Receptor
PDB id Resolution Class Description Source Keywords
5FXD 1.7 Å EC: 1.1.3.38 CRYSTAL STRUCTURE OF EUGENOL OXIDASE IN COMPLEX WITH ISOEUGE RHODOCOCCUS JOSTII RHA1 OXIDOREDUCTASE BIOCATALYSIS SELECTIVE OXIDATION KINETIC RESOLUTION OXIDASES EUGENOL
Ref.: BIOCATALYTIC PROPERTIES AND STRUCTURAL ANALYSIS OF OXIDASE FROM RHODOCOCCUS JOSTII RHA1: A VERSATILE O BIOCATALYST. CHEMBIOCHEM V. 17 1359 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H7Y A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
164.201 C10 H12 O2 C/C=C...
GOL A:1527;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
FAD A:600;
B:600;
Invalid;
Invalid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FXD 1.7 Å EC: 1.1.3.38 CRYSTAL STRUCTURE OF EUGENOL OXIDASE IN COMPLEX WITH ISOEUGE RHODOCOCCUS JOSTII RHA1 OXIDOREDUCTASE BIOCATALYSIS SELECTIVE OXIDATION KINETIC RESOLUTION OXIDASES EUGENOL
Ref.: BIOCATALYTIC PROPERTIES AND STRUCTURAL ANALYSIS OF OXIDASE FROM RHODOCOCCUS JOSTII RHA1: A VERSATILE O BIOCATALYST. CHEMBIOCHEM V. 17 1359 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FXF - BEZ C7 H6 O2 c1ccc(cc1)....
2 5FXD - H7Y C10 H12 O2 C/C=C/c1cc....
3 5FXE - CIY C10 H10 O3 COc1cc(ccc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FXF - BEZ C7 H6 O2 c1ccc(cc1)....
2 5FXD - H7Y C10 H12 O2 C/C=C/c1cc....
3 5FXE - CIY C10 H10 O3 COc1cc(ccc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E8G Kd = 1.8 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1QLU Kd = 22 uM EUG C10 H12 O2 C/C=C/c1cc....
3 1QLT Kd = 4.6 mM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 5FXF - BEZ C7 H6 O2 c1ccc(cc1)....
5 5FXD - H7Y C10 H12 O2 C/C=C/c1cc....
6 5FXE - CIY C10 H10 O3 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H7Y; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 EUG 1 1
2 H7Y 1 1
3 N7I 0.682927 0.703704
4 CIY 0.658537 0.863636
5 FER 0.627907 0.76
6 C9M 0.613636 0.740741
7 4M4 0.575 0.904762
8 V55 0.575 0.818182
9 ZYC 0.529412 0.689655
10 CUR 0.5 0.689655
11 3Z7 0.404762 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FXD; Ligand: H7Y; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 5fxd.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VFT SOR 0.006304 0.41752 1.4218
2 4OPC PGT 0.02101 0.44242 1.54525
3 2PYW ADP 0.01019 0.4017 1.66667
4 4D4U FUC 0.003773 0.44511 1.90476
5 4D4U FUC GAL NDG FUC 0.0136 0.40156 1.90476
6 1ZB6 GST 0.008342 0.41794 1.9544
7 1ZB6 DIN 0.007809 0.41794 1.9544
8 5EOB 5QQ 0.004971 0.45025 2.50784
9 2GU8 796 0.02107 0.41946 2.67062
10 4YZC STU 0.009887 0.42269 2.96296
11 1EPB REA 0.007842 0.40102 3.04878
12 4L80 OXL 0.01524 0.40232 3.16092
13 5A5W GUO 0.02956 0.40244 3.55731
14 1ODM ASV 0.006255 0.41804 3.62538
15 5DG2 GAL GLC 0.00006459 0.5475 3.7037
16 3NX2 FER 0.008841 0.40491 4.16667
17 2GJ5 VD3 0.02848 0.40039 4.32099
18 2XMY CDK 0.01094 0.4394 4.36242
19 1ERB ETR 0.01198 0.40785 4.37158
20 1ZHX HC3 0.007406 0.41616 4.56621
21 2Z6C FMN 0.003902 0.4035 4.65116
22 2JG1 TA6 0.01024 0.40746 4.84848
23 2D6M LBT 0.0002336 0.51877 5.03145
24 4IMO PWZ 0.01569 0.40824 5.11364
25 3KJM 245 0.005683 0.41529 5.23256
26 2YMZ LAT 0.0001544 0.50975 5.38462
27 3WV6 GAL BGC 0.0002917 0.50947 5.40541
28 3WV6 GAL GLC 0.0003556 0.49963 5.40541
29 1FEC FAD 0.04034 0.40152 5.91837
30 3MTX PGT 0.01837 0.40418 5.96026
31 4OCT AKG 0.006587 0.41661 6.30631
32 5FQK 6NT 0.01995 0.40448 6.3197
33 5H9Q TD2 0.00001656 0.58022 6.45161
34 3VV1 GAL FUC 0.0004508 0.50425 6.875
35 1A78 TDG 0.0005414 0.49502 7.46269
36 3OYW TDG 0.01483 0.40835 7.46269
37 4JWK CTN 0.02195 0.4024 8.29016
38 1FDQ HXA 0.00495 0.42722 8.39695
39 4R38 RBF 0.004162 0.4193 8.57143
40 5IXH OTP 0.03327 0.40167 8.69565
41 1NZY BCA 0.01009 0.41271 8.92193
42 1W6P NDG GAL 0.004647 0.44067 8.95522
43 4HIA FMN 0.004282 0.43793 9.09091
44 4MUV PCG 0.004432 0.41605 9.15493
45 4GCZ FMN 0.004703 0.40031 9.61039
46 4XBT 3ZQ 0.009272 0.40538 10.3226
47 5T7I LAT NAG GAL 0.008817 0.42292 10.9677
48 3ZXE PGZ 0.0007008 0.41196 11.2782
49 4WVW SLT 0.001351 0.46964 11.8056
50 2QM9 TDZ 0.007321 0.40998 13.5484
51 4MA6 28E 0.01336 0.41063 14.0127
52 2ZHL NAG GAL GAL NAG 0.008193 0.40788 14.8649
53 5HMR FDZ 0.002223 0.42531 15.6489
54 1N9L FMN 0.00197 0.41597 33.0275
Pocket No.: 2; Query (leader) PDB : 5FXD; Ligand: H7Y; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fxd.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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