Receptor
PDB id Resolution Class Description Source Keywords
3F9Y 1.5 Å EC: 2.1.1.43 STRUCTURAL INSIGHTS INTO LYSINE MULTIPLE METHYLATION BY SET METHYLTRANSFERASES, SET8-Y334F / H4-LYS20ME1 / ADOHCY HOMO SAPIENS METHYLTRANSFERASE HISTONE SET LYSINE CELL CYCLE CELL DICHROMATIN REGULATOR CHROMOSOMAL PROTEIN MITOSIS NUCLEUSREPRESSOR S-ADENOSYL-L-METHIONINE TRANSCRIPTION TRANSCRIREGULATION DNA-BINDING METHYLATION NUCLEOSOME CORE TRAN
Ref.: STRUCTURAL ORIGINS FOR THE PRODUCT SPECIFICITY OF S PROTEIN METHYLTRANSFERASES. PROC.NATL.ACAD.SCI.USA V. 105 20659 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP E:16;
F:16;
Valid;
Valid;
none;
none;
Kd = 32 uM
939.246 n/a O=C(N...
SAH A:801;
B:801;
Valid;
Valid;
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
3F9W 1.6 Å EC: 2.1.1.43 STRUCTURAL INSIGHTS INTO LYSINE MULTIPLE METHYLATION BY SET METHYLTRANSFERASES, SET8-Y334F / H4-LYS20 / ADOHCY HOMO SAPIENS METHYLTRANSFERASE HISTONE SET LYSINE ALTERNATIVE SPLICINCYCLE CELL DIVISION CHROMATIN REGULATOR CHROMOSOMAL PROTCOILED COIL MITOSIS NUCLEUS REPRESSOR S-ADENOSYL-L-METHTRANSCRIPTION TRANSCRIPTION REGULATION ACETYLATION DNA-BMETHYLATION NUCLEOSOME CORE TRANSFERASE
Ref.: STRUCTURAL ORIGINS FOR THE PRODUCT SPECIFICITY OF S PROTEIN METHYLTRANSFERASES. PROC.NATL.ACAD.SCI.USA V. 105 20659 2008
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3F9W Kd = 19 uM ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP n/a n/a
2 3F9Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 2BQZ Kd = 20 uM ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR n/a n/a
4 3F9X - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 1ZKK Kd = 33 uM ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP n/a n/a
6 3F9Y Kd = 32 uM ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3F9W Kd = 19 uM ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP n/a n/a
2 3F9Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 2BQZ Kd = 20 uM ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR n/a n/a
4 3F9X - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 1ZKK Kd = 33 uM ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP n/a n/a
6 3F9Y Kd = 32 uM ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3F9W Kd = 19 uM ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP n/a n/a
2 3F9Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 2BQZ Kd = 20 uM ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR n/a n/a
4 3F9X - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 1ZKK Kd = 33 uM ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP n/a n/a
6 3F9Y Kd = 32 uM ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 1 1
2 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.729508 0.913793
3 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.713178 0.95082
4 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.576159 0.84058
5 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.568493 0.84127
6 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.567568 0.80303
7 ALA ILE LEU HIS ARG LEU LEU GLN 0.559702 0.866667
8 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.559441 0.868852
9 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.556338 0.868852
10 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.535211 0.84375
11 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.531915 0.828125
12 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.531034 0.9
13 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.521739 0.741379
14 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.520548 0.830769
15 ARG HIS LYS ALY LEU MET PHE LYS 0.52027 0.934426
16 GLU LYS VAL HIS VAL GLN 0.503817 0.770492
17 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.496599 0.878788
18 LYS ARG ARG ARG HIS PRO SER 0.496504 0.724638
19 LYS GLY GLY ALA ALY ARG HIS ARG 0.493151 0.870968
20 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.492647 0.915254
21 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.489362 0.828125
22 ALA LYS PHE ARG HIS ASP 0.485507 0.78125
23 LYS ARG ARG ARG HIS PRO SER GLY 0.482993 0.694444
24 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.48 0.815385
25 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.471591 0.72973
26 PRO PRO LYS LYS LYS ARG LYS VAL 0.470085 0.741379
27 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.464968 0.816901
28 THR SER ARG HIS LYS ALY LEU MET ALA 0.464052 0.865672
29 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.461538 0.706897
30 TYR HIS SEP VAL VAL ARG TYR ALA 0.461039 0.684211
31 HIS HIS ALA SER PRO ARG LYS 0.458065 0.704225
32 SER HIS LYS ILE ASP ASN LEU ASP 0.452703 0.731343
33 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.452555 0.803279
34 ASN ARG LEU ILE LEU THR GLY 0.448819 0.693548
35 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.448276 0.8
36 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.440994 0.782609
37 ALA PRO ALA LEU ARG VAL VAL LYS 0.440945 0.733333
38 ARG HIS LYS FDL 0.440789 0.697368
39 LYS HIS LYS 0.440678 0.733333
40 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.433566 0.742424
41 LYS SER HIS GLN GLU 0.432836 0.666667
42 ARG ARG ARG VAL ARG 00S 0.429688 0.737705
43 ACE ARG HIS LYS ALY MCM 0.423077 0.688312
44 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.421384 0.757143
45 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.420635 0.734375
46 ASP ALA GLU PHE ARG HIS ASP SER 0.42 0.765625
47 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.418605 0.7
48 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.41844 0.738462
49 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.417647 0.783784
50 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.417582 0.773333
51 ALA ARG LYS ILE ASP ASN LEU ASP 0.416667 0.734375
52 SER ARG LYS ILE ASP ASN LEU ASP 0.414966 0.701493
53 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.413333 0.764706
54 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.411765 0.723077
55 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.411043 0.779412
56 ALA HIS ALA LYS ALA 0.410853 0.793103
57 PCA PHE ARG HIS ASP SER 0.410596 0.727273
58 GLY ALA ARG ALA HIS SER SER 0.407143 0.787879
59 SER ARG ASP HIS SER ARG THR PRO MET 0.405882 0.746667
60 ALA ARG THR LYS GLN THR ALA ARG 0.40458 0.646154
61 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.403226 0.640625
62 LYS ARG LYS 0.401709 0.666667
63 LEU LYS SER MLZ LYS GLY GLN SER THR TYR 0.401575 0.636364
64 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.401316 0.796875
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 : 3F9W; 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: 1) in the query (biounit: 3f9w.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3F9W; 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: 3f9w.bio4) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3F9W; 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: 3f9w.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3F9W; 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: 3f9w.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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