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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 4 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 4 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 (3)
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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S7M; Similar ligands found: 201
No: Ligand ECFP6 Tc MDL keys Tc
1 S7M 1 1
2 SAM 0.670455 0.945946
3 SMM 0.648352 0.934211
4 GEK 0.62766 0.931507
5 M2T 0.6125 0.828947
6 SA8 0.611111 0.893333
7 EEM 0.608696 0.894737
8 SFG 0.606742 0.875
9 5X8 0.588889 0.888889
10 0UM 0.587629 0.857143
11 SAI 0.586957 0.878378
12 SAH 0.586957 0.916667
13 S4M 0.586207 0.884615
14 62X 0.565657 0.860759
15 K15 0.56 0.907895
16 XYA 0.544304 0.773333
17 RAB 0.544304 0.773333
18 ADN 0.544304 0.773333
19 A4D 0.54321 0.797297
20 5CD 0.54321 0.783784
21 EP4 0.542169 0.779221
22 3DH 0.534884 0.875
23 5N5 0.530864 0.773333
24 KH3 0.522936 0.896104
25 DTA 0.517647 0.789474
26 6RE 0.516854 0.78481
27 KB1 0.514286 0.833333
28 MTA 0.511628 0.824324
29 NEC 0.511111 0.773333
30 DSZ 0.509804 0.703297
31 5AS 0.505376 0.666667
32 A5A 0.50505 0.688889
33 SXZ 0.504762 0.87013
34 SSA 0.5 0.684783
35 GJV 0.5 0.775
36 GSU 0.495238 0.722222
37 AMO 0.495146 0.746988
38 LSS 0.495146 0.688172
39 54H 0.49505 0.673913
40 VMS 0.49505 0.673913
41 5AL 0.494949 0.743902
42 NVA LMS 0.490385 0.736264
43 53H 0.490196 0.666667
44 TSB 0.490196 0.681319
45 5CA 0.490196 0.684783
46 ABM 0.48913 0.731707
47 J7C 0.48913 0.772152
48 LMS 0.488889 0.666667
49 AMP 0.488889 0.707317
50 A 0.488889 0.707317
51 9ZD 0.485437 0.709302
52 9ZA 0.485437 0.709302
53 SRP 0.485149 0.746988
54 AN2 0.484211 0.682353
55 A3S 0.484211 0.813333
56 SON 0.484211 0.746988
57 KAA 0.481132 0.698925
58 NSS 0.480769 0.703297
59 4AD 0.480769 0.759036
60 52H 0.480392 0.666667
61 CA0 0.479167 0.714286
62 AP2 0.478723 0.705882
63 A12 0.478723 0.705882
64 NB8 0.476636 0.72093
65 TXA 0.476636 0.72619
66 ME8 0.476636 0.797619
67 Y3J 0.47619 0.706667
68 AHX 0.47619 0.701149
69 VRT 0.474747 0.842105
70 G5A 0.474747 0.684783
71 A3T 0.474227 0.8
72 F0P 0.474138 0.844156
73 A3N 0.473118 0.766234
74 A2D 0.473118 0.690476
75 ZAS 0.472527 0.769231
76 LEU LMS 0.471698 0.698925
77 8QN 0.471154 0.743902
78 PRX 0.469388 0.73494
79 A7D 0.46875 0.851351
80 SRA 0.467391 0.694118
81 LAD 0.46729 0.752941
82 F2R 0.466667 0.7
83 TT8 0.466019 0.917808
84 AU1 0.463918 0.674419
85 ADX 0.463918 0.666667
86 M33 0.463918 0.702381
87 MHZ 0.463918 0.804878
88 5AD 0.463415 0.75
89 MAO 0.463158 0.783133
90 BA3 0.463158 0.690476
91 AOC 0.462366 0.776316
92 A3G 0.462366 0.802632
93 DSH 0.462366 0.842105
94 YLC 0.461538 0.755814
95 DAL AMP 0.461538 0.765432
96 YLP 0.46087 0.77907
97 7MD 0.460177 0.715909
98 SO8 0.46 0.792208
99 YSA 0.459459 0.684783
100 XAH 0.459459 0.715909
101 ACP 0.459184 0.694118
102 50T 0.459184 0.682353
103 B4P 0.458333 0.690476
104 AP5 0.458333 0.690476
105 ADP 0.458333 0.690476
106 GAP 0.455446 0.73494
107 APC 0.454545 0.705882
108 0XU 0.454545 0.824324
109 WAQ 0.453704 0.75
110 AT4 0.453608 0.686047
111 PAJ 0.45283 0.693182
112 8PZ 0.45045 0.684783
113 YAP 0.45045 0.738095
114 AD9 0.45 0.674419
115 RBY 0.45 0.72619
116 NVA 2AD 0.45 0.855263
117 ADV 0.45 0.72619
118 PTJ 0.449541 0.701149
119 7MC 0.449153 0.738636
120 YLB 0.449153 0.758621
121 D3Y 0.447619 0.792208
122 8X1 0.447619 0.680851
123 ARG AMP 0.447368 0.727273
124 3AM 0.445652 0.674699
125 HEJ 0.444444 0.690476
126 OAD 0.444444 0.73494
127 2VA 0.444444 0.779221
128 ATP 0.444444 0.690476
129 5SV 0.443396 0.761905
130 ACQ 0.441176 0.694118
131 ANP 0.441176 0.674419
132 7D7 0.440476 0.723684
133 AR6 0.44 0.710843
134 AQP 0.44 0.690476
135 5FA 0.44 0.690476
136 APR 0.44 0.710843
137 FA5 0.4375 0.746988
138 9K8 0.436364 0.680851
139 1ZZ 0.436364 0.776471
140 3OD 0.436364 0.73494
141 SAP 0.435644 0.678161
142 AGS 0.435644 0.678161
143 A5D 0.435644 0.789474
144 ADP PO3 0.435644 0.728395
145 DLL 0.435185 0.722892
146 00A 0.435185 0.689655
147 2AM 0.434783 0.666667
148 AYB 0.434426 0.75
149 A22 0.433962 0.682353
150 MYR AMP 0.432432 0.797619
151 80F 0.432 0.7
152 9X8 0.431193 0.717647
153 S8M 0.429907 0.831169
154 OOB 0.429907 0.722892
155 TYR AMP 0.429825 0.759036
156 IOT 0.429752 0.711111
157 6YZ 0.428571 0.694118
158 3NZ 0.427273 0.78481
159 P5A 0.427273 0.691489
160 T99 0.427184 0.686047
161 TAT 0.427184 0.686047
162 8Q2 0.425 0.663158
163 JB6 0.423423 0.709302
164 FYA 0.423423 0.722892
165 AAT 0.423077 0.797468
166 MAP 0.420561 0.659091
167 ADP ALF 0.419048 0.678161
168 ATF 0.419048 0.666667
169 ALF ADP 0.419048 0.678161
170 A3P 0.418367 0.686747
171 3UK 0.418182 0.714286
172 25A 0.416667 0.690476
173 WSA 0.416667 0.692308
174 OMR 0.416667 0.767442
175 9SN 0.415929 0.681818
176 ADP VO4 0.415094 0.702381
177 VO4 ADP 0.415094 0.702381
178 YLA 0.414634 0.719101
179 B5V 0.414414 0.705882
180 PR8 0.414414 0.744186
181 A1R 0.412844 0.709302
182 B5M 0.412281 0.717647
183 B5Y 0.412281 0.717647
184 48N 0.411765 0.741176
185 BIS 0.410714 0.670455
186 RP1 0.410526 0.670588
187 SP1 0.410526 0.670588
188 7D5 0.408602 0.658824
189 4YB 0.40678 0.706522
190 DQV 0.40678 0.702381
191 OVE 0.40625 0.662791
192 A6D 0.405405 0.72619
193 649 0.404959 0.691489
194 TYM 0.404959 0.746988
195 A2P 0.40404 0.674699
196 A A 0.401786 0.710843
197 7C5 0.401709 0.731707
198 YLY 0.4 0.770115
199 ADQ 0.4 0.694118
200 A3R 0.4 0.709302
201 6MD 0.4 0.763158
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: 4
This union binding pocket(no: 1) in the query (biounit: 4l7i.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3HQ9 OXL 2.02899
2 3BF8 MLA 4.70588
3 3KP6 SAL 5.96026
4 3V0H I3P 24.1888
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
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