Receptor
PDB id Resolution Class Description Source Keywords
4EVQ 1.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF ABC TRANSPORTER FROM R. PALUSTRIS - SOL BINDING PROTEIN (RPA0668) IN COMPLEX WITH 4-HYDROXYBENZOATE RHODOPSEUDOMONAS PALUSTRIS STRUCTURAL GENOMICS PSI-BIOLOGY MIDWEST CENTER FOR STRUCTUGENOMICS MCSG ABC TRANSPORTER SOLUTE BINDING PROTEIN BEDERIVATIVES BINDING 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
ACT A:405;
B:403;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
EDO A:408;
B:405;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GOL A:407;
B:404;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PHB A:406;
B:402;
 Valid;
Valid;
 none;
none;
 submit data
138.121 C7 H6 O3 c1cc(...
SO4 A:401;
A:402;
A:403;
A:404;
B:401;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EVQ 1.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF ABC TRANSPORTER FROM R. PALUSTRIS - SOL BINDING PROTEIN (RPA0668) IN COMPLEX WITH 4-HYDROXYBENZOATE RHODOPSEUDOMONAS PALUSTRIS STRUCTURAL GENOMICS PSI-BIOLOGY MIDWEST CENTER FOR STRUCTUGENOMICS MCSG ABC TRANSPORTER SOLUTE BINDING PROTEIN BEDERIVATIVES BINDING TRANSPORT PROTEIN
Ref.: CHARACTERIZATION OF TRANSPORT PROTEINS FOR AROMATIC COMPOUNDS DERIVED FROM LIGNIN: BENZOATE DERIVATIVE PROTEINS. J.MOL.BIOL. V. 423 555 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4EVQ - PHB C7 H6 O3 c1cc(ccc1C....
2 4EVR - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4EVQ - PHB C7 H6 O3 c1cc(ccc1C....
2 4EVR - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4EVQ - PHB C7 H6 O3 c1cc(ccc1C....
2 4EVR - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHB; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PHB 1 1
2 AC6 0.592593 0.764706
3 DBE 0.555556 0.833333
4 MBO 0.482759 0.611111
5 ANN 0.451613 0.789474
6 HGB 0.451613 0.619048
7 HC4 0.441176 0.941176
8 BEZ 0.428571 0.625
9 HQE 0.409091 0.8125
10 4HP 0.40625 0.842105
11 EN1 0.4 0.761905
12 34D 0.4 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EVQ; Ligand: PHB; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4evq.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G3N X28 0.01826 0.40261 None
2 3W68 VIV 0.01974 0.40255 1.12782
3 3WMX THR 0.004328 0.41605 1.67598
4 2E4U GLU 0.001437 0.44056 1.86667
5 4XAQ 40F 0.001867 0.43526 2.13333
6 5IXJ THR 0.02154 0.41021 2.13333
7 5HV0 AKG 0.003053 0.43026 2.76498
8 1SG4 CO8 0.02749 0.40107 3.07692
9 1H8S AIC 0.009853 0.40589 3.1746
10 3W6C NAG NAG 0.03062 0.40122 3.27869
11 2A92 NAI 0.03709 0.40038 3.73832
12 4M8D 23J 0.01531 0.40108 4.18251
13 5FI3 NAP 0.01889 0.41311 4.20168
14 5X2N ALA 0.0003991 0.43077 4.88889
15 1OLM VTQ 0.01968 0.4084 5.33333
16 1N62 MCN 0.02791 0.41094 5.42169
17 3TWO NDP 0.03075 0.40775 5.45977
18 1R37 NAD 0.02885 0.40816 5.4755
19 4GKV NAD 0.02376 0.41253 5.65476
20 5FBK TCR 0.0016 0.42641 6.13333
21 1EWK GLU 0.001077 0.43362 7.2
22 3EW2 BTN 0.01021 0.40078 8.14815
23 4W6Z 8ID 0.02842 0.40953 10.1333
24 5U5G NAP 0.03153 0.40056 10.8475
25 1Z17 ILE 0.00004461 0.47967 32.5581
26 1PEA ACM 0.0002291 0.49016 33.6
27 1QO0 BMD 0.001933 0.4453 33.6
28 4F06 PHB 0.00000753 0.56509 42.8571
29 4EYG VNL 0.00001331 0.53872 46.1957
Pocket No.: 2; Query (leader) PDB : 4EVQ; Ligand: PHB; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4evq.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QF5 GDP 0.02787 0.41693 2.13333
2 4IV9 TSR 0.01395 0.40729 5.06667
3 1JL0 PUT 0.007885 0.4134 5.98802
4 1LN1 DLP 0.01917 0.41137 9.81308
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