Receptor
PDB id Resolution Class Description Source Keywords
4L2Z 2.49 Å EC: 2.5.1.6 CRYSTAL STRUCTURE OF S-ADENOSYLMETHIONINE SYNTHETASE FROM SU SOLFATARICUS COMPLEXED WITH SAE AND PPI SULFOLOBUS SOLFATARICUS STRUCTURAL GENOMICS PSI-BIOLOGY PROTEIN STRUCTURE INITIATIENZYME DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO ADENOSYLMETHIONINE SYNTHASE TRANSFERASE
Ref.: UNDERSTANDING MOLECULAR RECOGNITION OF PROMISCUITY THERMOPHILIC METHIONINE ADENOSYLTRANSFERASE SMAT FR SULFOLOBUS SOLFATARICUS. FEBS J. V. 281 4224 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:504;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
DPO B:502;
 Invalid;
 none;
 submit data
173.943 O7 P2 [O-]P...
S7M B:501;
 Valid;
 none;
 submit data
413.472 C16 H25 N6 O5 S CC[S+...
PO4 B:503;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L7I 2.19 Å EC: 2.5.1.6 CRYSTAL STRUCTURE OF S-ADENOSYLMETHIONINE SYNTHASE FROM SULF SOLFATARICUS COMPLEXED WITH SAM AND PPI SULFOLOBUS SOLFATARICUS STRUCTURAL GENOMICS PSI-BIOLOGY PROTEIN STRUCTURE INITIATIENZYME DISCOVERY FOR NATURAL PRODUCT BIOSYNTHESIS NATPRO TRANSFERASE
Ref.: UNDERSTANDING MOLECULAR RECOGNITION OF PROMISCUITY THERMOPHILIC METHIONINE ADENOSYLTRANSFERASE SMAT FR SULFOLOBUS SOLFATARICUS. FEBS J. V. 281 4224 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4L2Z - S7M C16 H25 N6 O5 S CC[S+](CC[....
2 4L7I - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 4K0B - SAM C15 H22 N6 O5 S C[S@@+](CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4L2Z - S7M C16 H25 N6 O5 S CC[S+](CC[....
2 4L7I - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 4K0B - SAM C15 H22 N6 O5 S C[S@@+](CC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4L2Z - S7M C16 H25 N6 O5 S CC[S+](CC[....
2 4L7I - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 4K0B - SAM C15 H22 N6 O5 S C[S@@+](CC....
4 6S83 - MDN C H6 O6 P2 C(P(=O)(O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: S7M; Similar ligands found: 247
No: Ligand ECFP6 Tc MDL keys Tc
1 S7M 1 1
2 SAM 0.670455 0.945946
3 EU9 0.656863 0.809524
4 SMM 0.648352 0.934211
5 GEK 0.62766 0.931507
6 M2T 0.6125 0.828947
7 SA8 0.611111 0.893333
8 EEM 0.608696 0.894737
9 SFG 0.606742 0.875
10 5X8 0.588889 0.888889
11 0UM 0.587629 0.857143
12 SAI 0.586957 0.878378
13 SAH 0.586957 0.916667
14 S4M 0.586207 0.884615
15 62X 0.565657 0.860759
16 K15 0.56 0.907895
17 XYA 0.544304 0.773333
18 RAB 0.544304 0.773333
19 ADN 0.544304 0.773333
20 5CD 0.54321 0.783784
21 A4D 0.54321 0.797297
22 EP4 0.542169 0.779221
23 3DH 0.534884 0.875
24 5N5 0.530864 0.773333
25 KH3 0.522936 0.896104
26 HY8 0.522523 0.822785
27 DTA 0.517647 0.789474
28 6RE 0.516854 0.78481
29 KB1 0.514286 0.833333
30 KYE 0.514019 0.802469
31 MTA 0.511628 0.824324
32 NEC 0.511111 0.773333
33 DSZ 0.509804 0.703297
34 KXW 0.509091 0.844156
35 5AS 0.505376 0.666667
36 A5A 0.50505 0.688889
37 SXZ 0.504762 0.87013
38 HZ2 0.504505 0.822785
39 SSA 0.5 0.684783
40 GJV 0.5 0.775
41 GSU 0.495238 0.722222
42 LSS 0.495146 0.688172
43 AMO 0.495146 0.746988
44 VMS 0.49505 0.673913
45 54H 0.49505 0.673913
46 5AL 0.494949 0.743902
47 NVA LMS 0.490385 0.736264
48 53H 0.490196 0.666667
49 TSB 0.490196 0.681319
50 5CA 0.490196 0.684783
51 QA7 0.490196 0.717647
52 KG4 0.489583 0.714286
53 ABM 0.48913 0.731707
54 J7C 0.48913 0.772152
55 45A 0.48913 0.731707
56 LMS 0.488889 0.666667
57 A 0.488889 0.707317
58 AMP 0.488889 0.707317
59 NWW 0.488095 0.739726
60 OZP 0.486726 0.844156
61 9ZA 0.485437 0.709302
62 9ZD 0.485437 0.709302
63 SRP 0.485149 0.746988
64 A3S 0.484211 0.813333
65 AN2 0.484211 0.682353
66 SON 0.484211 0.746988
67 AMP MG 0.483516 0.7375
68 NWQ 0.483146 0.743243
69 KAA 0.481132 0.698925
70 4AD 0.480769 0.759036
71 NSS 0.480769 0.703297
72 52H 0.480392 0.666667
73 V2G 0.48 0.701149
74 CA0 0.479167 0.714286
75 AP2 0.478723 0.705882
76 A12 0.478723 0.705882
77 N5O 0.478261 0.789474
78 N37 0.478261 0.828947
79 ME8 0.476636 0.797619
80 TXA 0.476636 0.72619
81 NB8 0.476636 0.72093
82 AHX 0.47619 0.701149
83 Y3J 0.47619 0.706667
84 8LQ 0.475728 0.746988
85 G5A 0.474747 0.684783
86 VRT 0.474747 0.842105
87 A3T 0.474227 0.8
88 F0P 0.474138 0.844156
89 Q2M 0.474138 0.846154
90 A3N 0.473118 0.766234
91 A2D 0.473118 0.690476
92 ZAS 0.472527 0.769231
93 8QN 0.471154 0.743902
94 8LH 0.470588 0.72619
95 PRX 0.469388 0.73494
96 A7D 0.46875 0.851351
97 N5A 0.468085 0.786667
98 SRA 0.467391 0.694118
99 LAD 0.46729 0.752941
100 F2R 0.466667 0.7
101 TT8 0.466019 0.917808
102 8LE 0.465347 0.717647
103 MHZ 0.463918 0.804878
104 ADX 0.463918 0.666667
105 AU1 0.463918 0.674419
106 M33 0.463918 0.702381
107 5AD 0.463415 0.75
108 MAO 0.463158 0.783133
109 BA3 0.463158 0.690476
110 AOC 0.462366 0.776316
111 A3G 0.462366 0.802632
112 DSH 0.462366 0.842105
113 DAL AMP 0.461538 0.765432
114 Q34 0.461538 0.802469
115 YLC 0.461538 0.755814
116 U4Y 0.46087 0.88
117 YLP 0.46087 0.77907
118 7MD 0.460177 0.715909
119 SO8 0.46 0.792208
120 XAH 0.459459 0.715909
121 YSA 0.459459 0.684783
122 50T 0.459184 0.682353
123 ACP 0.459184 0.694118
124 AP5 0.458333 0.690476
125 B4P 0.458333 0.690476
126 ADP 0.458333 0.690476
127 LEU LMS 0.457944 0.733333
128 V47 0.456311 0.810811
129 GAP 0.455446 0.73494
130 APC 0.454545 0.705882
131 0XU 0.454545 0.824324
132 J4G 0.453704 0.759036
133 WAQ 0.453704 0.75
134 ADP MG 0.453608 0.728395
135 ADP BEF 0.453608 0.728395
136 AT4 0.453608 0.686047
137 PAJ 0.45283 0.693182
138 8PZ 0.45045 0.684783
139 APC MG 0.45 0.731707
140 Q2V 0.45 0.833333
141 RBY 0.45 0.72619
142 AD9 0.45 0.674419
143 ADV 0.45 0.72619
144 NVA 2AD 0.45 0.855263
145 PTJ 0.449541 0.701149
146 YLB 0.449153 0.758621
147 7MC 0.449153 0.738636
148 D3Y 0.447619 0.792208
149 8X1 0.447619 0.680851
150 ARG AMP 0.447368 0.727273
151 ANP MG 0.446602 0.702381
152 3AM 0.445652 0.674699
153 OAD 0.444444 0.73494
154 ATP 0.444444 0.690476
155 HEJ 0.444444 0.690476
156 2VA 0.444444 0.779221
157 5SV 0.443396 0.761905
158 QXP 0.443396 0.67033
159 ANP 0.441176 0.674419
160 ACQ 0.441176 0.694118
161 7D7 0.440476 0.723684
162 AQP 0.44 0.690476
163 5FA 0.44 0.690476
164 APR 0.44 0.710843
165 AR6 0.44 0.710843
166 Q2P 0.439024 0.802469
167 FA5 0.4375 0.746988
168 3OD 0.436364 0.73494
169 9K8 0.436364 0.680851
170 1ZZ 0.436364 0.776471
171 A5D 0.435644 0.789474
172 AGS 0.435644 0.678161
173 ADP PO3 0.435644 0.728395
174 ATP MG 0.435644 0.728395
175 DLL 0.435185 0.722892
176 00A 0.435185 0.689655
177 2AM 0.434783 0.666667
178 AYB 0.434426 0.75
179 A22 0.433962 0.682353
180 KY2 0.433962 0.777778
181 B1U 0.433628 0.632653
182 MYR AMP 0.432432 0.797619
183 80F 0.432 0.7
184 BEF ADP 0.431373 0.710843
185 9X8 0.431193 0.717647
186 QXG 0.431193 0.663043
187 H1Q 0.43 0.719512
188 S8M 0.429907 0.831169
189 OOB 0.429907 0.722892
190 IOT 0.429752 0.711111
191 6YZ 0.428571 0.694118
192 3NZ 0.427273 0.78481
193 P5A 0.427273 0.691489
194 R2V 0.427273 0.67033
195 T99 0.427184 0.686047
196 TAT 0.427184 0.686047
197 8Q2 0.425 0.663158
198 HQG 0.424528 0.702381
199 FYA 0.423423 0.722892
200 JB6 0.423423 0.709302
201 AAT 0.423077 0.797468
202 MAP 0.420561 0.659091
203 KY5 0.419643 0.818182
204 ATF 0.419048 0.666667
205 ALF ADP 0.419048 0.678161
206 VO4 ADP 0.419048 0.694118
207 A3P 0.418367 0.686747
208 3UK 0.418182 0.714286
209 OMR 0.416667 0.767442
210 25A 0.416667 0.690476
211 OZV 0.416667 0.690476
212 WSA 0.416667 0.692308
213 K38 0.415929 0.7375
214 9SN 0.415929 0.681818
215 YLA 0.414634 0.719101
216 PR8 0.414414 0.744186
217 B5V 0.414414 0.705882
218 NX8 0.413462 0.807692
219 A1R 0.412844 0.709302
220 KYB 0.412844 0.777778
221 B5M 0.412281 0.717647
222 B5Y 0.412281 0.717647
223 48N 0.411765 0.741176
224 NWZ 0.411765 0.794872
225 BIS 0.410714 0.670455
226 SP1 0.410526 0.670588
227 RP1 0.410526 0.670588
228 JNT 0.409091 0.694118
229 K2W 0.408696 0.7875
230 K3H 0.408696 0.731707
231 7D5 0.408602 0.658824
232 4YB 0.40678 0.706522
233 DQV 0.40678 0.702381
234 OVE 0.40625 0.662791
235 A6D 0.405405 0.72619
236 TYM 0.404959 0.746988
237 649 0.404959 0.691489
238 A2P 0.40404 0.674699
239 K2K 0.401786 0.807692
240 KY8 0.401786 0.797468
241 7C5 0.401709 0.731707
242 KMQ 0.4 0.72619
243 ADQ 0.4 0.694118
244 YLY 0.4 0.770115
245 A3R 0.4 0.709302
246 6MD 0.4 0.763158
247 K3K 0.4 0.7375
Similar Ligands (3D)
Ligand no: 1; Ligand: S7M; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L7I; Ligand: SAM; 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: 4l7i.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4L7I; Ligand: SAM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4l7i.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback