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Receptor
PDB id Resolution Class Description Source Keywords
1MJL 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE METHIONINE REPRESSOR MUTANT (Q44K) COMPLEX WITH THE COREPRESSOR SAM (S-ADENOSYL METHIONINE) FROM ESCHERICHIA C OLI ESCHERICHIA COLI METJ REPRESSOR SHEET-HELIX-HELIX SAM S-ADENOSYL METHIONINE TRANSCRIPTION REGULATION
Ref.: CRYSTALLOGRAPHIC STUDIES OF THE METHIONINE REPRESSOR-OPERATOR COMPLEX AND THE OC31 42KDA REPRESSOR THESIS, UNIVERSITY OF LEEDS 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAM A:200;
B:400;
Valid;
Valid;
none;
none;
submit data
398.437 C15 H22 N6 O5 S C[S@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CMC 1.8 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THREE DIMENSIONAL CRYSTAL STRUCTURES OF E. COLI MET REPRESSO WITHOUT COREPRESSOR ESCHERICHIA COLI DNA-BINDING REGULATORY PROTEIN
Ref.: THREE-DIMENSIONAL CRYSTAL STRUCTURES OF ESCHERICHIA REPRESSOR WITH AND WITHOUT COREPRESSOR. NATURE V. 341 705 1989
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1MJL - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 1CMC - SAM C15 H22 N6 O5 S C[S@@+](CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1MJL - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 1CMC - SAM C15 H22 N6 O5 S C[S@@+](CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1MJL - SAM C15 H22 N6 O5 S C[S@@+](CC....
2 1CMC - SAM C15 H22 N6 O5 S C[S@@+](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAM; Similar ligands found: 202
No: Ligand ECFP6 Tc MDL keys Tc
1 SAM 1 1
2 SMM 0.792683 0.96
3 S4M 0.6875 0.909091
4 S7M 0.670455 0.945946
5 M2T 0.636364 0.878378
6 GEK 0.612903 0.931507
7 SAI 0.571429 0.878378
8 ADN 0.565789 0.773333
9 RAB 0.565789 0.773333
10 XYA 0.565789 0.773333
11 5CD 0.564103 0.783784
12 EP4 0.5625 0.826667
13 SA8 0.56044 0.945205
14 SFG 0.555556 0.875
15 5X8 0.555556 0.888889
16 5N5 0.551282 0.773333
17 A4D 0.544304 0.797297
18 EEM 0.542553 0.945946
19 SAH 0.537634 0.916667
20 DTA 0.536585 0.789474
21 62X 0.535354 0.884615
22 MTA 0.53012 0.875
23 3DH 0.517647 0.849315
24 5AL 0.510417 0.743902
25 54H 0.510204 0.673913
26 VMS 0.510204 0.673913
27 0UM 0.51 0.857143
28 AMP 0.505747 0.707317
29 LMS 0.505747 0.666667
30 A 0.505747 0.707317
31 ABM 0.505618 0.753086
32 A5A 0.505155 0.688889
33 SON 0.5 0.746988
34 SSA 0.5 0.684783
35 6RE 0.5 0.78481
36 K15 0.5 0.883117
37 5AD 0.5 0.75
38 SRP 0.5 0.746988
39 LSS 0.49505 0.706522
40 CA0 0.494624 0.714286
41 A12 0.494505 0.705882
42 AP2 0.494505 0.705882
43 ME8 0.490385 0.841463
44 TSB 0.49 0.681319
45 53H 0.49 0.666667
46 DAL AMP 0.49 0.765432
47 5CA 0.49 0.684783
48 ACP 0.489362 0.694118
49 ADP 0.48913 0.690476
50 5AS 0.48913 0.648936
51 J7C 0.488889 0.772152
52 A2D 0.488889 0.690476
53 ZAS 0.488636 0.769231
54 9ZD 0.485149 0.729412
55 9ZA 0.485149 0.729412
56 8QN 0.485149 0.743902
57 GAP 0.484536 0.73494
58 AN2 0.483871 0.682353
59 A3S 0.483871 0.813333
60 A7D 0.483871 0.851351
61 GJV 0.483516 0.775
62 SRA 0.483146 0.694118
63 LAD 0.480769 0.752941
64 KAA 0.480769 0.698925
65 GSU 0.480769 0.722222
66 AMO 0.480392 0.746988
67 DSZ 0.480392 0.703297
68 52H 0.48 0.666667
69 M33 0.478723 0.722892
70 BA3 0.478261 0.690476
71 MAO 0.478261 0.82716
72 NEC 0.477778 0.75
73 AOC 0.477778 0.776316
74 DSH 0.477778 0.842105
75 SXZ 0.47619 0.894737
76 AHX 0.475728 0.701149
77 NVA LMS 0.475728 0.736264
78 Y3J 0.47561 0.706667
79 G5A 0.474227 0.684783
80 A3T 0.473684 0.8
81 B4P 0.473118 0.690476
82 AP5 0.473118 0.690476
83 A3N 0.472527 0.766234
84 KB1 0.471698 0.833333
85 PRX 0.46875 0.73494
86 APC 0.46875 0.705882
87 AT4 0.468085 0.686047
88 PAJ 0.466019 0.712644
89 4AD 0.466019 0.759036
90 RBY 0.463918 0.72619
91 ADP PO3 0.463918 0.728395
92 ADV 0.463918 0.72619
93 ADX 0.463158 0.666667
94 MHZ 0.463158 0.82716
95 AU1 0.463158 0.674419
96 YAP 0.462963 0.738095
97 TXA 0.462264 0.72619
98 NB8 0.462264 0.72093
99 A3G 0.461538 0.802632
100 VRT 0.459184 0.842105
101 XAH 0.458716 0.715909
102 YSA 0.458716 0.684783
103 HEJ 0.458333 0.690476
104 50T 0.458333 0.682353
105 ATP 0.458333 0.690476
106 LEU LMS 0.457143 0.717391
107 7D7 0.45679 0.723684
108 KH3 0.455357 0.871795
109 ACQ 0.454545 0.694118
110 AR6 0.453608 0.710843
111 APR 0.453608 0.710843
112 AQP 0.453608 0.690476
113 5FA 0.453608 0.690476
114 NSS 0.451923 0.703297
115 FA5 0.449541 0.746988
116 A5D 0.44898 0.789474
117 AD9 0.44898 0.674419
118 AGS 0.44898 0.678161
119 SAP 0.44898 0.678161
120 PTJ 0.448598 0.72093
121 YLB 0.448276 0.758621
122 YLP 0.447368 0.738636
123 8X1 0.446602 0.680851
124 D3Y 0.446602 0.792208
125 ADP ALF 0.445545 0.678161
126 ALF ADP 0.445545 0.678161
127 3AM 0.444444 0.674699
128 MYR AMP 0.444444 0.776471
129 OAD 0.443396 0.73494
130 2VA 0.443299 0.779221
131 S8M 0.442308 0.831169
132 OOB 0.442308 0.722892
133 TYR AMP 0.441441 0.759036
134 6YZ 0.441176 0.694118
135 ADP VO4 0.441176 0.702381
136 VO4 ADP 0.441176 0.702381
137 T99 0.44 0.686047
138 TAT 0.44 0.686047
139 ANP 0.44 0.674419
140 WAQ 0.439252 0.75
141 B5Y 0.436364 0.717647
142 8PZ 0.436364 0.684783
143 F0P 0.435897 0.844156
144 YLC 0.435897 0.755814
145 AAT 0.435644 0.797468
146 1ZZ 0.435185 0.755814
147 9K8 0.435185 0.663158
148 3OD 0.435185 0.73494
149 NVA 2AD 0.434343 0.855263
150 00A 0.433962 0.689655
151 DLL 0.433962 0.722892
152 ARG AMP 0.433628 0.727273
153 7MD 0.433628 0.715909
154 ATF 0.431373 0.666667
155 SO8 0.43 0.792208
156 3UK 0.429907 0.714286
157 A6D 0.429907 0.72619
158 9X8 0.429907 0.717647
159 F2R 0.429752 0.7
160 5SV 0.428571 0.741176
161 AMP DBH 0.428571 0.714286
162 TYM 0.42735 0.746988
163 WSA 0.42735 0.692308
164 9SN 0.427273 0.681818
165 AHZ 0.426087 0.755814
166 P5A 0.425926 0.691489
167 B5V 0.425926 0.705882
168 PR8 0.425926 0.744186
169 A A 0.425926 0.710843
170 3NZ 0.425926 0.807692
171 A1R 0.424528 0.709302
172 2A5 0.424242 0.674419
173 7MC 0.423729 0.719101
174 B5M 0.423423 0.717647
175 7D5 0.422222 0.658824
176 JB6 0.422018 0.709302
177 FYA 0.422018 0.722892
178 AYB 0.421488 0.75
179 A22 0.419048 0.682353
180 MAP 0.419048 0.659091
181 2AM 0.417582 0.666667
182 TAD 0.417391 0.712644
183 A3P 0.416667 0.686747
184 ADP BMA 0.416667 0.714286
185 25A 0.415094 0.690476
186 YLA 0.413223 0.719101
187 8Q2 0.411765 0.663158
188 A3R 0.411215 0.709302
189 ADQ 0.411215 0.694118
190 48N 0.410256 0.72093
191 0XU 0.41 0.824324
192 GA7 0.408696 0.72619
193 7D3 0.40625 0.643678
194 PAP 0.405941 0.678571
195 DQV 0.405172 0.702381
196 OVE 0.404255 0.662791
197 4UV 0.403509 0.697674
198 AF3 ADP 3PG 0.403361 0.712644
199 3AD 0.402299 0.783784
200 CMP 0.402062 0.691358
201 2BA 0.402062 0.682927
202 7C5 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CMC; Ligand: SAM; Similar sites found with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 1cmc.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 5N26 CPT None
3 2WOR 2AN None
4 5UC9 MYR None
5 1S8G DAO None
6 2VWA PTY None
7 5TVI O8N None
8 5AZC PGT None
9 3ZLR X0B None
10 5FH7 5XL None
11 2PX6 DH9 None
12 5ET3 60C None
13 1ID0 ANP None
14 3EYK EYK 2.88462
15 6GSG RCO 2.88462
16 1ZED PNP 2.88462
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.88462
18 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 3.84615
19 5Y02 HBX 3.84615
20 3TDC 0EU 4.80769
21 5V4R MGT 4.80769
22 1GEG GLC 4.80769
23 6CB2 OLC 4.80769
24 3NJQ NJQ 4.80769
25 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.76923
26 5CX8 TG6 5.76923
27 5IM3 DTP 5.76923
28 3AQT RCO 5.76923
29 4ZGM 32M 5.76923
30 5NM7 GLY 5.76923
31 2GJ5 VD3 5.76923
32 4MRP GSH 5.76923
33 3KPE TM3 5.88235
34 4RJD TFP 6.06061
35 5LX9 OLB 6.73077
36 3O01 DXC 6.73077
37 2YIV YIV 6.73077
38 1IUP ALQ 6.73077
39 2BHW XAT 6.73077
40 2E9L PLM 7.69231
41 2HHP FLC 7.69231
42 4V3I ASP LEU THR ARG PRO 7.69231
43 3NB0 G6P 7.69231
44 2BCG GER 7.69231
45 2O1V ADP 8.65385
46 5ZCO CHD 9.61539
47 4WGF HX2 9.61539
48 2Y69 CHD 9.61539
49 5Z84 CHD 9.61539
50 6CS9 PIO 9.7561
51 4I67 G G G RPC 10.3448
52 4DE3 DN8 10.5769
53 2Q8G AZX 10.5769
54 1OPK MYR 10.5769
55 6BMS POV 11.5385
56 6BR8 6OU 11.5385
57 1J78 OLA 11.5385
58 3W54 RNB 11.5385
59 4RW3 TDA 11.5385
60 5OLK DTP 12.5
61 4FE2 ASP 12.5
62 2IDO TMP 12.5
63 3B9Z CO2 13.4615
64 3CV2 COA 13.4615
65 5OSW DIU 14.4231
66 3X01 AMP 15.3846
67 5MZI FYK 15.3846
68 3RMK BML 16.3462
69 1NF8 BOG 17.3077
70 6CS8 F9Y 17.3077
71 4OGQ 7PH 18.2692
72 4TV1 36M 18.2692
73 4OGQ 1O2 18.2692
74 4OGQ 2WM 18.2692
75 2GWH PCI 19.2308
76 5W7B MYR 19.2308
77 4IA6 EIC 19.2308
78 3B6C SDN 23.0769
79 3KO0 TFP 24.7525
80 3OGN 3OG 25
Pocket No.: 2; Query (leader) PDB : 1CMC; Ligand: SAM; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 1cmc.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5N1X 8HH None
2 1GOJ ADP None
3 5XH2 NPO None
4 4Q0A 4OA None
5 3N5C GDP None
6 2VVG ADP None
7 5CHR 4NC None
8 2Y65 ADP None
9 4GAH 0ET 1.92308
10 1BG2 ADP 1.92308
11 1FX8 BOG 2.88462
12 1JI0 ATP 3.84615
13 3LRE ADP 4.80769
14 2NCD ADP 4.80769
15 4B9E FAH 5.76923
16 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 5.88235
17 2BHZ MAL 6.73077
18 6A20 ADP 6.73077
19 4PPF FLC 7.69231
20 5TSH ANP 7.69231
21 1T5C ADP 8.65385
22 4IBF 1D5 8.65385
23 1SJD NPG 10.5769
24 2IVD ACJ 11.5385
25 3HW5 AMP 12.5
26 5MTE BB2 14.4231
27 5XQL C2E 15.3846
28 5HV7 RBL 16.3462
29 4MGA 27L 18.2692
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