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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@@...
View in 3D viewer
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 SME 1 1
2 MHO 1 1
3 MED 0.457143 0.717949
4 MET 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 with APoc: 349
This union binding pocket(no: 1) in the query (biounit: 3mmh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1ORR NAD None
2 1TKU 5RP None
3 5V8E CIT None
4 2Q7V FAD 1.1976
5 1RRC ADP 1.1976
6 2YP6 C6W 1.1976
7 2DT5 NAD 1.1976
8 2XHK AKG 1.1976
9 2CHT TSA 1.5748
10 5G6U TRP 1.79641
11 1DQX BMP 1.79641
12 1WMA AB3 1.79641
13 1WMA NDP 1.79641
14 1KQR MNA 1.79641
15 5H2U 1N1 1.79641
16 1EBF NAD 1.79641
17 1A8R GTP 1.79641
18 1LUA NAP 1.79641
19 2YVF NAD 2.39521
20 2YVF FAD 2.39521
21 4L1F FAD 2.39521
22 3WMX NAD 2.39521
23 3OII SAH 2.39521
24 4B7E OGA 2.39521
25 5JE8 NAD 2.39521
26 4K79 GAL A2G 2.39521
27 1EQ2 NAP 2.39521
28 2PYW SR1 2.39521
29 1W6P NDG GAL 2.98507
30 3NY4 SMX 2.99401
31 5VN0 NAI 2.99401
32 4DPL NAP 2.99401
33 3LA3 2FT 2.99401
34 2QCD U5P 2.99401
35 4PLG NAI 2.99401
36 4PLG OXM 2.99401
37 4X9M FAD 2.99401
38 3KC1 2T6 2.99401
39 4HKP 16B 2.99401
40 3B1J NAD 2.99401
41 4PLT OXM 2.99401
42 4PLT NAI 2.99401
43 5UR1 YY9 2.99401
44 5Z2L NDP 2.99401
45 5UAV NDP 2.99401
46 5UAV TFB 2.99401
47 2OFW ADX 2.99401
48 1XLI GLT 2.99401
49 2IW1 U2F 2.99401
50 2GV8 FAD 2.99401
51 2YAJ 4HP 2.99401
52 4UTG ANP 2.99401
53 1EBG PAH 2.99401
54 2GVC FAD 2.99401
55 9LDT NAD 2.99401
56 1N5D NDP 2.99401
57 3GZ8 APR 3.08642
58 1LSS NAD 3.57143
59 1SAY PYR 3.59281
60 6A0S NDP 3.59281
61 6A0S HSE 3.59281
62 5XVH NAP 3.59281
63 6CEP NAD 3.59281
64 6CEP OXM 3.59281
65 5X9D 80F 3.59281
66 3O0Q ADN 3.59281
67 3O0Q TTP 3.59281
68 3O0Q GDP 3.59281
69 1JXZ BCA 3.59281
70 5Z75 NAD 3.59281
71 5Y1G AKB 3.59281
72 2JB2 FAD 3.59281
73 2JB2 PHE 3.59281
74 1NNU TCT 3.59281
75 5TO8 7FM 3.59281
76 3GL0 HXX 3.59281
77 4X7Q 3YR 3.59281
78 3KCC CMP 3.59281
79 1N62 MCN 3.59281
80 2E5V FAD 3.59281
81 5AYV KPL 3.59281
82 1S16 ANP 3.59281
83 2CVQ NDP 3.66972
84 4XFR CIT 4.19162
85 3GD4 NAD 4.19162
86 3QVP FAD 4.19162
87 4B7X NAP 4.19162
88 5AZ1 NDP 4.19162
89 2AQJ FAD 4.19162
90 2AQJ TRP 4.19162
91 4JBI NDP 4.19162
92 4YKI GLY 4.19162
93 4QYS PLR 4.19162
94 5YAP NAI 4.19162
95 1SOW NAD 4.19162
96 2F1K NAP 4.19162
97 1XSE NDP 4.19162
98 1MI3 NAD 4.19162
99 5OC1 FAD 4.19162
100 4OUC 5ID 4.19162
101 4JK3 NAD 4.19162
102 5FFF NAP 4.19162
103 2Q0L FAD 4.19162
104 5YAP 8S0 4.19162
105 5WQP NCA 4.19162
106 1GAD NAD 4.19162
107 6G34 5ID 4.19162
108 5UR0 NAD 4.19162
109 5G3U FDA 4.19162
110 2YVJ NAI 4.58716
111 2I7N ACO 4.79042
112 4YMU ATP 4.79042
113 3WGT QSC 4.79042
114 3WGT FAD 4.79042
115 2VVL FAD 4.79042
116 5K4W THR 4.79042
117 2VVM FAD 4.79042
118 5K4W NAI 4.79042
119 3GGO NAI 4.79042
120 3GGO ENO 4.79042
121 1KNR FAD 4.79042
122 4AT0 FAD 4.79042
123 5WYZ 7VF 4.79042
124 1FRB ZST 4.79042
125 4WZ8 3W7 4.79042
126 3NKS FAD 4.79042
127 6CI9 NAP 4.79042
128 5TS5 FAD 4.79042
129 2J9C ATP 5.04202
130 5A96 GTP 5.38922
131 2GMH FAD 5.38922
132 2CDC XYP 5.38922
133 2CDC NAP 5.38922
134 2CDC XYS 5.38922
135 2IVD FAD 5.38922
136 1Z45 NAD 5.38922
137 5L4S NAP 5.38922
138 5L4S 6KX 5.38922
139 5ZZ6 NAD 5.38922
140 4MP8 MLI 5.38922
141 4MP8 NAD 5.38922
142 6F7L FAD 5.38922
143 5J60 FAD 5.38922
144 5K5Z ANP 5.38922
145 3C6K SPD 5.38922
146 1PZG A3D 5.38922
147 5ZYN FAD 5.38922
148 1KJ8 ATP 5.38922
149 1KJ8 GAR 5.38922
150 3C6K MTA 5.38922
151 2Q1W NAD 5.38922
152 2VYN NAD 5.38922
153 1WPQ NAD 5.38922
154 4IV9 FAD 5.38922
155 3QV1 NAD 5.38922
156 3LU1 NAD 5.38922
157 1XIM XYL 5.38922
158 3FPZ AHZ 5.38922
159 1GXU 2HP 5.49451
160 5F1H 5U6 5.69106
161 6A3J NAI 5.98802
162 5N6C NAD 5.98802
163 1T26 GBD 5.98802
164 1T26 NAI 5.98802
165 6BWL NAD 5.98802
166 3ZNN FAD 5.98802
167 3ZNN 4WL 5.98802
168 3FV1 DYH 5.98802
169 2XVE FAD 5.98802
170 2VHW NAI 5.98802
171 1S7N COA 5.98802
172 2XVF FAD 5.98802
173 1CER NAD 5.98802
174 3I6I NDP 5.98802
175 6AM8 PLT 5.98802
176 1HYH NAD 5.98802
177 5W3K NDP 5.98802
178 5W3K 9TY 5.98802
179 1REO FAD 5.98802
180 4KVL PLM 5.98802
181 1E6E FAD 5.98802
182 2D3N GLC GLC GLC 6.58683
183 3UOY NAP 6.58683
184 3UOY FAD 6.58683
185 1T3Q MCN 6.58683
186 1GPE FAD 6.58683
187 3A4V NAD 6.58683
188 3A4V PYR 6.58683
189 5Z6T NAP 6.58683
190 2IID PHE 6.58683
191 2IID FAD 6.58683
192 1V8B NAD 6.58683
193 5T2U NAP 6.58683
194 1CX4 CMP 6.58683
195 5A1T OXM 6.58683
196 5GVL PLG 6.58683
197 5GVL GI8 6.58683
198 4QWT ACD 6.58683
199 3AXB FAD 6.58683
200 5OCM NAP 6.58683
201 1J0X NAD 6.58683
202 5A1T NAI 6.58683
203 5X2N ALA 6.58683
204 1T90 NAD 6.58683
205 2II3 CAO 6.58683
206 2VZ6 FEF 6.58683
207 1DSS NAD 6.58683
208 6AA8 NAD 6.58683
209 4G5H NAP 7.18563
210 4G5H UD7 7.18563
211 5XNC N4P 7.18563
212 1EK6 UPG 7.18563
213 2C6Q NDP 7.18563
214 3EYA FAD 7.18563
215 2RGH FAD 7.18563
216 1EK6 NAI 7.18563
217 2PZM UDP 7.18563
218 2PZM NAD 7.18563
219 2EV9 NAP 7.18563
220 2EV9 SKM 7.18563
221 5FI3 NAP 7.18563
222 5ZI2 NAD 7.18563
223 1TB4 PEJ 7.18563
224 5ZI2 ADP 7.18563
225 3VPH OXM 7.18563
226 1GZ4 ATP 7.18563
227 4KQW NAP 7.18563
228 1H5Q NAP 7.18563
229 3WXB NDP 7.18563
230 1YKJ FAD 7.18563
231 2GJP MAL 7.78443
232 5J5Z FAD 7.78443
233 3IID APR 7.78443
234 3U2U UDP 7.78443
235 2F7A BEZ 7.78443
236 1LDN NAD 7.78443
237 3A7R LAQ 7.78443
238 5U5G NAP 7.78443
239 4CNK FAD 7.78443
240 2B4Q NAP 7.78443
241 4XQC NAD 7.78443
242 4XQC 13D 7.78443
243 3HU3 AGS 7.78443
244 1CF2 NAP 7.78443
245 3LZW FAD 7.78443
246 1M9H NAD 7.78443
247 5OJI ISN 7.78443
248 4GA6 AMP 7.78443
249 5OJI NAP 7.78443
250 3WLE NAD 7.91789
251 1PVN MZP 7.97872
252 2VOH CIT 8.28025
253 6G9I CXX 8.38323
254 4MO2 FDA 8.38323
255 2RAB NAD 8.38323
256 2RAB FAD 8.38323
257 4MO2 FAD 8.38323
258 2GZ3 NAP 8.38323
259 4Z24 FAD 8.38323
260 5VZ0 ADP 8.38323
261 5HSA FAS 8.98204
262 3K5I AIR 8.98204
263 4CYI ATP 8.98204
264 1Z82 NDP 8.98204
265 1VL8 NAP 8.98204
266 5FJN FAD 8.98204
267 4E5N NAD 8.98204
268 4Q9N NAI 8.98204
269 6F97 FAD 9.58084
270 1I8T FAD 9.58084
271 2A92 NAI 9.58084
272 1RYI GOA 9.58084
273 4YSX FAD 9.58084
274 6ARJ SAH 9.58084
275 6ARJ BW4 9.58084
276 4ZRN UPG 9.58084
277 3HAD NAD 9.58084
278 1QM5 PLP 9.58084
279 4JUI EGR 9.58084
280 4BVA NDP 9.58084
281 4ZRN NAD 9.58084
282 1RYI FAD 9.58084
283 2BRY FAD 9.58084
284 5EYK 5U5 10.1796
285 2WET FAD 10.1796
286 4C2V YJA 10.1796
287 1RSG FAD 10.1796
288 2GAG FAD 10.1796
289 1YY5 FAD 10.1796
290 1C1X NAD 10.1796
291 4C2W ANP 10.1796
292 3P13 RIP 10.4167
293 5LXT GDP 10.4895
294 3RYC GTP 10.4895
295 2QRK AMP 10.7784
296 3HRD MCN 10.7784
297 3CR3 ADP 10.7784
298 5SXS NIZ 10.7784
299 2I6A 5I5 10.7784
300 3ZV6 NAD 10.7784
301 4P6C RES 10.7784
302 1GY8 NAD 11.3772
303 4IPE ANP 11.3772
304 3NYC FAD 11.3772
305 3NYC IAR 11.3772
306 4J4H 1J1 11.3772
307 4J4H NAI 11.3772
308 3PNL ADP 11.3772
309 5NUF NAD 11.976
310 1GUZ NAD 11.976
311 2HJR APR 11.976
312 1U7Z PMT 12.5749
313 1WP4 NDP 12.5749
314 1ZBQ NAD 12.5749
315 5ODQ FAD 12.8571
316 5TVM PUT 12.9412
317 1KEW NAD 13.1737
318 1KEW TYD 13.1737
319 3RFV NAI 13.1737
320 1V59 FAD 13.1737
321 1I06 TZL 13.1737
322 1LDM NAD 13.7725
323 4LRZ ADP 13.7725
324 2AMT GPP 13.7725
325 5UAO FAD 14.3713
326 2ZMF CMP 14.9701
327 5MY8 RXZ 14.9701
328 2R4J 13P 15.5689
329 2R4J FAD 15.5689
330 1E3I CXF 15.5689
331 2J5V PCA 16.1677
332 1SC6 NAD 16.1677
333 4U7W NDP 16.1677
334 1YKD CMP 17.3653
335 4R5M NAP 17.3653
336 4R5M 4NO 17.3653
337 4ZOH MCN 17.3653
338 5W10 CMP 17.9641
339 2ZJ1 NAD 17.9641
340 2ZJ1 ARJ 17.9641
341 4R1S NAP 19.1617
342 4AP3 FAD 20.3593
343 4AP3 NAP 20.3593
344 5ZBC FAD 20.9581
345 5XH2 NPO 22.7545
346 2YMZ LAT 23.8462
347 1PR9 NAP 26.3473
348 1U8V FAD 31.7365
349 4MN7 SME 36.9128
Pocket No.: 2; Query (leader) PDB : 3MMH; Ligand: SME; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 3mmh.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2P53 NNG 1.79641
2 5DH3 5BS 1.79641
3 4EWH T77 2.39521
4 3MI2 PFU 2.99401
5 4HKP TKW 2.99401
6 5XEG AKG 2.99401
7 2BVL UDP 2.99401
8 2BVL GLC 2.99401
9 5APG EEM 3.59281
10 5ESO TDP 3.59281
11 5ESO ISC 3.59281
12 4AG8 AXI 3.59281
13 4ITH RCM 3.59281
14 4N14 WR7 3.59281
15 1A78 TDG 3.73134
16 6CMJ F6J 4.19162
17 4K26 SFF 4.19162
18 4B1L FRU 4.24242
19 5A5W GUO 4.79042
20 2OAT PFM 4.79042
21 3UMV FAD 4.79042
22 3VOT ADP 4.79042
23 3BY8 MLT 4.92958
24 4CYD CMP 5.38922
25 2GMH UQ5 5.38922
26 3WUD GLC GAL 5.88235
27 4UAL 3FV 5.98802
28 3G5D 1N1 5.98802
29 6AMI TRP 5.98802
30 4R6W SAH 5.98802
31 2V7O DRN 6.58683
32 4PSB GA3 7.09677
33 2PI8 NAG NAG NAG NAG NAG NAG 7.18563
34 5T46 MGP 7.18563
35 1J0D 5PA 8.38323
36 3TXO 07U 8.38323
37 1DZK PRZ 8.9172
38 1U1I NAD 9.58084
39 4D9M 0JO 9.58084
40 5YSQ INS 11.976
41 2I7C AAT 12.5749
42 2Q1S NAI 16.7665
43 6C2Z P1T 16.7665
44 4GJ3 0XP 16.7665
45 4EUU BX7 26.9461
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