Receptor
PDB id Resolution Class Description Source Keywords
3MMH 1.25 Å EC: 1.8.4.14 X-RAY STRUCTURE OF FREE METHIONINE-R-SULFOXIDE REDUCTASE FRO NEISSERIA MENINGITIDIS IN COMPLEX WITH ITS SUBSTRATE NEISSERIA MENINGITIDIS OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF FREE METHIONINE-R-SULFOXIDE REDUCTASE FROM NEISSERIA MENINGITIDIS. J.BIOL.CHEM. V. 285 25033 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:178;
A:179;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MG A:169;
A:170;
A:171;
A:172;
A:173;
A:174;
A:175;
B:169;
B:170;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
MRD A:176;
A:177;
B:171;
B:172;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
SME A:168;
B:168;
Valid;
Valid;
none;
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
3MMH 1.25 Å EC: 1.8.4.14 X-RAY STRUCTURE OF FREE METHIONINE-R-SULFOXIDE REDUCTASE FRO NEISSERIA MENINGITIDIS IN COMPLEX WITH ITS SUBSTRATE NEISSERIA MENINGITIDIS OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF FREE METHIONINE-R-SULFOXIDE REDUCTASE FROM NEISSERIA MENINGITIDIS. J.BIOL.CHEM. V. 285 25033 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MMH - 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 1 families.
1 3MMH - 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 1 families.
1 3MMH - 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 : 3MMH; Ligand: SME; Similar sites found: 89
This union binding pocket(no: 1) in the query (biounit: 3mmh.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TKU 5RP 0.0116 0.40874 None
2 2YP6 C6W 0.01137 0.40777 1.1976
3 2CHT TSA 0.008157 0.41462 1.5748
4 1DQX BMP 0.009584 0.41634 1.79641
5 1KQR MNA 0.007223 0.40824 1.79641
6 1EBF NAD 0.02247 0.40274 1.79641
7 2YVF NAD 0.02059 0.4359 2.39521
8 2YVF FAD 0.02005 0.4359 2.39521
9 4K79 GAL A2G 0.006035 0.41611 2.39521
10 4B7E OGA 0.01181 0.40869 2.39521
11 2PYW SR1 0.01611 0.40121 2.39521
12 1W6P NDG GAL 0.007309 0.4194 2.98507
13 4X9M FAD 0.03381 0.4103 2.99401
14 3KC1 2T6 0.01103 0.40981 2.99401
15 5UAV TFB 0.03812 0.40386 2.99401
16 5UAV NDP 0.03812 0.40386 2.99401
17 2OFW ADX 0.04021 0.4036 2.99401
18 5TO8 7FM 0.03348 0.40778 3.59281
19 3KCC CMP 0.01343 0.40566 3.59281
20 5AYV KPL 0.03487 0.4049 3.59281
21 4QYS PLR 0.004338 0.4108 4.19162
22 2V3A FAD 0.03163 0.41002 4.19162
23 4JBI NDP 0.01882 0.408 4.19162
24 1MI3 NAD 0.02763 0.40698 4.19162
25 4OUC 5ID 0.009939 0.40595 4.19162
26 5G3U FDA 0.04821 0.40035 4.19162
27 2I7N ACO 0.003348 0.43865 4.79042
28 3GGO ENO 0.03382 0.41116 4.79042
29 2J9C ATP 0.01176 0.41822 5.04202
30 2CDC NAP 0.03406 0.42564 5.38922
31 5L4S NAP 0.02314 0.41617 5.38922
32 5L4S 6KX 0.02314 0.41617 5.38922
33 5J60 FAD 0.03393 0.41022 5.38922
34 3C6K SPD 0.03691 0.4046 5.38922
35 3C6K MTA 0.03691 0.4046 5.38922
36 3QV1 NAD 0.02586 0.40107 5.38922
37 1GXU 2HP 0.006123 0.42198 5.49451
38 5F1H 5U6 0.005929 0.41648 5.69106
39 3ZNN FAD 0.037 0.41941 5.98802
40 2VHW NAI 0.02794 0.41092 5.98802
41 5IXJ THR 0.03929 0.40505 5.98802
42 3UOY NAP 0.01674 0.44385 6.58683
43 3UOY FAD 0.01674 0.44385 6.58683
44 1CX4 CMP 0.01061 0.40872 6.58683
45 1J0X NAD 0.04946 0.40401 6.58683
46 3EYA FAD 0.02044 0.41696 7.18563
47 2PZM UDP 0.03656 0.41104 7.18563
48 2PZM NAD 0.03656 0.41104 7.18563
49 2EV9 NAP 0.02726 0.40728 7.18563
50 2EV9 SKM 0.02726 0.40728 7.18563
51 1LDN NAD 0.007467 0.43483 7.78443
52 5U5G NAP 0.02001 0.41061 7.78443
53 4CNK FAD 0.03104 0.41045 7.78443
54 1CF2 NAP 0.02094 0.40703 7.78443
55 4GA6 AMP 0.0157 0.40051 7.78443
56 2VOH CIT 0.01248 0.40386 8.28025
57 4MO2 FDA 0.0149 0.42614 8.38323
58 5FJN FAD 0.04737 0.4042 8.98204
59 4YSX FAD 0.02806 0.41458 9.58084
60 1QM5 PLP 0.03979 0.40987 9.58084
61 4JUI EGR 0.01315 0.40613 9.58084
62 4BVA NDP 0.02986 0.40412 9.58084
63 1RYI FAD 0.04861 0.40277 9.58084
64 2BRY FAD 0.03766 0.40111 9.58084
65 5EYK 5U5 0.00965 0.42392 10.1796
66 4C2W ANP 0.01636 0.40138 10.1796
67 3P13 RIP 0.01992 0.4099 10.4167
68 3RYC GTP 0.0123 0.42381 10.4895
69 3HRD MCN 0.02106 0.41524 10.7784
70 5SXS NIZ 0.01726 0.40311 10.7784
71 4P6C RES 0.01284 0.40067 10.7784
72 4J4H NAI 0.04553 0.40901 11.3772
73 4J4H 1J1 0.04795 0.40705 11.3772
74 3PNL ADP 0.02062 0.40161 11.3772
75 5TVM PUT 0.005825 0.42964 12.9412
76 1KEW NAD 0.04425 0.41183 13.1737
77 4LRZ ADP 0.009407 0.41316 13.7725
78 2AMT GPP 0.01602 0.4115 13.7725
79 5UAO FAD 0.03946 0.40495 14.3713
80 2ZMF CMP 0.00004297 0.45905 14.9701
81 5MY8 RXZ 0.02215 0.40305 14.9701
82 2R4J 13P 0.02466 0.42631 15.5689
83 2J5V PCA 0.007307 0.43025 16.1677
84 4U7W NDP 0.02553 0.40399 16.1677
85 2Q1S NAI 0.04477 0.40633 16.7665
86 1YKD CMP 0.0002679 0.44023 17.3653
87 5W10 CMP 0.0001556 0.49907 17.9641
88 2YMZ LAT 0.007357 0.40073 23.8462
89 4MN7 SME 0.0000003145 0.61116 36.9128
Pocket No.: 2; Query (leader) PDB : 3MMH; Ligand: SME; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3mmh.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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