Receptor
PDB id Resolution Class Description Source Keywords
4LWM 1.8 Å EC: 1.8.4.11 CRYSTAL STRUCTURE OF METHIONINE SULFOXIDE REDUCTASE U16C/E55 CLOSTRIDIUM OREMLANDII WITH METHIONIE SULFOXIDE ALKALIPHILUS OREMLANDII ALPHA/BETA FOLD PEPTIDE-METHIONINE (S)-S-OXIDE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF 1-CYS TYPE SELENOPROTEIN MET SULFOXIDE REDUCTASE A ARCH.BIOCHEM.BIOPHYS. V. 545 1 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MHO A:300;
Valid;
none;
submit data
165.211 C5 H11 N O3 S C[S@]...
ACT A:301;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LWM 1.8 Å EC: 1.8.4.11 CRYSTAL STRUCTURE OF METHIONINE SULFOXIDE REDUCTASE U16C/E55 CLOSTRIDIUM OREMLANDII WITH METHIONIE SULFOXIDE ALKALIPHILUS OREMLANDII ALPHA/BETA FOLD PEPTIDE-METHIONINE (S)-S-OXIDE REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF 1-CYS TYPE SELENOPROTEIN MET SULFOXIDE REDUCTASE A ARCH.BIOCHEM.BIOPHYS. V. 545 1 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=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 4 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LWM - MHO C5 H11 N O3 S C[S@](=O)C....
2 4W8C - GLY C2 H5 N O2 C(C(=O)O)N
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MHO; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SME 1 1
2 MHO 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 Ligands (3D)
Ligand no: 1; Ligand: MHO; Similar ligands found: 236
No: Ligand Similarity coefficient
1 AKG 0.9913
2 GLU 0.9800
3 OGA 0.9798
4 S2G 0.9741
5 GLN 0.9733
6 2HG 0.9682
7 SEP 0.9588
8 ORN 0.9539
9 3PG 0.9468
10 2IT 0.9441
11 9ON 0.9432
12 GGL 0.9393
13 0VT 0.9367
14 LYS 0.9365
15 URQ 0.9342
16 GUA 0.9332
17 HPV 0.9331
18 KMT 0.9280
19 MSL 0.9273
20 TCA 0.9270
21 HGA 0.9259
22 7C3 0.9253
23 XIZ 0.9252
24 I4B 0.9250
25 LYN 0.9246
26 DGL 0.9235
27 0L1 0.9226
28 2FT 0.9219
29 PO6 0.9219
30 DIR 0.9216
31 IP8 0.9215
32 9J3 0.9213
33 MPJ 0.9211
34 PSE 0.9210
35 DLY 0.9188
36 CXP 0.9187
37 NLE 0.9181
38 7OD 0.9171
39 Q9Z 0.9167
40 DAL DAL 0.9163
41 OAA 0.9160
42 3LR 0.9159
43 MHN 0.9158
44 SLZ 0.9149
45 GLY GLY 0.9148
46 BNF 0.9138
47 MT2 0.9137
48 F98 0.9128
49 7UC 0.9122
50 DZA 0.9119
51 KTA 0.9116
52 8GL 0.9109
53 3YP 0.9108
54 BHH 0.9108
55 NNH 0.9105
56 6JN 0.9098
57 TIH 0.9097
58 650 0.9097
59 49F 0.9095
60 9X6 0.9090
61 7BC 0.9090
62 HG3 0.9089
63 AG2 0.9082
64 FOM 0.9082
65 P7Y 0.9082
66 HCI 0.9079
67 13P 0.9078
68 DGN 0.9076
69 OSE 0.9076
70 RUJ 0.9073
71 OOG 0.9070
72 SYM 0.9070
73 HIS 0.9063
74 G3P 0.9054
75 HCS 0.9048
76 J9N 0.9041
77 ONH 0.9039
78 NM3 0.9038
79 KPA 0.9029
80 PEL 0.9028
81 URO 0.9027
82 GP9 0.9025
83 5XA 0.9025
84 NMH 0.9022
85 MPH 0.9019
86 MEQ 0.9017
87 AT3 0.9013
88 98J 0.9008
89 GPF 0.9003
90 GPJ 0.8998
91 2CO 0.8995
92 G3H 0.8995
93 B3M 0.8991
94 QMP 0.8986
95 8SZ 0.8983
96 GLO 0.8983
97 AHN 0.8981
98 NLP 0.8975
99 16D 0.8975
100 3HG 0.8974
101 PGH 0.8974
102 PEA 0.8972
103 9YT 0.8965
104 PPY 0.8958
105 PRA 0.8958
106 258 0.8955
107 AEG 0.8955
108 DAV 0.8954
109 MES 0.8953
110 271 0.8948
111 PBA 0.8946
112 CHH 0.8944
113 NWH 0.8944
114 DYT 0.8943
115 8EW 0.8942
116 ACA 0.8941
117 CXF 0.8937
118 N4B 0.8936
119 OEG 0.8934
120 PHE 0.8934
121 2FM 0.8933
122 3OL 0.8931
123 HBU 0.8931
124 3OM 0.8927
125 HY1 0.8927
126 JDN 0.8925
127 6NA 0.8924
128 CCD 0.8919
129 268 0.8918
130 PBN 0.8917
131 E4P 0.8909
132 SHV 0.8908
133 LUQ 0.8904
134 TZE 0.8902
135 LTL 0.8899
136 NM2 0.8897
137 CCE 0.8896
138 HFA 0.8895
139 LFC 0.8894
140 OCT 0.8888
141 HPN 0.8887
142 1GP 0.8886
143 OKG 0.8886
144 LT1 0.8882
145 9X7 0.8880
146 S2P 0.8871
147 N6C 0.8864
148 N9J 0.8862
149 KMH 0.8857
150 FK8 0.8852
151 UN1 0.8848
152 LY0 0.8846
153 CUW 0.8845
154 SSB 0.8842
155 I38 0.8840
156 1X4 0.8835
157 MLZ 0.8833
158 AL0 0.8831
159 ENV 0.8830
160 DHI 0.8826
161 1L5 0.8818
162 129 0.8816
163 3AL 0.8815
164 CEE 0.8814
165 DHM 0.8808
166 SD4 0.8806
167 2HC 0.8803
168 11C 0.8801
169 2D8 0.8801
170 5XB 0.8799
171 BHL 0.8796
172 P80 0.8792
173 RTK 0.8789
174 S8V 0.8787
175 OCA 0.8785
176 4LR 0.8785
177 NYL 0.8781
178 K6V 0.8780
179 HTX 0.8779
180 AEF 0.8779
181 HL4 0.8775
182 DAR 0.8775
183 DPN 0.8775
184 B40 0.8774
185 HL5 0.8773
186 SHI 0.8768
187 F06 0.8766
188 PG0 0.8762
189 SSC 0.8758
190 HMS 0.8756
191 X1R 0.8753
192 ACH 0.8753
193 MF3 0.8751
194 264 0.8748
195 DLT 0.8745
196 GVM 0.8745
197 2AL 0.8745
198 SHO 0.8745
199 P58 0.8738
200 QFJ 0.8733
201 DXP 0.8731
202 VKC 0.8722
203 KDG 0.8722
204 2EH 0.8716
205 GCO 0.8716
206 BHU 0.8713
207 RAT 0.8710
208 A3M 0.8708
209 CCU 0.8705
210 DEZ 0.8702
211 IXW 0.8701
212 152 0.8700
213 ARG 0.8697
214 DHS 0.8690
215 M44 0.8685
216 TEG 0.8681
217 Q06 0.8681
218 ABF 0.8677
219 NFA 0.8663
220 Q07 0.8647
221 HIC 0.8636
222 4LW 0.8633
223 B3U 0.8631
224 HF2 0.8630
225 263 0.8616
226 ILO 0.8610
227 YZM 0.8603
228 4TP 0.8600
229 DII 0.8591
230 PPT 0.8586
231 FOC 0.8584
232 LNO 0.8569
233 SR1 0.8561
234 HPP 0.8534
235 GGB 0.8528
236 3BU 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LWM; Ligand: MHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4lwm.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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