Receptor
PDB id Resolution Class Description Source Keywords
5OCS 1.7 Å EC: 1.6.99.1 ENE-REDUCTASE (ER/OYE) FROM RALSTONIA (CUPRIAVIDUS) METALLID CUPRIAVIDUS METALLIDURANS OLD YELLOW ENZYME ENE-REDUCTASE FLAVOPROTEIN
Ref.: STRUCTURAL INVESTIGATION INTO THE C-TERMINAL EXTENS THE ENE-REDUCTASE FROM RALSTONIA (CUPRIAVIDUS) METALLIDURANS. PROTEINS 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:401;
C:401;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
ACT C:402;
A:402;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CIT D:401;
B:501;
Valid;
Valid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OCS 1.7 Å EC: 1.6.99.1 ENE-REDUCTASE (ER/OYE) FROM RALSTONIA (CUPRIAVIDUS) METALLID CUPRIAVIDUS METALLIDURANS OLD YELLOW ENZYME ENE-REDUCTASE FLAVOPROTEIN
Ref.: STRUCTURAL INVESTIGATION INTO THE C-TERMINAL EXTENS THE ENE-REDUCTASE FROM RALSTONIA (CUPRIAVIDUS) METALLIDURANS. PROTEINS 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
17 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
18 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
19 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
21 3HF3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OCS; Ligand: FMN; Similar sites found: 74
This union binding pocket(no: 1) in the query (biounit: 5ocs.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VPD TLA 0.01893 0.40049 1.67224
2 1OFD FMN 0.0000004391 0.61522 2.15633
3 1OFD AKG 0.0000003649 0.61522 2.15633
4 2B4G FMN 0.0001308 0.48879 2.2082
5 4WZH FMN 0.000115 0.48945 2.30548
6 1TB3 FMN 0.00000127 0.58478 2.55682
7 2Z6J FMN 0.00001503 0.5345 3.01205
8 2Z6I FMN 0.00005785 0.49656 3.01205
9 3B0P FMN 0.0000000005221 0.68033 3.14286
10 1X1Z BMP 0.01875 0.41277 3.1746
11 1EP2 ORO 0.006599 0.44971 3.21543
12 1EP2 FMN 0.004919 0.44838 3.21543
13 1F76 FMN 0.00000514 0.54933 3.27381
14 4CW5 FMN 0.00002419 0.50585 3.50404
15 3BW2 FMN 0.003739 0.45698 3.52304
16 2ZRU FMN 0.0000002548 0.6279 3.53261
17 3EXS 5RP 0.0009345 0.46156 3.61991
18 2YPI PGA 0.00441 0.42906 3.64372
19 1KBI FMN 0.004352 0.44953 3.77358
20 1KBI PYR 0.004352 0.44953 3.77358
21 1KBJ FMN 0.004243 0.44856 3.77358
22 2C6Q NDP 0.02258 0.4048 3.9886
23 1OX5 1PR 0.002498 0.43317 4.04313
24 3C3N FMN 0.00001742 0.54167 4.16667
25 3OIX FMN 0.0002255 0.47273 4.34783
26 1TV5 FMN 0.00006652 0.43969 4.51467
27 4N02 FNR 0.02307 0.43712 4.7619
28 3OVR 5SP 0.009321 0.40005 4.82456
29 4ORM 2V6 0.0001861 0.52025 4.98753
30 4ORM ORO 0.0001861 0.52025 4.98753
31 4ORM FMN 0.0001861 0.52025 4.98753
32 4XP7 FNR 0.000000003304 0.67169 5.20231
33 4Q4K FMN 0.000001018 0.58052 5.32213
34 1M5W DXP 0.01589 0.40422 5.34979
35 4IGH 1EA 0.0001035 0.53358 5.39084
36 4IGH ORO 0.0001035 0.53358 5.39084
37 4IGH FMN 0.0001035 0.53358 5.39084
38 2GJN FMN 0.000008443 0.47362 5.4878
39 2GJN NIS 0.00001017 0.45739 5.4878
40 1VHN FMN 0.0000005315 0.54114 5.66038
41 2NLI FMN 0.002458 0.48637 5.97826
42 2NLI LAC 0.002458 0.48637 5.97826
43 1GTE FMN 0.00001484 0.42329 6.19946
44 1GTE IUR 0.00001484 0.42329 6.19946
45 3MJY IJZ 0.00005104 0.51562 6.35838
46 3MJY FMN 0.00005104 0.51562 6.35838
47 4EWN 0VR 0.005969 0.41034 6.469
48 2Y88 2ER 0.008651 0.41751 6.96721
49 1TRD PGH 0.00184 0.4045 7.2
50 5A5W GUO 0.005775 0.4299 7.90514
51 1OVD FMN 0.00001098 0.55243 8.36013
52 1OVD ORO 0.00001098 0.55243 8.36013
53 3TAO PGH 0.001574 0.40089 9.3633
54 2FLI DX5 0.003277 0.41815 10.9091
55 4UTU LRY 0.000775 0.45497 11.3537
56 4UTW RFW 0.001187 0.42186 11.3537
57 3QH2 3NM 0.0003401 0.4076 19.0045
58 3W9Z FMN 0.0000001791 0.59728 20.4969
59 4QNW FMN 0.0000000002215 0.72963 29.6496
60 2HSA FMN 0.00000000132 0.71691 30.4582
61 2GOU FMN 0.000000002989 0.71055 30.6849
62 4JIQ FMN 0.000000001157 0.71115 30.7278
63 4JIQ 1L5 0.000000001157 0.71115 30.7278
64 1ICP FMN 0.0000000001491 0.75949 31.8059
65 4TMC FMN 0.000000001387 0.69838 31.8059
66 4TMC HBA 0.000000002245 0.69545 31.8059
67 2Q3O FMN 0.00000000475 0.67502 32.345
68 3ATY FMN 0.0000000003713 0.72994 36.6577
69 1DJN FMN 0.000000009998 0.66392 39.8922
70 1PS9 FMN 0.00000001233 0.65693 41.5094
71 2Q3R FMN 0.0000000003344 0.71821 42.3181
72 2R14 TXD 0.003531 0.45953 46.3612
73 2R14 FMN 0.002711 0.45953 46.3612
74 4A3U FMN 0.0000000003667 0.72012 48.324
Pocket No.: 2; Query (leader) PDB : 5OCS; Ligand: CIT; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 5ocs.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HSA FMN 0.001757 0.41593 30.4582
Pocket No.: 3; Query (leader) PDB : 5OCS; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5ocs.bio3) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5OCS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5ocs.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5OCS; Ligand: CIT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5ocs.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5OCS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5ocs.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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