-->
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 2 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 H7Y 1 1
2 EUG 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 V55 0.575 0.818182
8 4M4 0.575 0.904762
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 with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 5fxd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2VFT SOR 1.4218
2 6G0X RAM GLC GLA NAG NDG NAG 1.52091
3 4OPC PGT 1.54525
4 2PYW ADP 1.66667
5 4D4U FUC 1.90476
6 4D52 GXL 1.90476
7 4D4U FUC GAL NDG FUC 1.90476
8 5F2T PLM 1.94805
9 1ZB6 DIN 1.9544
10 1ZB6 GST 1.9544
11 6C1S EFV 2.09125
12 3PG7 PTY 2.34375
13 5EOB 5QQ 2.50784
14 3PFG SAM 2.6616
15 3PFG TLO 2.6616
16 2GU8 796 2.67062
17 4WNK 453 2.67559
18 4WUJ FMN 2.72109
19 4YZC STU 2.96296
20 6GG9 FMN 3.08642
21 4L80 OXL 3.16092
22 1I82 BGC BGC 3.1746
23 2BS5 BGC GAL FUC 3.33333
24 3D72 FAD 3.3557
25 5A5W GUO 3.55731
26 1ODM ASV 3.62538
27 5DG2 GAL GLC 3.7037
28 3M3E GAL A2G NPO 3.72671
29 3E8N ATP 3.80228
30 3E8N VRA 3.80228
31 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 4.09357
32 2JDR L20 4.09357
33 3NX2 FER 4.16667
34 4M1U A2G MBG 4.28571
35 2YJ0 420 4.34783
36 2XMY CDK 4.36242
37 1ERB ETR 4.37158
38 5LJB RTL 4.44444
39 5MZI FAD 4.55531
40 5MZI FYK 4.55531
41 2YAK OSV 4.5614
42 1ZHX HC3 4.56621
43 5TPV TYD 4.57516
44 5YJI SAH 4.57746
45 5YJI 8WO 4.57746
46 1KJ8 ATP 4.60358
47 2Z6C FMN 4.65116
48 3T50 FMN 4.6875
49 2JG1 TA6 4.84848
50 3I8T LBT 4.87805
51 5YJF SAH 4.92958
52 5YJF 8WO 4.92958
53 2D6M LBT 5.03145
54 4IMO PWZ 5.11364
55 4EES FMN 5.21739
56 1GNY XYP XYP XYP XYP XYP 5.22876
57 3KJM 245 5.23256
58 5GLT BGC GAL NAG GAL 5.28169
59 4TWL ASC 5.28455
60 3ZO7 K6H 5.31915
61 2YMZ LAT 5.38462
62 3WV6 GAL BGC 5.40541
63 3WV6 GAL GLC 5.40541
64 2Z77 HE7 5.7554
65 1FEC FAD 5.91837
66 6GNO XDI 5.92593
67 3MTX PGT 5.96026
68 3CY2 MB9 6.05096
69 3WG3 A2G GAL NAG FUC 6.17978
70 4OCT AKG 6.30631
71 5FQK 6NT 6.3197
72 5H9Q TD2 6.45161
73 5JSP DQY 6.46766
74 6APF CIT 6.76157
75 3VV1 GAL FUC 6.875
76 2E56 MYR 6.94444
77 5H9P TD2 6.96203
78 4Y24 TD2 7.14286
79 3MF2 AMP 7.22543
80 1ULE GLA GAL NAG 7.33333
81 1A78 TDG 7.46269
82 3OYW TDG 7.46269
83 1TT8 PHB 7.92683
84 5ODY 9SK 7.97101
85 4JWK CTN 8.29016
86 1FDQ HXA 8.39695
87 4R38 RBF 8.57143
88 6FOF LAT 8.67347
89 5IXH OTP 8.69565
90 1C1L GAL BGC 8.75912
91 1NZY BCA 8.92193
92 1W6P NDG GAL 8.95522
93 4HIA FMN 9.09091
94 4MUV PCG 9.15493
95 3WUD GLC GAL 9.55882
96 4GCZ FMN 9.61039
97 5NFB 8VT 9.65909
98 2P7Q GG6 9.77444
99 5SVV FMN 10.219
100 1IS3 LAT 10.3704
101 5NLD LBT 10.7914
102 5T7I LAT NAG GAL 10.9677
103 3ZXE PGZ 11.2782
104 4WVW SLT 11.8056
105 5HZ9 5M8 11.8519
106 2Y3S TIR 12.6415
107 3IS2 FAD 12.987
108 2QM9 TDZ 13.5484
109 4MA6 28E 14.0127
110 2ZHL NAG GAL GAL NAG 14.8649
111 6D61 4AA 15.3846
112 5HMR FDZ 15.6489
113 2NNQ T4B 16.0305
114 4BVM VCA 16.5414
115 4BVM PLM 16.5414
116 1VYF OLA 17.037
117 3V2Q PLM 17.7778
118 1SLT NDG GAL 18.6567
119 2PR5 FMN 19.697
120 3QRC SCR 21.6561
121 3E85 BSU 24.6835
122 1N9L FMN 33.0275
Pocket No.: 2; Query (leader) PDB : 5FXD; Ligand: H7Y; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 5fxd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5BVE 4VG 1.66205
2 2BW7 APC 2.73973
3 2R5V HHH 2.80112
4 6C0T EE4 2.88184
5 3SHR CMP 3.01003
6 3AAQ ARU 3.39943
7 4YGF AZM 4.2735
8 5DGR GCS 4.75285
9 1ZZ7 S0H 5.05051
10 2R0H CTO 5.4878
11 5TBM 79A 6.08696
12 4AZP A9M 6.52174
13 2Y88 2ER 6.55738
14 1WW5 SGA BGC 6.875
15 5N87 N66 7.34824
16 3WCA FPS 7.39726
17 5EW9 5VC 7.74908
18 1JXZ BCA 8.92193
19 4H6B 10Y 10.7692
20 4JGP PYR 13.3641
21 5EFW FMN 15
APoc FAQ
Feedback