Receptor
PDB id Resolution Class Description Source Keywords
4EYG 1.86 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF SOLUTE BINDING PROTEIN OF ABC TRANSPORT RHODOPSEUDOMONAS PALUSTRIS BISB5 IN COMPLEX WITH VANILLIC A RHODOPSEUDOMONAS PALUSTRIS PSI-BIOLOGY MCSG MIDWEST CENTER FOR STRUCTURAL GENOMICS TRANSPORTER LIGNIN DEGRADATION PRODUCT TRANSPORT PROTEIN
Ref.: CHARACTERIZATION OF TRANSPORT PROTEINS FOR AROMATIC COMPOUNDS DERIVED FROM LIGNIN: BENZOATE DERIVATIVE PROTEINS. J.MOL.BIOL. V. 423 555 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:402;
B:401;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IPA A:403;
B:403;
Invalid;
Invalid;
none;
none;
submit data
60.095 C3 H8 O CC(C)...
VNL A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
167.139 C8 H7 O4 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EYG 1.86 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF SOLUTE BINDING PROTEIN OF ABC TRANSPORT RHODOPSEUDOMONAS PALUSTRIS BISB5 IN COMPLEX WITH VANILLIC A RHODOPSEUDOMONAS PALUSTRIS PSI-BIOLOGY MCSG MIDWEST CENTER FOR STRUCTURAL GENOMICS TRANSPORTER LIGNIN DEGRADATION PRODUCT TRANSPORT PROTEIN
Ref.: CHARACTERIZATION OF TRANSPORT PROTEINS FOR AROMATIC COMPOUNDS DERIVED FROM LIGNIN: BENZOATE DERIVATIVE PROTEINS. J.MOL.BIOL. V. 423 555 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4EYG - VNL C8 H7 O4 COc1cc(ccc....
2 4EYK - DHB C7 H6 O4 c1cc(c(cc1....
3 4EY3 - PHB C7 H6 O3 c1cc(ccc1C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4EYG - VNL C8 H7 O4 COc1cc(ccc....
2 4EYK - DHB C7 H6 O4 c1cc(c(cc1....
3 4EY3 - PHB C7 H6 O3 c1cc(ccc1C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4EYG - VNL C8 H7 O4 COc1cc(ccc....
2 4EYK - DHB C7 H6 O4 c1cc(c(cc1....
3 4EY3 - PHB C7 H6 O3 c1cc(ccc1C....
4 4F06 - PHB C7 H6 O3 c1cc(ccc1C....
5 4EVS - PHB C7 H6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VNL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 VNL 1 1
2 VXX 0.595238 0.88
3 YTX 0.408163 0.814815
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EYG; Ligand: VNL; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 4eyg.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J7U NAP 0.04583 0.40165 1.73611
2 4J7U YTZ 0.04583 0.40165 1.73611
3 2R0D 4IP 0.005816 0.41934 2.01729
4 2R09 4IP 0.007133 0.41506 2.01729
5 4FC7 COA 0.02846 0.41243 2.16606
6 4N9I PCG 0.02766 0.4171 2.38095
7 4REP FAD 0.03315 0.40637 2.71739
8 3WQD PLP 999 0.003085 0.40134 2.71739
9 4CUB GAL NAG 0.01605 0.40865 2.73224
10 4PYW ACE THR THR ALA ILE NH2 0.01721 0.40321 2.98913
11 2YJP CYS 0.01878 0.40055 3.09278
12 4USI ATP 0.006015 0.42187 3.24675
13 4V15 PLP 0.006234 0.40892 3.80435
14 2J9D ADP 0.0163 0.40119 4.20168
15 2CZL TLA 0.01867 0.40006 4.41176
16 2ZL4 ALA ALA ALA ALA 0.0176 0.40375 7.14286
17 4BKS X6C 0.01832 0.40099 7.69231
18 4LCN GNG 0.009585 0.40033 8.12183
19 3ML1 MGD 0.04464 0.41848 9.62963
20 1NC4 DOF 0.01743 0.40217 11.6279
21 1Z17 ILE 0.0008049 0.4709 25.8721
22 1USI PHE 0.0007466 0.41722 34.3931
23 3IP5 ALA 0.001767 0.45381 36.5169
24 4EVQ PHB 0.00001331 0.53872 46.1957
Pocket No.: 2; Query (leader) PDB : 4EYG; Ligand: VNL; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 4eyg.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AF0 IMP 0.01493 0.40464 2.17391
2 1RL4 BRR 0.007958 0.41276 4.8913
3 2JFV FLC 0.01734 0.40491 5.84192
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