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 80 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 70 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 62 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 (2D)
Ligand no: 1; Ligand: GEK; Similar ligands found: 207
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 RAB 0.52439 0.805556
8 XYA 0.52439 0.805556
9 ADN 0.52439 0.805556
10 5CD 0.52381 0.816901
11 A4D 0.52381 0.830986
12 EP4 0.523256 0.786667
13 EU9 0.522124 0.8625
14 5N5 0.511905 0.805556
15 4AD 0.509615 0.810127
16 5X8 0.505155 0.927536
17 DTA 0.5 0.821918
18 SA8 0.494949 0.878378
19 SAH 0.49 0.956522
20 SAI 0.49 0.915493
21 SFG 0.489796 0.913043
22 AMP MG 0.483871 0.766234
23 3DH 0.483516 0.833333
24 5AL 0.480392 0.772152
25 EEM 0.480392 0.88
26 NEC 0.478723 0.756757
27 MTA 0.477778 0.833333
28 NVA LMS 0.476636 0.741573
29 DAL AMP 0.47619 0.794872
30 A2D 0.473684 0.7375
31 AMP 0.473118 0.734177
32 LMS 0.473118 0.709302
33 A 0.473118 0.734177
34 ZAS 0.473118 0.8
35 LEU LMS 0.472222 0.738636
36 NWW 0.471264 0.771429
37 SRP 0.471154 0.797468
38 8LH 0.471154 0.753086
39 GAP 0.470588 0.78481
40 A7D 0.469388 0.887324
41 SON 0.469388 0.797468
42 SRA 0.468085 0.719512
43 6RE 0.468085 0.815789
44 NSS 0.46729 0.747126
45 CA0 0.464646 0.7625
46 A12 0.463918 0.753086
47 BA3 0.463918 0.7375
48 AP2 0.463918 0.753086
49 ME8 0.463636 0.804878
50 DSH 0.463158 0.876712
51 62X 0.462963 0.822785
52 ARG AMP 0.46087 0.77381
53 G5A 0.460784 0.727273
54 KG4 0.46 0.7625
55 50T 0.46 0.707317
56 ADP 0.459184 0.7375
57 AP5 0.459184 0.7375
58 5AS 0.459184 0.67033
59 B4P 0.459184 0.7375
60 K15 0.458716 0.844156
61 ABM 0.458333 0.716049
62 45A 0.458333 0.716049
63 J7C 0.458333 0.802632
64 8QN 0.457944 0.772152
65 ADP MG 0.454545 0.779221
66 AN2 0.454545 0.728395
67 ADP BEF 0.454545 0.779221
68 LAD 0.454545 0.802469
69 0UM 0.453704 0.842105
70 AMO 0.453704 0.797468
71 PAJ 0.453704 0.717647
72 GJV 0.453608 0.805195
73 AGS 0.45098 0.722892
74 APC MG 0.45098 0.782051
75 AD9 0.45098 0.719512
76 NVA 2AD 0.45098 0.84
77 SXZ 0.45045 0.905405
78 MAO 0.44898 0.768293
79 AOC 0.447917 0.808219
80 A5A 0.447619 0.712644
81 KB1 0.446429 0.866667
82 ATP 0.445545 0.7375
83 HEJ 0.445545 0.7375
84 ACP 0.445545 0.740741
85 9ZD 0.444444 0.73494
86 9ZA 0.444444 0.73494
87 SSA 0.443396 0.727273
88 A3N 0.443299 0.797297
89 5FA 0.441176 0.7375
90 PRX 0.441176 0.719512
91 AQP 0.441176 0.7375
92 AR6 0.441176 0.759494
93 APC 0.441176 0.753086
94 APR 0.441176 0.759494
95 AT4 0.44 0.731707
96 VMS 0.439252 0.696629
97 54H 0.439252 0.696629
98 52H 0.439252 0.688889
99 8LE 0.438095 0.743902
100 V2G 0.438095 0.746988
101 PTJ 0.4375 0.72619
102 3OD 0.4375 0.7625
103 NB8 0.4375 0.768293
104 ADV 0.436893 0.775
105 ADP PO3 0.436893 0.779221
106 ATP MG 0.436893 0.779221
107 RBY 0.436893 0.775
108 DLL 0.436364 0.772152
109 NWQ 0.43617 0.75
110 ADX 0.435644 0.709302
111 MHZ 0.435644 0.768293
112 AU1 0.435644 0.719512
113 M33 0.435644 0.728395
114 QA7 0.435185 0.743902
115 8LQ 0.435185 0.775
116 TSB 0.435185 0.704545
117 A22 0.435185 0.728395
118 53H 0.435185 0.688889
119 5CA 0.435185 0.727273
120 ANP MG 0.433962 0.75
121 N5O 0.43299 0.821918
122 A3G 0.43299 0.835616
123 BEF ADP 0.432692 0.759494
124 OAD 0.432432 0.7625
125 3AM 0.431579 0.7
126 H1Q 0.431373 0.746835
127 5SV 0.431193 0.705882
128 OOB 0.431193 0.772152
129 5AD 0.430233 0.757143
130 V47 0.429907 0.871429
131 ACQ 0.428571 0.740741
132 GSU 0.428571 0.767442
133 KAA 0.428571 0.741573
134 DSZ 0.427273 0.747126
135 LSS 0.427273 0.711111
136 Y3J 0.426966 0.736111
137 FA5 0.426087 0.797468
138 HQG 0.425926 0.75
139 A3S 0.425743 0.847222
140 7D7 0.425287 0.753425
141 YLP 0.425 0.764706
142 TXA 0.424779 0.753086
143 N5A 0.424242 0.819444
144 AHX 0.423423 0.746988
145 A5D 0.423077 0.821918
146 KYE 0.422414 0.833333
147 KY2 0.422018 0.807692
148 8X1 0.422018 0.722222
149 HY8 0.421488 0.855263
150 2AM 0.421053 0.691358
151 MYR AMP 0.421053 0.761905
152 ALF ADP 0.420561 0.722892
153 VO4 ADP 0.420561 0.740741
154 KXW 0.420168 0.878378
155 KH3 0.420168 0.833333
156 9X8 0.419643 0.743902
157 QXG 0.419643 0.704545
158 VRT 0.419048 0.826667
159 25A 0.418182 0.7375
160 S8M 0.418182 0.864865
161 QXP 0.418182 0.712644
162 A3T 0.417476 0.808219
163 AHZ 0.416667 0.761905
164 6YZ 0.416667 0.740741
165 R2V 0.415929 0.712644
166 B5V 0.415929 0.753086
167 WAQ 0.415929 0.8
168 ANP 0.415094 0.719512
169 T99 0.415094 0.731707
170 TAT 0.415094 0.731707
171 YLB 0.414634 0.764706
172 ADQ 0.414414 0.740741
173 48N 0.413223 0.746988
174 U4Y 0.413223 0.943662
175 9K8 0.412281 0.684783
176 JB6 0.412281 0.756098
177 1ZZ 0.412281 0.741176
178 AAT 0.411215 0.828947
179 JNT 0.410714 0.740741
180 00A 0.410714 0.73494
181 YSA 0.410256 0.727273
182 B1U 0.410256 0.670213
183 XAH 0.410256 0.761905
184 25L 0.408696 0.728395
185 OVE 0.408163 0.686747
186 ATF 0.407407 0.710843
187 ADP BMA 0.40708 0.7625
188 3UK 0.40708 0.7625
189 A6D 0.40708 0.753086
190 A3P 0.405941 0.734177
191 SO8 0.40566 0.776316
192 9SN 0.405172 0.72619
193 HZ2 0.404959 0.855263
194 2VA 0.403846 0.786667
195 P5A 0.403509 0.733333
196 J4G 0.403509 0.810127
197 PR8 0.403509 0.792683
198 7C5 0.403361 0.782051
199 YLC 0.403226 0.783133
200 Q2M 0.403226 0.88
201 A1R 0.401786 0.756098
202 A3R 0.401786 0.756098
203 KYB 0.401786 0.807692
204 8PZ 0.401709 0.727273
205 OZP 0.401639 0.90411
206 AYB 0.401575 0.755814
207 FYA 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: GEK; Similar ligands found: 0
No: Ligand Similarity coefficient
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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