Receptor
PDB id Resolution Class Description Source Keywords
4GUU 2.3 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF LSD2-NPAC WITH TRANYLCYPROMINE HOMO SAPIENS HISTONE DEMETHYLASE OXIDOREDUCTASE
Ref.: LSD2/KDM1B AND ITS COFACTOR NPAC/GLYR1 ENDOW A STRU AND MOLECULAR MODEL FOR REGULATION OF H3K4 DEMETHYL MOL.CELL V. 49 558 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FA9 A:901;
 Valid;
 none;
 submit data
919.725 C36 H43 N9 O16 P2 Cc1cc...
ZN A:902;
A:903;
A:904;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GUT 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF LSD2-NPAC HOMO SAPIENS HISTONE DEMETHYLASE OXIDOREDUCTASE
Ref.: LSD2/KDM1B AND ITS COFACTOR NPAC/GLYR1 ENDOW A STRU AND MOLECULAR MODEL FOR REGULATION OF H3K4 DEMETHYL MOL.CELL V. 49 558 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 4GUU - FA9 C36 H43 N9 O16 P2 Cc1cc2c(cc....
2 4GUT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 4GUU - FA9 C36 H43 N9 O16 P2 Cc1cc2c(cc....
2 4GUT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4GUU - FA9 C36 H43 N9 O16 P2 Cc1cc2c(cc....
2 4GUT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FA9; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 FA9 1 1
2 FAJ 0.606936 0.963855
3 FDA 0.554217 0.918605
4 F2N 0.553672 0.91954
5 DJ0 FAD 0.546875 0.91954
6 SFD 0.544379 0.8125
7 FNK 0.531792 0.909091
8 FAS 0.526316 0.939759
9 FAD 0.526316 0.939759
10 JNT 0.524476 0.865854
11 6FA 0.523529 0.928571
12 62F 0.522988 0.927711
13 RFL 0.49162 0.906977
14 P6G FDA 0.486486 0.876405
15 FAY 0.486034 0.927711
16 FAD NBT 0.47541 0.829787
17 6YU 0.47 0.851064
18 P5F 0.467742 0.908046
19 UBG 0.461538 0.951807
20 CNV FAD 0.454054 0.876405
21 A2D 0.449275 0.864198
22 FAD T2C 0.440415 0.849462
23 FB0 0.438202 0.866667
24 AR6 0.4375 0.841463
25 DAL FAD PER 0.4375 0.847826
26 APR 0.4375 0.841463
27 FAD CNX 0.434555 0.822917
28 M33 0.433566 0.853659
29 BA3 0.432624 0.864198
30 FAD NBA 0.431472 0.822917
31 DQV 0.43125 0.876543
32 B4P 0.429577 0.864198
33 AP5 0.429577 0.864198
34 A1R 0.427632 0.879518
35 A3R 0.427632 0.879518
36 AN2 0.426573 0.853659
37 48N 0.425926 0.847059
38 3OD 0.425806 0.865854
39 FYA 0.425806 0.876543
40 AD9 0.424658 0.843373
41 AGS 0.424658 0.823529
42 GTA 0.42236 0.860465
43 OAD 0.422078 0.865854
44 8QN 0.421053 0.853659
45 HEJ 0.42069 0.864198
46 ATP 0.42069 0.864198
47 ACP 0.42069 0.865854
48 ADP 0.41958 0.864198
49 ACQ 0.418919 0.865854
50 AP0 0.418182 0.825581
51 AQP 0.417808 0.864198
52 5FA 0.417808 0.864198
53 FA5 0.417722 0.878049
54 B5M 0.417722 0.86747
55 HQG 0.417219 0.853659
56 AT4 0.416667 0.833333
57 DLL 0.415584 0.853659
58 8LQ 0.414474 0.855422
59 ATF 0.413333 0.833333
60 9X8 0.412903 0.823529
61 TXE 0.412121 0.879518
62 OOB 0.411765 0.853659
63 T5A 0.410714 0.883721
64 139 0.410714 0.870588
65 ANP 0.409396 0.843373
66 PAJ 0.409091 0.858824
67 KMQ 0.408805 0.833333
68 PRX 0.408163 0.821429
69 5AL 0.406667 0.853659
70 8LE 0.406667 0.86747
71 DND 0.406061 0.855422
72 A22 0.405229 0.876543
73 P33 FDA 0.403061 0.789474
74 ADJ 0.402367 0.829545
75 6YZ 0.401316 0.865854
76 8LH 0.401316 0.833333
77 T99 0.4 0.833333
78 B5Y 0.4 0.86747
79 CNA 0.4 0.878049
80 TAT 0.4 0.833333
81 DJC FAD 0.4 0.858696
82 4AD 0.4 0.86747
Similar Ligands (3D)
Ligand no: 1; Ligand: FA9; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GUT; Ligand: FAD; Similar sites found with APoc: 53
This union binding pocket(no: 1) in the query (biounit: 4gut.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 3QJ4 FAD 5.64516
2 3QJ4 FAD 5.64516
3 1V59 NAD 6.45161
4 2IVD FAD 7.25806
5 2IVD FAD 7.25806
6 5ZBC FAD 9.67742
7 5ZBC FAD 9.67742
8 5G3U FDA 9.67742
9 5G3U FDA 9.67742
10 3NKS FAD 10.2725
11 3NKS FAD 10.2725
12 4ZCC FAD 10.4167
13 7C3H FAD 17.037
14 7C3H FAD 17.037
15 7C3H LYS 17.037
16 7C3H LYS 17.037
17 2VVL FAD 25.0505
18 2VVL FAD 25.0505
19 2VVL FAD 25.0505
20 2VVL FAD 25.0505
21 2VVL FAD 25.0505
22 2VVL FAD 25.0505
23 2VVL FAD 25.0505
24 2VVM FAD 25.0505
25 2VVL FAD 25.0505
26 2VVM FAD 25.0505
27 1REO FAD 28.1893
28 3AYI HCI 28.2258
29 3AYI HCI 28.2258
30 3AYI FAD 28.2258
31 3AYI FAD 28.2258
32 5TS5 FAD 34.9174
33 5TS5 FAD 34.9174
34 5TS5 FAD 34.9174
35 5TS5 FAD 34.9174
36 2IID PHE 35.5422
37 2IID FAD 35.5422
38 2JB2 FAD 37.6278
39 2JB2 FAD 37.6278
40 2JB2 PHE 37.6278
41 2JB2 PHE 37.6278
42 5MBX FAD 39.4366
43 5MBX SP5 39.4366
44 1RSG FAD 39.7287
45 1RSG FAD 39.7287
46 1YY5 FAD 40.5458
47 1YY5 FAD 40.5458
48 2YG3 FAD 43.2671
49 2YG3 FAD 43.2671
50 1H82 GZZ 45.1271
51 1H82 FAD 45.1271
52 1H82 FAD 45.1271
53 1H82 FAD 45.1271
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