Receptor
PDB id Resolution Class Description Source Keywords
1IM8 2.2 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF YECO FROM HAEMOPHILUS INFLUENZAE (HI031 METHYLTRANSFERASE WITH A BOUND S-ADENOSYLHOMOCYSTEINE HAEMOPHILUS INFLUENZAE RD METHYLTRANSFERASE ADENOSYLHOMOCYSTEINE STRUCTURAL GENOMICSHYPOTHETICAL PROTEIN STRUCTURE 2 FUNCTION PROJECT S2F TR
Ref.: CRYSTAL STRUCTURE OF YECO FROM HAEMOPHILUS INFLUENZ (HI0319) REVEALS A METHYLTRANSFERASE FOLD AND A BOU S-ADENOSYLHOMOCYSTEINE. PROTEINS V. 45 397 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:300;
B:301;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
SAI A:302;
B:303;
Valid;
Valid;
none;
none;
submit data
431.306 C14 H20 N6 O5 Se c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IM8 2.2 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF YECO FROM HAEMOPHILUS INFLUENZAE (HI031 METHYLTRANSFERASE WITH A BOUND S-ADENOSYLHOMOCYSTEINE HAEMOPHILUS INFLUENZAE RD METHYLTRANSFERASE ADENOSYLHOMOCYSTEINE STRUCTURAL GENOMICSHYPOTHETICAL PROTEIN STRUCTURE 2 FUNCTION PROJECT S2F TR
Ref.: CRYSTAL STRUCTURE OF YECO FROM HAEMOPHILUS INFLUENZ (HI0319) REVEALS A METHYLTRANSFERASE FOLD AND A BOU S-ADENOSYLHOMOCYSTEINE. PROTEINS V. 45 397 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 1IM8 - SAI C14 H20 N6 O5 Se c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 4IWN - GEK C16 H22 N6 O7 S c1nc(c2c(n....
2 1IM8 - SAI C14 H20 N6 O5 Se c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 4IWN - GEK C16 H22 N6 O7 S c1nc(c2c(n....
2 1IM8 - SAI C14 H20 N6 O5 Se c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAI; Similar ligands found: 205
No: Ligand ECFP6 Tc MDL keys Tc
1 SAI 1 1
2 SFG 0.654762 0.940298
3 SA8 0.62069 0.902778
4 SAH 0.613636 0.955882
5 EEM 0.6 0.930556
6 5X8 0.597701 0.926471
7 S7M 0.586957 0.878378
8 RAB 0.573333 0.828571
9 XYA 0.573333 0.828571
10 ADN 0.573333 0.828571
11 SAM 0.571429 0.878378
12 5CD 0.571429 0.84058
13 0UM 0.5625 0.864865
14 5N5 0.558442 0.828571
15 62X 0.556701 0.844156
16 A4D 0.551282 0.828571
17 K15 0.55102 0.866667
18 DTA 0.54321 0.819444
19 SMM 0.536842 0.844156
20 KB1 0.534653 0.890411
21 EP4 0.530864 0.808219
22 M2T 0.52439 0.786667
23 6RE 0.523256 0.813333
24 MTA 0.518072 0.830986
25 KH3 0.514019 0.855263
26 AMP 0.511628 0.753247
27 LMS 0.511628 0.666667
28 A 0.511628 0.753247
29 ABM 0.511364 0.734177
30 3DH 0.505882 0.830986
31 GJV 0.505618 0.802632
32 SON 0.505495 0.794872
33 SSA 0.505155 0.685393
34 SRP 0.505155 0.794872
35 AMO 0.5 0.794872
36 CA0 0.5 0.759494
37 VMS 0.5 0.655556
38 GSU 0.5 0.724138
39 5AL 0.5 0.769231
40 54H 0.5 0.655556
41 DSZ 0.5 0.704545
42 53H 0.494949 0.648352
43 5CA 0.494949 0.685393
44 A5A 0.494845 0.670455
45 50T 0.494624 0.746835
46 J7C 0.494382 0.824324
47 A2D 0.494382 0.734177
48 ZAS 0.494253 0.797297
49 GEK 0.49 0.915493
50 A3S 0.48913 0.871429
51 A7D 0.48913 0.885714
52 AN2 0.48913 0.725
53 S4M 0.488889 0.797468
54 SRA 0.488636 0.716049
55 KAA 0.485437 0.7
56 LAD 0.485437 0.8
57 NSS 0.485149 0.685393
58 LSS 0.485149 0.67033
59 ADX 0.483871 0.666667
60 M33 0.483871 0.725
61 A12 0.483516 0.75
62 AP2 0.483516 0.75
63 BA3 0.483516 0.734177
64 DSH 0.483146 0.875
65 AOC 0.483146 0.830986
66 Y3J 0.481481 0.757143
67 ME8 0.480769 0.780488
68 SXZ 0.480769 0.878378
69 AHX 0.480392 0.743902
70 NVA LMS 0.480392 0.681319
71 TSB 0.48 0.662921
72 G5A 0.479167 0.685393
73 AP5 0.478261 0.734177
74 5AS 0.478261 0.630435
75 ADP 0.478261 0.734177
76 B4P 0.478261 0.734177
77 F0P 0.477876 0.902778
78 A3N 0.477778 0.819444
79 8QN 0.475248 0.769231
80 GAP 0.474227 0.759494
81 0XU 0.473684 0.884058
82 AT4 0.473118 0.707317
83 52H 0.47 0.648352
84 5AD 0.468354 0.779412
85 AU1 0.468085 0.716049
86 MAO 0.467391 0.7875
87 FA5 0.46729 0.794872
88 YAP 0.46729 0.78481
89 TXA 0.466667 0.75
90 NB8 0.466667 0.765432
91 A3G 0.466667 0.859155
92 NEC 0.466667 0.777778
93 3AM 0.465909 0.717949
94 DAL AMP 0.465347 0.769231
95 ACP 0.463158 0.7375
96 HEJ 0.463158 0.734177
97 A3T 0.463158 0.830986
98 ATP 0.463158 0.734177
99 XAH 0.462963 0.759036
100 7D7 0.4625 0.774648
101 LEU LMS 0.461538 0.663043
102 OOB 0.460784 0.769231
103 9ZA 0.460784 0.731707
104 9ZD 0.460784 0.731707
105 5FA 0.458333 0.734177
106 PRX 0.458333 0.7375
107 AR6 0.458333 0.75641
108 AQP 0.458333 0.734177
109 APR 0.458333 0.75641
110 APC 0.458333 0.75
111 F2R 0.457627 0.741176
112 WAQ 0.457143 0.797468
113 4AD 0.456311 0.78481
114 PAJ 0.456311 0.714286
115 AAT 0.454545 0.826667
116 SAP 0.453608 0.698795
117 AGS 0.453608 0.698795
118 AD9 0.453608 0.7375
119 A5D 0.453608 0.819444
120 ADP PO3 0.453608 0.753247
121 RBY 0.453608 0.772152
122 ADV 0.453608 0.772152
123 9K8 0.45283 0.645161
124 PTJ 0.45283 0.722892
125 MHZ 0.452632 0.7875
126 YLC 0.452174 0.780488
127 00A 0.451923 0.731707
128 YLP 0.451327 0.761905
129 8X1 0.45098 0.681319
130 7MD 0.45045 0.759036
131 YSA 0.449541 0.685393
132 VRT 0.44898 0.849315
133 S8M 0.446602 0.863014
134 ACQ 0.444444 0.7375
135 TAT 0.444444 0.707317
136 ANP 0.444444 0.716049
137 T99 0.444444 0.707317
138 TT8 0.441176 0.928571
139 YLA 0.440678 0.761905
140 8PZ 0.440367 0.685393
141 YLB 0.439655 0.761905
142 48N 0.438596 0.743902
143 2AM 0.438202 0.708861
144 DLL 0.438095 0.769231
145 ARG AMP 0.4375 0.75
146 D3Y 0.436893 0.847222
147 A22 0.436893 0.725
148 MAP 0.436893 0.719512
149 A3P 0.43617 0.730769
150 ATF 0.435644 0.707317
151 ADP ALF 0.435644 0.719512
152 ALF ADP 0.435644 0.719512
153 80F 0.434426 0.72093
154 A6D 0.433962 0.728395
155 9X8 0.433962 0.719512
156 3UK 0.433962 0.759494
157 OAD 0.433962 0.759494
158 2VA 0.43299 0.808219
159 VO4 ADP 0.431373 0.746835
160 ADP VO4 0.431373 0.746835
161 6YZ 0.431373 0.7375
162 9SN 0.431193 0.722892
163 TYM 0.431034 0.794872
164 P5A 0.429907 0.692308
165 PR8 0.429907 0.790123
166 B5V 0.429907 0.75
167 7C5 0.428571 0.779221
168 A3R 0.428571 0.753086
169 A1R 0.428571 0.753086
170 B5Y 0.427273 0.740741
171 7D5 0.426966 0.7
172 FYA 0.425926 0.769231
173 1ZZ 0.425926 0.738095
174 3OD 0.425926 0.759494
175 AYB 0.425 0.752941
176 NVA 2AD 0.424242 0.837838
177 MYR AMP 0.422018 0.738095
178 IOT 0.420168 0.752941
179 SO8 0.42 0.797297
180 TYR AMP 0.419643 0.78481
181 25A 0.419048 0.734177
182 5SV 0.419048 0.722892
183 WSA 0.418803 0.693182
184 3NZ 0.416667 0.813333
185 ADQ 0.415094 0.7375
186 B5M 0.414414 0.740741
187 JB6 0.412844 0.731707
188 BIS 0.412844 0.710843
189 GA7 0.412281 0.728395
190 PPS 0.411765 0.647727
191 TXD 0.410256 0.731707
192 PAP 0.41 0.721519
193 4YB 0.408696 0.707865
194 OVE 0.408602 0.682927
195 ADP BMA 0.407407 0.7375
196 4UV 0.40708 0.740741
197 3AD 0.406977 0.84058
198 AF3 ADP 3PG 0.40678 0.756098
199 A2P 0.40625 0.717949
200 ADJ 0.404959 0.75
201 A A 0.40367 0.734177
202 7MC 0.403361 0.741176
203 8Q2 0.403361 0.663043
204 YLY 0.401575 0.752941
205 4UU 0.4 0.740741
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IM8; Ligand: SAI; 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: 1im8.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IM8; Ligand: SAI; 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: 1im8.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IM8; Ligand: SAI; 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: 1im8.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IM8; Ligand: SAI; 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: 1im8.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IM8; Ligand: SAI; 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: 1im8.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IM8; Ligand: SAI; 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: 1im8.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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