Receptor
PDB id Resolution Class Description Source Keywords
4IWN 1.73 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF A PUTATIVE METHYLTRANSFERASE CMOA IN CO A NOVEL SAM DERIVATIVE ESCHERICHIA COLI PUTATIVE TRNA MODIFICATION ENZYME SCM-SAH TRANSFERASE
Ref.: S-ADENOSYL-S-CARBOXYMETHYL-L-HOMOCYSTEINE: A NOVEL FOUND IN THE PUTATIVE TRNA-MODIFYING ENZYME CMOA. ACTA CRYSTALLOGR.,SECT.D V. 69 1090 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MPD A:302;
B:302;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
GEK B:301;
A:301;
 Valid;
Valid;
 none;
none;
 submit data
442.447 C16 H22 N6 O7 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IWN 1.73 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF A PUTATIVE METHYLTRANSFERASE CMOA IN CO A NOVEL SAM DERIVATIVE ESCHERICHIA COLI PUTATIVE TRNA MODIFICATION ENZYME SCM-SAH TRANSFERASE
Ref.: S-ADENOSYL-S-CARBOXYMETHYL-L-HOMOCYSTEINE: A NOVEL FOUND IN THE PUTATIVE TRNA-MODIFYING ENZYME CMOA. ACTA CRYSTALLOGR.,SECT.D V. 69 1090 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 4IWN - GEK C16 H22 N6 O7 S 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 58 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 51 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: GEK; Similar ligands found: 193
No: Ligand ECFP6 Tc MDL keys Tc
1 GEK 1 1
2 S7M 0.62766 0.931507
3 SAM 0.612903 0.931507
4 M2T 0.571429 0.837838
5 S4M 0.549451 0.846154
6 SMM 0.545455 0.894737
7 ADN 0.52439 0.805556
8 RAB 0.52439 0.805556
9 XYA 0.52439 0.805556
10 5CD 0.52381 0.816901
11 A4D 0.52381 0.830986
12 EP4 0.523256 0.786667
13 5N5 0.511905 0.805556
14 4AD 0.509615 0.810127
15 5X8 0.505155 0.927536
16 DTA 0.5 0.821918
17 SA8 0.494949 0.878378
18 SAI 0.49 0.915493
19 SAH 0.49 0.956522
20 SFG 0.489796 0.913043
21 3DH 0.483516 0.833333
22 5AL 0.480392 0.772152
23 EEM 0.480392 0.88
24 NEC 0.478723 0.756757
25 MTA 0.477778 0.833333
26 NVA LMS 0.476636 0.741573
27 DAL AMP 0.47619 0.794872
28 A2D 0.473684 0.7375
29 ZAS 0.473118 0.8
30 AMP 0.473118 0.734177
31 LMS 0.473118 0.709302
32 A 0.473118 0.734177
33 SRP 0.471154 0.797468
34 8LH 0.471154 0.753086
35 GAP 0.470588 0.78481
36 SON 0.469388 0.797468
37 A7D 0.469388 0.887324
38 SRA 0.468085 0.719512
39 6RE 0.468085 0.815789
40 NSS 0.46729 0.747126
41 CA0 0.464646 0.7625
42 AP2 0.463918 0.753086
43 A12 0.463918 0.753086
44 BA3 0.463918 0.7375
45 ME8 0.463636 0.804878
46 DSH 0.463158 0.876712
47 62X 0.462963 0.822785
48 ARG AMP 0.46087 0.77381
49 G5A 0.460784 0.727273
50 KG4 0.46 0.7625
51 50T 0.46 0.707317
52 B4P 0.459184 0.7375
53 5AS 0.459184 0.67033
54 ADP 0.459184 0.7375
55 AP5 0.459184 0.7375
56 K15 0.458716 0.844156
57 LEU LMS 0.458716 0.722222
58 ABM 0.458333 0.716049
59 J7C 0.458333 0.802632
60 45A 0.458333 0.716049
61 8QN 0.457944 0.772152
62 TYR AMP 0.45614 0.810127
63 ADP MG 0.454545 0.779221
64 LAD 0.454545 0.802469
65 AN2 0.454545 0.728395
66 0UM 0.453704 0.842105
67 PAJ 0.453704 0.717647
68 AMO 0.453704 0.797468
69 GJV 0.453608 0.805195
70 NVA 2AD 0.45098 0.84
71 SAP 0.45098 0.722892
72 AD9 0.45098 0.719512
73 AGS 0.45098 0.722892
74 APC MG 0.45098 0.782051
75 SXZ 0.45045 0.905405
76 MAO 0.44898 0.768293
77 AOC 0.447917 0.808219
78 A5A 0.447619 0.712644
79 KB1 0.446429 0.866667
80 ACP 0.445545 0.740741
81 HEJ 0.445545 0.7375
82 ATP 0.445545 0.7375
83 9ZA 0.444444 0.73494
84 9ZD 0.444444 0.73494
85 SSA 0.443396 0.727273
86 A3N 0.443299 0.797297
87 AR6 0.441176 0.759494
88 APC 0.441176 0.753086
89 PRX 0.441176 0.719512
90 AQP 0.441176 0.7375
91 5FA 0.441176 0.7375
92 APR 0.441176 0.759494
93 AT4 0.44 0.731707
94 VMS 0.439252 0.696629
95 52H 0.439252 0.688889
96 54H 0.439252 0.696629
97 YAP 0.438596 0.7875
98 8LE 0.438095 0.743902
99 NB8 0.4375 0.768293
100 PTJ 0.4375 0.72619
101 3OD 0.4375 0.7625
102 ADV 0.436893 0.775
103 RBY 0.436893 0.775
104 ATP MG 0.436893 0.779221
105 ADP PO3 0.436893 0.779221
106 DLL 0.436364 0.772152
107 MHZ 0.435644 0.768293
108 M33 0.435644 0.728395
109 AU1 0.435644 0.719512
110 ADX 0.435644 0.709302
111 53H 0.435185 0.688889
112 8LQ 0.435185 0.775
113 5CA 0.435185 0.727273
114 TSB 0.435185 0.704545
115 A22 0.435185 0.728395
116 N5O 0.43299 0.821918
117 A3G 0.43299 0.835616
118 OAD 0.432432 0.7625
119 3AM 0.431579 0.7
120 H1Q 0.431373 0.746835
121 OOB 0.431193 0.772152
122 5SV 0.431193 0.705882
123 5AD 0.430233 0.757143
124 ADP VO4 0.429907 0.75
125 VO4 ADP 0.429907 0.75
126 ACQ 0.428571 0.740741
127 KAA 0.428571 0.741573
128 GSU 0.428571 0.767442
129 DSZ 0.427273 0.747126
130 LSS 0.427273 0.711111
131 Y3J 0.426966 0.736111
132 FA5 0.426087 0.797468
133 HQG 0.425926 0.75
134 A3S 0.425743 0.847222
135 7D7 0.425287 0.753425
136 YLP 0.425 0.764706
137 TXA 0.424779 0.753086
138 N5A 0.424242 0.819444
139 AHX 0.423423 0.746988
140 A5D 0.423077 0.821918
141 8X1 0.422018 0.722222
142 HY8 0.421488 0.855263
143 2AM 0.421053 0.691358
144 MYR AMP 0.421053 0.761905
145 ALF ADP 0.420561 0.722892
146 ADP ALF 0.420561 0.722892
147 KH3 0.420168 0.833333
148 9X8 0.419643 0.743902
149 VRT 0.419048 0.826667
150 S8M 0.418182 0.864865
151 25A 0.418182 0.7375
152 A3T 0.417476 0.808219
153 6YZ 0.416667 0.740741
154 AHZ 0.416667 0.761905
155 WAQ 0.415929 0.8
156 B5V 0.415929 0.753086
157 ANP 0.415094 0.719512
158 T99 0.415094 0.731707
159 TAT 0.415094 0.731707
160 YLB 0.414634 0.764706
161 ADQ 0.414414 0.740741
162 48N 0.413223 0.746988
163 JB6 0.412281 0.756098
164 1ZZ 0.412281 0.741176
165 9K8 0.412281 0.684783
166 AAT 0.411215 0.828947
167 00A 0.410714 0.73494
168 YSA 0.410256 0.727273
169 XAH 0.410256 0.761905
170 B1U 0.410256 0.670213
171 25L 0.408696 0.728395
172 OVE 0.408163 0.686747
173 ATF 0.407407 0.710843
174 ADP BMA 0.40708 0.7625
175 3UK 0.40708 0.7625
176 A6D 0.40708 0.753086
177 A3P 0.405941 0.734177
178 SO8 0.40566 0.776316
179 9SN 0.405172 0.72619
180 HZ2 0.404959 0.855263
181 2VA 0.403846 0.786667
182 A A 0.403509 0.7375
183 P5A 0.403509 0.733333
184 PR8 0.403509 0.792683
185 J4G 0.403509 0.810127
186 7C5 0.403361 0.782051
187 YLC 0.403226 0.783133
188 A3R 0.401786 0.756098
189 A1R 0.401786 0.756098
190 8PZ 0.401709 0.727273
191 OZP 0.401639 0.90411
192 AYB 0.401575 0.755814
193 FYA 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IWN; Ligand: GEK; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4iwn.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3BXO SAM 14.8472
2 3BXO SAM 14.8472
Pocket No.: 2; Query (leader) PDB : 4IWN; Ligand: GEK; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4iwn.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3BXO SAM 14.8472
2 3BXO SAM 14.8472
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