYCLIZATION DOMAIN OF PHOMOPSIS AMYGDAL FUSICOCCADIENE SYNTHASE COMPLEXED WITH MAGNESIUM IONS AND P PHOMOPSIS AMYGDALI DITERPENE CYCLASE TERPENOIDS LYASE
Ref.: STRUCTURE AND FUNCTION OF FUSICOCCADIENE SYNTHASE, HEXAMERIC BIFUNCTIONAL DITERPENE SYNTHASE. ACS CHEM.BIOL. V. 11 889 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:405;
B:702;
B:703;
A:404;
A:403;
B:701;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
CL B:705;
A:402;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
210 A:401;
B:704;
Valid;
Valid;
none;
none;
submit data
235.069 C3 H11 N O7 P2 C(CN)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ERM 2.3 Å EC: 4.2.3.43 CRYSTAL STRUCTURE OF CYCLIZATION DOMAIN OF PHOMOPSIS AMYGDAL FUSICOCCADIENE SYNTHASE COMPLEXED WITH MAGNESIUM IONS AND P PHOMOPSIS AMYGDALI DITERPENE CYCLASE TERPENOIDS LYASE
Ref.: STRUCTURE AND FUNCTION OF FUSICOCCADIENE SYNTHASE, HEXAMERIC BIFUNCTIONAL DITERPENE SYNTHASE. ACS CHEM.BIOL. V. 11 889 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 5ERM - 210 C3 H11 N O7 P2 C(CN)C(O)(....
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 5ERM - 210 C3 H11 N O7 P2 C(CN)C(O)(....
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 5ERM - 210 C3 H11 N O7 P2 C(CN)C(O)(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 210; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 210 1 1
2 212 0.615385 0.925
3 028 0.40625 0.617021
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ERM; Ligand: 210; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 5erm.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ALG DAO 0.008609 0.42782 None
2 2ALG HP6 0.008609 0.42782 None
3 2WW2 SWA 0.01456 0.40307 1.37741
4 1N20 3AG 0.0000373 0.42024 1.65289
5 3G4G D71 0.01807 0.40778 1.92837
6 2PT9 2MH 0.02851 0.41628 2.18069
7 1RQJ RIS 0.01247 0.42117 2.67559
8 3NC9 TR3 0.03378 0.41617 6.07029
9 4M56 GLO 0.01216 0.40354 6.88705
10 4FLP JQ1 0.01465 0.40104 7.56302
11 3KB9 BTM 0.0001841 0.43585 12.1212
12 3UKR CKH 0.01386 0.40323 16.5563
13 4OKZ 3E9 0.000004005 0.6013 16.8044
14 5DZ2 212 0.000001202 0.51451 16.8639
15 5GUE GGS 0.00005843 0.42825 18.429
16 4KWD JF2 0.00000003798 0.48676 37.2611
Pocket No.: 2; Query (leader) PDB : 5ERM; Ligand: 210; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 5erm.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GRF ADP 0.02417 0.4073 1.9774
2 4V24 GYR 0.03038 0.40331 2.20386
3 5X7Q GLC GLC GLC BGC 0.02739 0.40333 2.47934
4 5DV2 C5P 0.02668 0.40491 2.75482
5 4BQH 9VU 0.02467 0.40023 3.58127
6 1OQC FAD 0.01822 0.41882 4.8
7 5UV1 0FV 0.002833 0.4446 5.23416
8 2ZQ0 ACR 0.025 0.40535 5.23416
9 1XMY ROL 0.01499 0.40378 5.23416
10 2P1C GG3 0.04006 0.40027 5.23416
11 5V3Y 5V8 0.007403 0.42371 5.94406
12 4PNE SAH 0.01004 0.4286 6.29139
13 1JR8 FAD 0.03098 0.40275 8.54701
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