Receptor
PDB id Resolution Class Description Source Keywords
1JNQ 2.1 Å EC: 1.13.11.12 LIPOXYGENASE-3 (SOYBEAN) COMPLEX WITH EPIGALLOCATHECHIN (EGC) GLYCINE MAX METALLOPROTEIN FE(II) COMPLEX PURPLE LIPOXYGENASE CATECHIN INHIBITOR GREEN TEA OXIDOREDUCTASE
Ref.: INHIBITION OF LIPOXYGENASE BY (-)-EPIGALLOCATECHIN GALLATE: X-RAY ANALYSIS AT 2.1 A REVEALS DEGRADATION OF EGCG AND SHOWS SOYBEAN LOX-3 COMPLEX WITH EGC INSTEAD. INT.J.MOL.MED. V. 12 415 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EGT A:871;
Valid;
none;
submit data
306.267 C15 H14 O7 c1c(c...
FE2 A:858;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JNQ 2.1 Å EC: 1.13.11.12 LIPOXYGENASE-3 (SOYBEAN) COMPLEX WITH EPIGALLOCATHECHIN (EGC) GLYCINE MAX METALLOPROTEIN FE(II) COMPLEX PURPLE LIPOXYGENASE CATECHIN INHIBITOR GREEN TEA OXIDOREDUCTASE
Ref.: INHIBITION OF LIPOXYGENASE BY (-)-EPIGALLOCATECHIN GALLATE: X-RAY ANALYSIS AT 2.1 A REVEALS DEGRADATION OF EGCG AND SHOWS SOYBEAN LOX-3 COMPLEX WITH EGC INSTEAD. INT.J.MOL.MED. V. 12 415 2003
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N8Q - DHB C7 H6 O4 c1cc(c(cc1....
2 1JNQ - EGT C15 H14 O7 c1c(cc(c(c....
3 1HU9 - 4HM C7 H8 O4 COc1cc(ccc....
4 1NO3 - 4NC C6 H5 N O4 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N8Q - DHB C7 H6 O4 c1cc(c(cc1....
2 1JNQ - EGT C15 H14 O7 c1c(cc(c(c....
3 1HU9 - 4HM C7 H8 O4 COc1cc(ccc....
4 1NO3 - 4NC C6 H5 N O4 c1cc(c(cc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1N8Q - DHB C7 H6 O4 c1cc(c(cc1....
2 1JNQ - EGT C15 H14 O7 c1c(cc(c(c....
3 1HU9 - 4HM C7 H8 O4 COc1cc(ccc....
4 1NO3 - 4NC C6 H5 N O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EGT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 EGT 1 1
2 KXN 0.644068 1
3 28E 0.644068 1
4 KDH 0.5 0.882353
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JNQ; Ligand: EGT; Similar sites found: 21
This union binding pocket(no: 1) in the query (biounit: 1jnq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JKV 1KS 0.01248 0.40078 1.68421
2 3LN0 52B 0.01774 0.41011 1.70358
3 4C3Y ANB 0.0127 0.42329 2.07547
4 4C3Y FAD 0.01277 0.41885 2.07547
5 5LGA 6VH 0.008781 0.41946 2.33333
6 4TX6 38B 0.01101 0.40008 2.90323
7 4JGT PYR 0.01826 0.40873 4.01338
8 2XMY CDK 0.01935 0.42352 4.69799
9 1RZM E4P 0.01578 0.41123 5.02959
10 5CSD ACD 0.02711 0.40033 5.03145
11 5L2J 70E 0.033 0.41357 9.18367
12 5L2J 6UL 0.0313 0.41357 9.18367
13 3VRV YSD 0.03456 0.40197 9.9631
14 5ODQ FAD 0.02762 0.40351 10
15 3HUJ AGH 0.03191 0.40445 12.4402
16 2GJ5 VD3 0.01715 0.40787 14.1975
17 4ZOM 4Q3 0.009425 0.42125 14.6667
18 5IR4 ZPE 0.000003634 0.58863 32.5581
19 1LOX RS7 0.00000001572 0.6363 34.8943
20 4QWT ACD 0.0000008267 0.59169 36.0632
21 3RDE OYP 0.000001165 0.57766 39.4415
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