Receptor
PDB id Resolution Class Description Source Keywords
4MN7 2 Å NON-ENZYME: OTHER STRUCTURAL AND BIOCHEMICAL ANALYSIS OF TYPE II FREE METHIONI SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM THERMOPLASMA ACIDOPHILUM REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSIS OF A TYPE II FR METHIONINE-R-SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM ARCH.BIOCHEM.BIOPHYS. V. 560 10 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SME B:500;
Valid;
none;
submit data
165.211 C5 H11 N O3 S C[S@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MN7 2 Å NON-ENZYME: OTHER STRUCTURAL AND BIOCHEMICAL ANALYSIS OF TYPE II FREE METHIONI SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM THERMOPLASMA ACIDOPHILUM REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSIS OF A TYPE II FR METHIONINE-R-SULFOXIDE REDUCTASE FROM THERMOPLASMA ACIDOPHILUM ARCH.BIOCHEM.BIOPHYS. V. 560 10 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4MN7 - SME C5 H11 N O3 S C[S@@](=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4MN7 - SME C5 H11 N O3 S C[S@@](=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4MN7 - SME C5 H11 N O3 S C[S@@](=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SME; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MHO 1 1
2 SME 1 1
3 MET 0.457143 0.717949
4 MED 0.457143 0.717949
5 ONL 0.428571 0.65
6 CSD 0.424242 0.659574
7 MSE 0.416667 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MN7; Ligand: SME; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 4mn7.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JUC PCA 0.003252 0.44668 None
2 2ZAT NAP 0.009143 0.42911 None
3 5AVF TAU 0.009866 0.40586 None
4 2YMZ LAT 0.006057 0.40462 None
5 1PR9 NAP 0.03928 0.40015 None
6 3EXS 5RP 0.007408 0.40731 1.34228
7 5T46 MGP 0.003997 0.43806 2.01342
8 3KRB NAP 0.01672 0.41456 2.01342
9 1PG4 COA 0.03663 0.4118 2.01342
10 3A7R LAQ 0.02642 0.41118 2.01342
11 5BXV MGP 0.02669 0.40524 2.01342
12 1VP5 NAP 0.004975 0.43975 2.68456
13 1YKD CMP 0.0006148 0.46807 4.02685
14 4CDN FO1 0.02345 0.42453 4.02685
15 1D1T NAD 0.0183 0.41617 4.02685
16 4KQI RBZ 0.02132 0.41162 4.02685
17 1EM6 NBG 0.0377 0.4095 4.02685
18 5ITV NAI 0.02763 0.40469 4.02685
19 3H7R NAP 0.02851 0.4028 4.02685
20 1LFD GNP 0.02472 0.40066 4.02685
21 4NBU NAI 0.03533 0.40037 4.02685
22 1W6P NDG GAL 0.01513 0.40225 4.47761
23 2IV2 MGD 0.02747 0.4113 5.36913
24 1N0U SO1 0.01074 0.41037 5.36913
25 1VBJ NAP 0.02261 0.40666 5.36913
26 1VG8 GNP 0.02711 0.40004 6.04027
27 4UEC MGT 0.006424 0.42382 6.71141
28 1YZQ GNP 0.01753 0.40954 6.71141
29 2FFQ GSP 0.01763 0.40942 6.71141
30 4EN4 ATP 0.04387 0.40161 6.71141
31 4EN4 GT0 0.04387 0.40161 6.71141
32 4EN4 GT1 0.04387 0.40161 6.71141
33 1E3W NAD 0.03404 0.40005 6.71141
34 4K81 GTP 0.02249 0.40547 7.38255
35 1GSA ADP 0.01562 0.40756 8.05369
36 1XHL NDP 0.02902 0.40588 8.72483
37 2RH1 CAU 0.01451 0.40217 8.72483
38 3WCZ NAP 0.03355 0.40037 8.72483
39 5A5W GUO 0.007647 0.4432 9.39597
40 3GUZ PAF 0.003296 0.43873 9.39597
41 3CAQ NDP 0.02261 0.42041 10.0671
42 2EWM NAD 0.03198 0.40259 10.0671
43 4D86 ADP 0.01022 0.41323 11.4094
44 3IP5 ALA 0.01722 0.40055 11.4094
45 1IBR GNP 0.02141 0.40519 14.7651
46 1WA5 GTP 0.02551 0.40646 19.4631
47 5W10 CMP 0.003072 0.43663 29.5302
48 2ZMF CMP 0.0005941 0.47104 30.8725
49 3MMH SME 0.0000003145 0.61116 36.9128
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