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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 209 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 175 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 149 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 34D 0.4 0.842105
12 EN1 0.4 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4EVQ; Ligand: PHB; Similar sites found with APoc: 73
This union binding pocket(no: 1) in the query (biounit: 4evq.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3NBC LAT None
2 5G3N X28 None
3 3W68 VIV 1.12782
4 5VKT NAP 1.38122
5 1Q0H NDP 1.6
6 3LL5 ATP 1.60643
7 3WMX THR 1.67598
8 2B5W NAP 1.68067
9 3AJ4 SEP 1.78571
10 2CVQ NDP 1.83486
11 2E4U GLU 1.86667
12 4DPL NAP 1.94986
13 3WLE NAD 2.05279
14 4XAQ 40F 2.13333
15 4CDN FAD 2.13333
16 2ZRU FMN 2.17391
17 1OFZ FUC 2.24359
18 5YLF BGC 2.39521
19 1GQ2 NAP 2.4
20 4ZRN NAD 2.5641
21 5GUD NDP 2.66667
22 5GUD 2IT 2.66667
23 5HV0 AKG 2.76498
24 1M5W DXP 2.88066
25 1SG4 CO8 3.07692
26 2J0W ASP 3.11804
27 1H8S AIC 3.1746
28 4XAR 40F 3.2
29 5UCD NAP 3.2
30 1K7T NAG GAL 3.22581
31 3W6C NAG NAG 3.27869
32 5OCM NAP 3.46667
33 4R5M 4NO 3.73333
34 4R5M NAP 3.73333
35 2A92 NAI 3.73832
36 1U7T TDT 3.83142
37 1E3W NAD 3.83142
38 4M8D 23J 4.18251
39 5FI3 NAP 4.20168
40 1EQ2 NAP 4.51613
41 1C1X NAD 4.78873
42 5X2N ALA 4.88889
43 1WP4 NDP 5.19031
44 2CVZ NDP 5.19031
45 1T3Q MCN 5.33333
46 1OLM VTQ 5.33333
47 1N62 MCN 5.42169
48 3TWO NDP 5.45977
49 1R37 NAD 5.4755
50 4OOE NDP 5.6
51 4OOE FOM 5.6
52 4GKV NAD 5.65476
53 1SC3 MLI 5.68182
54 1LLU NAD 5.84795
55 5TQZ GLC 6
56 5FBK TCR 6.13333
57 6AM8 PLT 6.56566
58 6AMI TRP 6.56566
59 6CUZ FEV 6.70103
60 1EWK GLU 7.2
61 5ZZ6 NAD 7.21154
62 3DZ6 PUT 7.49064
63 3EW2 BTN 8.14815
64 2UVO NAG 8.77193
65 5WHU SIA GAL GLC 9.39597
66 4W6Z 8ID 10.1333
67 5U5G NAP 10.8475
68 6CI9 F3V 11.1969
69 1Z17 ILE 32.5581
70 1PEA ACM 33.6
71 1QO0 BMD 33.6
72 4F06 PHB 42.8571
73 4EYG VNL 46.1957
Pocket No.: 2; Query (leader) PDB : 4EVQ; Ligand: PHB; Similar sites found with APoc: 20
This union binding pocket(no: 2) in the query (biounit: 4evq.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2IVD FAD 1.6
2 3HDY GDU 1.86667
3 3HDY FAD 1.86667
4 1QF5 RPL 2.13333
5 1QF5 GDP 2.13333
6 4EI7 GDP 2.13333
7 5NUF NAD 2.40964
8 5NUE NAD 2.40964
9 3C3D FO1 2.57235
10 5X9D 80F 2.63158
11 2R42 FPS 2.93333
12 5XWV 8H6 2.93333
13 2WPB ZZI 2.96053
14 1V1A KDG 4.53074
15 4IV9 TSR 5.06667
16 5DNU KKN 6.90909
17 3VPD CIT 7.47331
18 4AML GYU 8.77193
19 1LN1 DLP 9.81308
20 5X80 SAL 23.125
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