Receptor
PDB id Resolution Class Description Source Keywords
2AIB 1.1 Å NON-ENZYME: OTHER BETA-CINNAMOMIN IN COMPLEX WITH ERGOSTEROL PHYTOPHTHORA CINNAMOMI ELICITIN STEROL CARRIER PROTEIN PHYTOPHTHORA PHYTOPATHOGE
Ref.: CRYSTAL STRUCTURES OF THE FREE AND STEROL-BOUND FOR BETA-CINNAMOMIN BIOCHIM.BIOPHYS.ACTA V.1764 110 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ERG A:475;
B:476;
Valid;
Valid;
none;
none;
submit data
396.648 C28 H44 O CC(C)...
GOL B:478;
B:479;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MES A:477;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AIB 1.1 Å NON-ENZYME: OTHER BETA-CINNAMOMIN IN COMPLEX WITH ERGOSTEROL PHYTOPHTHORA CINNAMOMI ELICITIN STEROL CARRIER PROTEIN PHYTOPHTHORA PHYTOPATHOGE
Ref.: CRYSTAL STRUCTURES OF THE FREE AND STEROL-BOUND FOR BETA-CINNAMOMIN BIOCHIM.BIOPHYS.ACTA V.1764 110 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2AIB - ERG C28 H44 O CC(C)[C@@H....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 1BXM - ERG C28 H44 O CC(C)[C@@H....
2 1LRI - CLR C27 H46 O CC(C)CCC[C....
3 2AIB - ERG C28 H44 O CC(C)[C@@H....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 1BXM - ERG C28 H44 O CC(C)[C@@H....
2 1LRI - CLR C27 H46 O CC(C)CCC[C....
3 2AIB - ERG C28 H44 O CC(C)[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ERG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ERG 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ERG; Similar ligands found: 23
No: Ligand Similarity coefficient
1 CLR 0.9665
2 HCR 0.9612
3 K2B 0.9450
4 HC3 0.9450
5 5JK 0.9394
6 HCD 0.9356
7 HC9 0.9308
8 0T9 0.9305
9 D7S 0.9213
10 DL7 0.9134
11 DL4 0.9132
12 L39 0.9119
13 HC2 0.9119
14 2DC 0.9117
15 TH2 0.8976
16 98H 0.8916
17 LAN 0.8887
18 38O 0.8836
19 C3S 0.8750
20 4D8 0.8672
21 J60 0.8592
22 HE7 0.8566
23 82R 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AIB; Ligand: ERG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2aib.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AIB; Ligand: ERG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2aib.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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