Receptor
PDB id Resolution Class Description Source Keywords
3KMT 1.78 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF VSET/SAH/H3 TERNARY COMPLEX PARAMECIUM BURSARIA CHLORELLA VIRUS 1 SET DOMAIN TERNARY COMPLEX VIRAL PROTEIN
Ref.: DIMERIZATION OF A VIRAL SET PROTEIN ENDOWS ITS FUNC PROC.NATL.ACAD.SCI.USA V. 107 18433 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ARG MLZ SER ALA PRO ALA THR G:25;
H:25;
I:25;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
816.959 n/a O=C([...
SAH A:120;
B:120;
C:120;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KMT 1.78 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF VSET/SAH/H3 TERNARY COMPLEX PARAMECIUM BURSARIA CHLORELLA VIRUS 1 SET DOMAIN TERNARY COMPLEX VIRAL PROTEIN
Ref.: DIMERIZATION OF A VIRAL SET PROTEIN ENDOWS ITS FUNC PROC.NATL.ACAD.SCI.USA V. 107 18433 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3KMT - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3KMT - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3KMT - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA ARG MLZ SER ALA PRO ALA THR; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG MLZ SER ALA PRO ALA THR 1 1
2 THR PRO ARG ARG SER MLZ SER ALA 0.631148 0.985294
3 ALA ALA ARG KCR SER ALA PRO ALA 0.607407 0.898551
4 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.59854 0.901408
5 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.597122 0.913043
6 ALA MET ALA PRO ARG THR LEU LEU LEU 0.558824 0.942857
7 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.521739 0.941176
8 SER ALA PRO ASP THR ARG PRO ALA 0.521739 0.914286
9 LYS PRO VAL LEU ARG THR ALA 0.517986 0.898551
10 CYS THR PRO SER ARG 0.515625 0.884058
11 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.514286 0.842857
12 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.513158 0.929577
13 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.512821 0.779412
14 SER PRO LYS ARG ILE ALA 0.51145 0.869565
15 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.507143 0.9
16 5JP PRO LYS ARG ILE ALA 0.5 0.911765
17 ARG VAL ALA SER PRO THR SER GLY VAL 0.5 0.885714
18 ARG PRO LYS ARG ILE ALA 0.5 0.84058
19 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.496774 0.863014
20 ALA ARG MLZ SER THR GLY GLY ALY 0.489209 0.826087
21 GLU ARG THR ILE PRO ILE THR ARG GLU 0.489051 0.898551
22 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.488722 0.782609
23 MET CYS PRO ARG MET THR ALA VAL MET 0.486667 0.942857
24 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.486301 0.830986
25 ARG ARG ARG GLU ARG SER PRO THR ARG 0.475524 0.898551
26 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.475177 0.9
27 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.471831 0.871429
28 ALA PRO ASP THR ARG PRO ALA PRO 0.471014 0.9
29 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.470968 0.77027
30 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.465116 0.857143
31 ALA PHE ARG ILE PRO LEU THR ARG 0.464052 0.875
32 ARG VAL ALA SEP PRO THR SER GLY VAL 0.463576 0.815789
33 SER ARG ASP HIS SER ARG THR PRO MET 0.462963 0.905405
34 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.461538 0.768116
35 TYR PRO LYS ARG ILE ALA 0.459459 0.797297
36 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.458904 0.887324
37 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.458599 0.828947
38 ASN ARG PRO ILE LEU SER LEU 0.457746 0.861111
39 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.45625 0.887324
40 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.455782 0.9
41 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.455172 0.857143
42 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.454545 0.790123
43 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.453947 0.943662
44 ARG GLU ARG SER PRO THR ARG 0.453125 0.855072
45 ALA PRO ASP THR ARG PRO 0.452555 0.9
46 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.451613 0.875
47 VAL MET ALA PRO ARG THR LEU PHE LEU 0.45 0.916667
48 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.448276 0.844156
49 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.446667 0.84507
50 LEU PRO PHE GLU ARG ALA THR VAL MET 0.445783 0.890411
51 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.442424 0.831169
52 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.441989 0.780488
53 ARG ARG ALA SEP ALA PRO LEU PRO 0.44 0.802632
54 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.439716 0.814286
55 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.437909 0.876712
56 ASN LEU VAL PRO SER VAL ALA THR VAL 0.43662 0.802817
57 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.434783 0.780488
58 DPN PRO DAR DTH NH2 0.433824 0.828571
59 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.433333 0.828947
60 LEU PRO PHE GLU ARG ALA THR ILE MET 0.431953 0.878378
61 3BY PRO LYS ARG ILE ALA 0.431507 0.885714
62 PRO SER ILE ASP ARG SER THR LYS PRO 0.43038 0.901408
63 ALA ARG THR M3L GLN THR ALA ARG 0.42963 0.805556
64 ALA ARG SER HIS SEP TYR PRO ALA 0.427711 0.756098
65 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.425532 0.771429
66 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.423841 0.861111
67 GLN ALA SER TPO PRO ARG NIT 0.423313 0.72093
68 SER HIS PRO ARG PRO ILE ARG VAL 0.423077 0.851351
69 PRO PRO LYS ARG ILE ALA 0.421769 0.814286
70 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.420455 0.818182
71 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.419753 0.773333
72 ACE GLN GLU ARG GLU VAL PRO CYS 0.41958 0.802817
73 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.419355 0.691176
74 HIS HIS ALA SER PRO ARG LYS 0.417722 0.794521
75 ILE SER PRO ARG THR LEU ASP ALA TRP 0.41573 0.831169
76 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.414013 0.792208
77 LYS ARG ARG ARG HIS PRO SER GLY 0.411765 0.808219
78 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.411392 0.792208
79 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.411392 0.808219
80 ASN LEU VAL PRO THR VAL ALA THR VAL 0.408451 0.774648
81 VAL PRO LEU ARG PRO MET THR TYR 0.407407 0.88
82 GLN THR ALA ARG M3L SER THR GLY 0.406897 0.805556
83 VAL ALA ARG SER 0.40678 0.652174
84 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.405594 0.774648
85 ALA ARG 9AT 0.405405 0.676471
86 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.405229 0.819444
87 THR LYS PRO ARG 0.404762 0.779412
88 ALA ARG THR MLY GLN 0.40458 0.814286
89 PRO THR PRO SER ALA PRO VAL PRO LEU 0.404412 0.842857
90 LYS ARG ARG ARG HIS PRO SER 0.403974 0.791667
91 ARG ARG ARG GLU THR GLN VAL 0.403101 0.7
92 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.402778 0.805556
93 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.402778 0.774648
94 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.402685 0.774648
95 ACE ARG THR PRO SEP LEU PRO THR PIP 0.402597 0.820513
96 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.401274 0.789474
97 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.4 0.617647
98 ARG THR PRO SEP LEU PRO THR 0.4 0.815789
Ligand no: 2; Ligand: SAH; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 SAH 1 1
2 5X8 0.759494 0.969697
3 A7D 0.734177 0.926471
4 TT8 0.709302 0.970588
5 DSH 0.692308 0.914286
6 SXZ 0.692308 0.916667
7 DTA 0.666667 0.857143
8 3DH 0.662338 0.869565
9 S8M 0.655556 0.901408
10 SFG 0.635294 0.954545
11 SA8 0.62069 0.915493
12 EEM 0.617977 0.890411
13 MTA 0.615385 0.869565
14 SAI 0.613636 0.955882
15 S7M 0.586957 0.916667
16 36A 0.586538 0.90411
17 K15 0.583333 0.878378
18 ADN 0.573333 0.84058
19 RAB 0.573333 0.84058
20 XYA 0.573333 0.84058
21 62X 0.572917 0.855263
22 5CD 0.571429 0.852941
23 0UM 0.5625 0.876712
24 5N5 0.558442 0.84058
25 A4D 0.551282 0.867647
26 SAM 0.537634 0.916667
27 SMM 0.536842 0.88
28 SSA 0.536842 0.712644
29 KB1 0.534653 0.902778
30 A5D 0.532609 0.857143
31 SIB 0.53125 0.928571
32 EP4 0.530864 0.819444
33 DSZ 0.530612 0.732558
34 GSU 0.53 0.752941
35 A 0.529412 0.763158
36 LMS 0.529412 0.694118
37 AMP 0.529412 0.763158
38 5CA 0.525773 0.712644
39 ME8 0.524752 0.8125
40 M2T 0.52439 0.821918
41 6RE 0.523256 0.824324
42 GJV 0.522727 0.813333
43 AAT 0.515789 0.863014
44 LSS 0.515152 0.696629
45 KAA 0.514852 0.727273
46 J7C 0.511364 0.835616
47 A5A 0.510417 0.697674
48 SON 0.505495 0.805195
49 SRP 0.505155 0.805195
50 F0P 0.504505 0.915493
51 54H 0.5 0.681818
52 VMS 0.5 0.681818
53 ADX 0.5 0.694118
54 CA0 0.5 0.769231
55 AMO 0.5 0.805195
56 5AL 0.5 0.779221
57 KH3 0.5 0.866667
58 NVA LMS 0.49505 0.707865
59 AHX 0.49505 0.753086
60 TSB 0.494949 0.689655
61 53H 0.494949 0.674157
62 G5A 0.494737 0.712644
63 ABM 0.494382 0.74359
64 A2D 0.494382 0.74359
65 ZAS 0.494253 0.808219
66 A6D 0.490196 0.759494
67 8QN 0.49 0.779221
68 GEK 0.49 0.956522
69 GAP 0.489583 0.769231
70 AN2 0.48913 0.734177
71 A3S 0.48913 0.884058
72 S4M 0.488889 0.831169
73 SRA 0.488636 0.746835
74 LAD 0.485437 0.810127
75 52H 0.484848 0.674157
76 A12 0.483516 0.759494
77 BA3 0.483516 0.74359
78 AP2 0.483516 0.759494
79 NEC 0.483146 0.788732
80 AOC 0.483146 0.842857
81 Y3J 0.481481 0.768116
82 VRT 0.479167 0.861111
83 50T 0.478723 0.734177
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 5AS 0.478261 0.655556
87 AP5 0.478261 0.74359
88 A3N 0.477778 0.830986
89 YSA 0.476636 0.712644
90 XAH 0.476636 0.768293
91 0XU 0.473684 0.897059
92 AT4 0.473118 0.7375
93 WAQ 0.471154 0.807692
94 NSS 0.470588 0.712644
95 5AD 0.468354 0.791045
96 AU1 0.468085 0.725
97 M33 0.468085 0.734177
98 MAO 0.467391 0.797468
99 TXA 0.466667 0.759494
100 NB8 0.466667 0.775
101 A3G 0.466667 0.871429
102 3AM 0.465909 0.727273
103 DAL AMP 0.465347 0.779221
104 8X1 0.465347 0.707865
105 A3T 0.463158 0.842857
106 ATP 0.463158 0.74359
107 HEJ 0.463158 0.74359
108 ACP 0.463158 0.746835
109 7D7 0.4625 0.785714
110 LEU LMS 0.461538 0.688889
111 9ZA 0.460784 0.740741
112 9ZD 0.460784 0.740741
113 5FA 0.458333 0.74359
114 AQP 0.458333 0.74359
115 AR6 0.458333 0.766234
116 APC 0.458333 0.759494
117 APR 0.458333 0.766234
118 PRX 0.458333 0.746835
119 F2R 0.457627 0.75
120 IOT 0.456897 0.761905
121 4AD 0.456311 0.794872
122 PAJ 0.456311 0.722892
123 WSA 0.45614 0.72093
124 YAP 0.453704 0.794872
125 8PZ 0.453704 0.712644
126 FA5 0.453704 0.805195
127 ADP PO3 0.453608 0.763158
128 ADV 0.453608 0.782051
129 NVA 2AD 0.453608 0.849315
130 SAP 0.453608 0.728395
131 AGS 0.453608 0.728395
132 RBY 0.453608 0.782051
133 AD9 0.453608 0.725
134 PTJ 0.45283 0.731707
135 MHZ 0.452632 0.797468
136 00A 0.451923 0.740741
137 A3P 0.451613 0.74026
138 YLP 0.451327 0.771084
139 7MD 0.45045 0.768293
140 ALF ADP 0.45 0.707317
141 ADP ALF 0.45 0.707317
142 2VA 0.447917 0.819444
143 OOB 0.446602 0.779221
144 ANP 0.444444 0.725
145 T99 0.444444 0.7375
146 ACQ 0.444444 0.746835
147 TAT 0.444444 0.7375
148 P5A 0.443396 0.719101
149 7D5 0.443182 0.708861
150 A1R 0.442308 0.7625
151 YLC 0.439655 0.790123
152 2AM 0.438202 0.717949
153 DLL 0.438095 0.779221
154 ARG AMP 0.4375 0.759036
155 A22 0.436893 0.734177
156 D3Y 0.436893 0.859155
157 ATF 0.435644 0.716049
158 MYR AMP 0.435185 0.746988
159 80F 0.434426 0.75
160 SO8 0.434343 0.808219
161 OAD 0.433962 0.769231
162 3UK 0.433962 0.769231
163 TAD 0.433628 0.765432
164 25A 0.432692 0.74359
165 6YZ 0.431373 0.746835
166 VO4 ADP 0.431373 0.734177
167 ADP VO4 0.431373 0.734177
168 9SN 0.431193 0.731707
169 TYM 0.431034 0.805195
170 B5V 0.429907 0.759494
171 PR8 0.429907 0.8
172 ADQ 0.428571 0.746835
173 YLB 0.42735 0.771084
174 9K8 0.425926 0.67033
175 1ZZ 0.425926 0.746988
176 FYA 0.425926 0.779221
177 3OD 0.425926 0.769231
178 PPS 0.425743 0.674419
179 MAP 0.423077 0.707317
180 A2P 0.421053 0.727273
181 4YB 0.421053 0.735632
182 9X8 0.420561 0.75
183 ADP BMA 0.420561 0.746835
184 TYR AMP 0.419643 0.794872
185 5SV 0.419048 0.731707
186 3NZ 0.416667 0.824324
187 YLA 0.416667 0.771084
188 8Q2 0.415254 0.688889
189 A3R 0.415094 0.7625
190 B5Y 0.414414 0.75
191 B5M 0.414414 0.75
192 48N 0.413793 0.753086
193 LPA AMP 0.413793 0.768293
194 AYB 0.413223 0.761905
195 ACK 0.413043 0.710526
196 QQY 0.413043 0.696203
197 BIS 0.412844 0.719512
198 JB6 0.412844 0.7625
199 PAP 0.41 0.730769
200 DQV 0.408696 0.75641
201 OVE 0.408602 0.7125
202 AMP DBH 0.40708 0.746835
203 4UV 0.40708 0.75
204 3AD 0.406977 0.852941
205 AF3 ADP 3PG 0.40678 0.743902
206 OMR 0.40678 0.738095
207 LAQ 0.405172 0.768293
208 A A 0.40367 0.74359
209 7C5 0.403509 0.789474
210 7MC 0.403361 0.75
211 4UU 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KMT; Ligand: SAH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3kmt.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5TUZ 7L6 36.9748
2 5TUZ SAM 36.9748
Pocket No.: 2; Query (leader) PDB : 3KMT; Ligand: SAH; 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: 3kmt.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KMT; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3kmt.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KMT; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3kmt.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3KMT; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3kmt.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3KMT; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3kmt.bio5) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3KMT; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3kmt.bio5) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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