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 1256 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 42 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 34 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
Ligand no: 1; Ligand: ERG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ERG 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AIB; Ligand: ERG; 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: 2aib.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2AIB; Ligand: ERG; Similar sites found: 30
This union binding pocket(no: 2) in the query (biounit: 2aib.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N9L FMN 0.00212 0.43329 None
2 5J32 IPM 0.01582 0.42027 None
3 2PR5 FMN 0.005089 0.41639 None
4 4DA5 0H7 0.02206 0.41317 None
5 4EES FMN 0.007544 0.40552 None
6 3KYQ DPV 0.0356 0.40167 None
7 5AIP 4HP 0.03906 0.40141 None
8 4R38 RBF 0.002647 0.42534 2.04082
9 2CFC KPC 0.03217 0.40573 2.04082
10 2WKQ FMN 0.006788 0.41082 3.06122
11 3KP6 SAL 0.009047 0.43602 4.08163
12 5AHS COA 0.01421 0.40649 4.08163
13 2Z6C FMN 0.002421 0.43072 5.10204
14 5VRH PLM 0.04507 0.41107 5.10204
15 3T50 FMN 0.001536 0.4395 6.12245
16 4J6C STR 0.03525 0.4019 6.12245
17 3P9T TCL 0.02618 0.4008 6.12245
18 3DTU DXC 0.004172 0.44819 7.14286
19 4ZXA H8N 0.01172 0.42256 7.14286
20 3WFD AXO 0.003497 0.41836 8.16327
21 3P7N FMN 0.008508 0.40646 8.16327
22 4UY1 TJM 0.02453 0.40223 8.16327
23 5ICK FEZ 0.007245 0.40956 9.18367
24 2Z6D FMN 0.002056 0.43388 11.2245
25 2HFU MEV 0.02186 0.4151 11.2245
26 4RW3 TDA 0.001991 0.40741 12.2449
27 4WUJ FMN 0.004995 0.41675 13.2653
28 5CKS GAL 0.0278 0.40303 13.2653
29 1AUA BOG 0.02291 0.41181 15.3061
30 1ZOY UQ1 0.01934 0.41328 20.4082
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