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Receptor
PDB id Resolution Class Description Source Keywords
2E1A 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FFRP-DM1 PYROCOCCUS HORIKOSHII TRANSCRIPTIONAL REGULATORY PROTEIN ARCHAEA TRANSCRIPTION
Ref.: A STRUCTURAL CODE FOR DISCRIMINATING BETWEEN TRANSC SIGNALS REVEALED BY THE FEAST/FAMINE REGULATORY PRO IN COMPLEX WITH LIGANDS STRUCTURE V. 15 1325 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MSE B:401;
D:301;
Valid;
Valid;
none;
none;
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196.106 C5 H11 N O2 Se C[Se]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E1A 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FFRP-DM1 PYROCOCCUS HORIKOSHII TRANSCRIPTIONAL REGULATORY PROTEIN ARCHAEA TRANSCRIPTION
Ref.: A STRUCTURAL CODE FOR DISCRIMINATING BETWEEN TRANSC SIGNALS REVEALED BY THE FEAST/FAMINE REGULATORY PRO IN COMPLEX WITH LIGANDS STRUCTURE V. 15 1325 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2E1A - MSE C5 H11 N O2 Se C[Se]CC[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2E1A - MSE C5 H11 N O2 Se C[Se]CC[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2E1A - MSE C5 H11 N O2 Se C[Se]CC[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MSE; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 MSE 1 1
2 DAB 0.517241 0.617647
3 NVA 0.5 0.733333
4 HSE 0.466667 0.6
5 DBB 0.464286 0.633333
6 ABA 0.464286 0.633333
7 ORN 0.454545 0.636364
8 HCS 0.451613 0.65625
9 ONL 0.441176 0.69697
10 NLE 0.441176 0.741935
11 MED 0.428571 0.9
12 MET 0.428571 0.9
13 DLY 0.428571 0.617647
14 GLU 0.424242 0.606061
15 DGL 0.424242 0.606061
16 GGL 0.424242 0.606061
17 M3L 0.421053 0.613636
18 MHO 0.416667 0.658537
19 SME 0.416667 0.658537
20 LEU 0.40625 0.645161
21 C2N 0.4 0.612903
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E1A; Ligand: MSE; Similar sites found with APoc: 77
This union binding pocket(no: 1) in the query (biounit: 2e1a.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1OFZ FUL None
2 2ZFZ ARG None
3 2W24 LYS None
4 1WAP TRP None
5 1QAW TRP None
6 3ZZL TRP None
7 4POO SAM None
8 3ZZQ TRP None
9 3ZZS TRP None
10 4NVQ 2OD None
11 1QFY FAD None
12 1QFY NAP None
13 1NU4 MLA None
14 3WBF NAP None
15 1XXA ARG None
16 2Y88 2ER None
17 43CA NPO None
18 1LNX URI None
19 4M3P HCS None
20 5UJ3 CE4 None
21 4R38 RBF None
22 4JEM C5P None
23 4R81 FMN None
24 3C3N FMN None
25 4ZFL 4NK None
26 1O9W NAG None
27 1KPH SAH None
28 5F7J ADE 2.66667
29 2VHW NAI 4
30 1U7Z PMT 4
31 2QRY TPS 4
32 6GQM F8H 4
33 5K6A NAP 4
34 2E7Z MGD 6.66667
35 1G51 AMO 8
36 4GA6 AMP 8
37 1GQ2 NAP 8
38 1H5S TMP 9.33333
39 4O4K 2PK 9.33333
40 2I7N ACO 9.33333
41 1H5T TYD 9.33333
42 1TMO 2MD 9.33333
43 5UAV NDP 9.33333
44 5UAV TFB 9.33333
45 2HIM ASN 9.33333
46 1IIM TTP 9.33333
47 1PZL MYR 9.33333
48 1H5R THM 9.33333
49 1M5B BN1 10.6667
50 4ZOH MCN 12
51 4CP8 MLI 12
52 3FV1 DYH 12
53 2VT3 ATP 12
54 1K27 MTM 13.3333
55 4R4U COA 13.3333
56 5JFL NAD 13.3333
57 1GJW GLC 14.6667
58 2XVD AS6 16
59 3LU1 NAD 16
60 2HF9 GSP 17.3333
61 4POJ 2VP 17.3333
62 6BVM EBV 18.6667
63 4D4U FUC GAL 18.6667
64 6BVK EAV 18.6667
65 4D52 GIV 18.6667
66 4D52 GXL 18.6667
67 4B0T ADP 18.6667
68 4ZJS 4P0 21.3333
69 5L2R MLA 22.6667
70 3C6K SPD 24
71 3C6K MTA 24
72 2PT9 S4M 24
73 6FX2 FUC C4W NAG BMA MAN NAG GAL 25.5814
74 3CH6 NAP 29.3333
75 3CH6 311 29.3333
76 4GYS MLI 29.3333
77 2PN6 GLN 41.3333
Pocket No.: 2; Query (leader) PDB : 2E1A; Ligand: MSE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2e1a.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2E1A; Ligand: MSE; Similar sites found with APoc: 34
This union binding pocket(no: 3) in the query (biounit: 2e1a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5XDT MB3 None
2 1B4B ARG None
3 3I3X U22 None
4 4AMV F6R None
5 5XVG 8FX None
6 5I7A 68Q None
7 3WBF API None
8 4HVA 4HV None
9 5L2Z 70C None
10 5NNS AKR 4
11 2IU8 PLM 4
12 5LRT ADP 5.33333
13 1YKJ PHB 5.33333
14 2BSA FAD 6.66667
15 2BSA NAP 6.66667
16 1WQ1 AF3 6.66667
17 5JE8 NAD 8
18 5JBE GLC GLC GLC GLC GLC 8
19 1PQ7 ARG 9.33333
20 4PLT NAI 9.33333
21 4GLW NMN 10.6667
22 1SR7 MOF 10.6667
23 4ONA UW1 10.6667
24 6C0T EE4 10.6667
25 5DRB 5FJ 10.6667
26 1EFV AMP 12
27 3JUC PCA 12
28 1DL5 SAH 12
29 5MUL BDP 12
30 1XF1 CIT 13.3333
31 2Z6J FMN 16
32 1H0H MGD 20
33 1KQF MGD 20
34 4R84 CSF 36
Pocket No.: 4; Query (leader) PDB : 2E1A; Ligand: MSE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2e1a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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