Receptor
PDB id Resolution Class Description Source Keywords
2E0N 2 Å EC: 2.1.1.130 CRYSTAL STRUCTURE OF CBIL IN COMPLEX WITH S-ADENOSYLHOMOCYST METHYLTRANSFERASE INVOLVED IN ANAEROBIC VITAMIN B12 BIOSYNT CHLOROBACULUM TEPIDUM PRECORRIN-2 COBALT-FACTOR II TETRAPYRROLE S-ADENOSYLMETHITRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CBIL, A METHYLTRANSFERASE INV ANAEROBIC VITAMIN B BIOSYNTHESIS, AND CBIL IN COMPL S-ADENOSYLHOMOCYSTEINE--IMPLICATIONS FOR THE REACTI MECHANISM. FEBS J. V. 274 563 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAH A:300;
B:301;
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
2E0N 2 Å EC: 2.1.1.130 CRYSTAL STRUCTURE OF CBIL IN COMPLEX WITH S-ADENOSYLHOMOCYST METHYLTRANSFERASE INVOLVED IN ANAEROBIC VITAMIN B12 BIOSYNT CHLOROBACULUM TEPIDUM PRECORRIN-2 COBALT-FACTOR II TETRAPYRROLE S-ADENOSYLMETHITRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CBIL, A METHYLTRANSFERASE INV ANAEROBIC VITAMIN B BIOSYNTHESIS, AND CBIL IN COMPL S-ADENOSYLHOMOCYSTEINE--IMPLICATIONS FOR THE REACTI MECHANISM. FEBS J. V. 274 563 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2E0N - 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 1 families.
1 2E0N - 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 1 families.
1 2E0N - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAH; Similar ligands found: 197
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 SXZ 0.692308 0.916667
6 DSH 0.692308 0.914286
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 RAB 0.573333 0.84058
19 ADN 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 SSA 0.536842 0.712644
28 SMM 0.536842 0.88
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 AMP 0.529412 0.763158
36 A 0.529412 0.763158
37 5CA 0.525773 0.712644
38 ME8 0.524752 0.8125
39 M2T 0.52439 0.821918
40 6RE 0.523256 0.824324
41 GJV 0.522727 0.813333
42 AAT 0.515789 0.863014
43 LSS 0.515152 0.696629
44 KAA 0.514852 0.727273
45 J7C 0.511364 0.835616
46 A5A 0.510417 0.697674
47 SON 0.505495 0.805195
48 SRP 0.505155 0.805195
49 5AL 0.5 0.779221
50 VMS 0.5 0.681818
51 KH3 0.5 0.866667
52 ADX 0.5 0.694118
53 CA0 0.5 0.769231
54 AMP MG 0.5 0.74359
55 AMO 0.5 0.805195
56 54H 0.5 0.681818
57 AHX 0.49505 0.753086
58 TSB 0.494949 0.689655
59 53H 0.494949 0.674157
60 G5A 0.494737 0.712644
61 A2D 0.494382 0.74359
62 ABM 0.494382 0.74359
63 ZAS 0.494253 0.808219
64 A6D 0.490196 0.759494
65 8QN 0.49 0.779221
66 GEK 0.49 0.956522
67 GAP 0.489583 0.769231
68 A3S 0.48913 0.884058
69 AN2 0.48913 0.734177
70 S4M 0.488889 0.831169
71 SRA 0.488636 0.746835
72 LAD 0.485437 0.810127
73 52H 0.484848 0.674157
74 A12 0.483516 0.759494
75 BA3 0.483516 0.74359
76 AP2 0.483516 0.759494
77 AOC 0.483146 0.842857
78 NEC 0.483146 0.788732
79 Y3J 0.481481 0.768116
80 NVA LMS 0.480392 0.696629
81 VRT 0.479167 0.861111
82 50T 0.478723 0.734177
83 5AS 0.478261 0.655556
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 AP5 0.478261 0.74359
87 A3N 0.477778 0.830986
88 YSA 0.476636 0.712644
89 XAH 0.476636 0.768293
90 0XU 0.473684 0.897059
91 WAQ 0.471154 0.807692
92 NSS 0.470588 0.712644
93 5AD 0.468354 0.791045
94 ADP MG 0.468085 0.734177
95 AU1 0.468085 0.725
96 M33 0.468085 0.734177
97 MAO 0.467391 0.797468
98 TXA 0.466667 0.759494
99 A3G 0.466667 0.871429
100 NB8 0.466667 0.775
101 3AM 0.465909 0.727273
102 DAL AMP 0.465347 0.779221
103 ATP 0.463158 0.74359
104 ADP BEF 0.463158 0.716049
105 A3T 0.463158 0.842857
106 BEF ADP 0.463158 0.716049
107 ACP 0.463158 0.746835
108 7D7 0.4625 0.785714
109 LEU LMS 0.461538 0.677778
110 APC 0.458333 0.759494
111 AQP 0.458333 0.74359
112 APR 0.458333 0.766234
113 PRX 0.458333 0.746835
114 AR6 0.458333 0.766234
115 5FA 0.458333 0.74359
116 IOT 0.456897 0.761905
117 4AD 0.456311 0.794872
118 PAJ 0.456311 0.722892
119 WSA 0.45614 0.72093
120 FA5 0.453704 0.805195
121 YAP 0.453704 0.794872
122 RBY 0.453608 0.782051
123 ADV 0.453608 0.782051
124 ADP PO3 0.453608 0.763158
125 AD9 0.453608 0.725
126 SAP 0.453608 0.728395
127 AGS 0.453608 0.728395
128 PTJ 0.45283 0.731707
129 MHZ 0.452632 0.797468
130 00A 0.451923 0.740741
131 A3P 0.451613 0.74026
132 YLP 0.451327 0.771084
133 7MD 0.45045 0.768293
134 ALF ADP 0.45 0.707317
135 ADP ALF 0.45 0.707317
136 ATP MG 0.44898 0.734177
137 2VA 0.447917 0.819444
138 OOB 0.446602 0.779221
139 ANP 0.444444 0.725
140 ACQ 0.444444 0.746835
141 TAT 0.444444 0.7375
142 P5A 0.443396 0.719101
143 7D5 0.443182 0.708861
144 ARG AMP 0.442478 0.759036
145 A1R 0.442308 0.7625
146 YLC 0.439655 0.790123
147 2AM 0.438202 0.717949
148 DLL 0.438095 0.779221
149 A22 0.436893 0.734177
150 D3Y 0.436893 0.859155
151 TYR AMP 0.436364 0.782051
152 ATF 0.435644 0.716049
153 MYR AMP 0.435185 0.746988
154 SO8 0.434343 0.808219
155 3UK 0.433962 0.769231
156 OAD 0.433962 0.769231
157 TAD 0.433628 0.765432
158 25A 0.432692 0.74359
159 ANP MG 0.431373 0.707317
160 VO4 ADP 0.431373 0.734177
161 ADP VO4 0.431373 0.734177
162 9SN 0.431193 0.731707
163 TYM 0.431034 0.805195
164 PR8 0.429907 0.8
165 ADQ 0.428571 0.746835
166 YLB 0.42735 0.771084
167 3OD 0.425926 0.769231
168 FYA 0.425926 0.779221
169 1ZZ 0.425926 0.746988
170 PPS 0.425743 0.674419
171 NVA 2AD 0.424242 0.808219
172 MAP 0.423077 0.707317
173 A2P 0.421053 0.727273
174 4YB 0.421053 0.735632
175 ADP BMA 0.420561 0.746835
176 5SV 0.419048 0.731707
177 3NZ 0.416667 0.824324
178 YLA 0.416667 0.771084
179 48N 0.413793 0.753086
180 LPA AMP 0.413793 0.768293
181 AYB 0.413223 0.761905
182 QQY 0.413043 0.696203
183 ACK 0.413043 0.710526
184 JB6 0.412844 0.7625
185 BIS 0.412844 0.719512
186 PAP 0.41 0.730769
187 OVE 0.408602 0.7125
188 4UV 0.40708 0.75
189 AMP DBH 0.40708 0.746835
190 3AD 0.406977 0.852941
191 AF3 ADP 3PG 0.40678 0.743902
192 OMR 0.40678 0.738095
193 LAQ 0.405172 0.768293
194 A A 0.40367 0.74359
195 7C5 0.403509 0.789474
196 7MC 0.403361 0.75
197 4UU 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E0N; Ligand: SAH; Similar sites found: 68
This union binding pocket(no: 1) in the query (biounit: 2e0n.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DSU BZI 0.0113 0.4169 1.5873
2 5D9G GLU ASN LEU TYR PHE GLN 0.01333 0.40816 1.62602
3 1W8S FBP 0.01259 0.40116 1.9305
4 4XMF HSM 0.004278 0.44999 2.17391
5 5MRH Q9Z 0.005256 0.4281 2.3166
6 1UH4 GLC 0.01021 0.41393 2.3166
7 1KYZ FER 0.01765 0.4082 2.3166
8 2F2U M77 0.01577 0.40042 2.3166
9 3CBC DBS 0.007031 0.43032 2.52525
10 1YFS ALA 0.007348 0.43203 2.7027
11 5KJW 53C 0.01602 0.40865 2.7027
12 4WOE ADP 0.02149 0.40531 2.7027
13 4BLW SAH 0.01224 0.40403 2.7027
14 3HCH RSM 0.01308 0.41543 2.73973
15 1RYD GLC 0.02124 0.40627 3.0888
16 2WSB NAD 0.0286 0.40104 3.14961
17 5THQ NDP 0.0158 0.40283 3.4749
18 1Y7P RIP 0.009307 0.42281 3.58744
19 2XG5 EC2 0.01316 0.4119 3.66972
20 2XG5 EC5 0.01316 0.4119 3.66972
21 2QHS OCA 0.008178 0.41416 3.79747
22 2AL2 PEP 0.009235 0.40748 3.861
23 4YJK URA 0.01152 0.41183 3.96825
24 4JP3 CIT 0.009526 0.40685 4.1841
25 3T7S SAM 0.004493 0.41207 4.2471
26 4MOB ADP 0.01591 0.4106 4.2471
27 5IFK HPA 0.02294 0.40225 4.2471
28 3A16 PXO 0.01765 0.40009 4.2471
29 2G30 ALA ALA PHE 0.0008716 0.41728 4.26357
30 2QHV OC9 0.005463 0.42727 4.28571
31 3SAO DBH 0.001806 0.46374 4.375
32 2W58 ADP 0.01388 0.41397 4.45545
33 1WNG SAH 0.00001568 0.52245 4.6332
34 1VCE SAH 0.00002682 0.49801 4.6332
35 2VDF OCT 0.002691 0.43354 4.74308
36 1OFL NGK GCD 0.01008 0.41566 5.01931
37 3QWI NAP 0.0214 0.40014 5.01931
38 3RF4 FUN 0.01271 0.4137 5.17241
39 1G0N NDP 0.02662 0.4007 5.40541
40 3KB6 LAC 0.008114 0.41759 5.79151
41 4RYV ZEA 0.008224 0.41404 5.80645
42 1NC4 DOF 0.01144 0.41113 5.88235
43 1NC2 DOE 0.01686 0.40742 5.88235
44 5HWV MBN 0.0006707 0.41125 6.15385
45 5DYO FLU 0.002305 0.45448 6.42202
46 3KYF 5GP 5GP 0.008888 0.41242 6.49351
47 4DQ2 BTX 0.01187 0.40733 6.94981
48 3IWD M2T 0.01509 0.41364 8.06452
49 2C5S AMP 0.007022 0.4219 8.49421
50 5A7Y SAH 0.01081 0.41266 8.49421
51 3LTW HLZ 0.02263 0.4017 8.49421
52 1V9A SAH 0.000000007021 0.67269 8.78661
53 4L2I NAD 0.01063 0.42536 8.95954
54 4L2I FAD 0.0109 0.41613 8.95954
55 4D42 W0I 0.01633 0.42031 9.26641
56 4D42 NAP 0.01633 0.42031 9.26641
57 3H0L ADP 0.001131 0.46093 9.57447
58 2YKL NLD 0.01105 0.40382 13.2075
59 1GXU 2HP 0.01408 0.41512 15.3846
60 1VPV PLM 0.01226 0.404 17.3745
61 2OBD PCW 0.01108 0.40998 18.9189
62 5HW4 SAM 0.0000001094 0.57398 22.1774
63 1CBF SAH 0.00000000184 0.6761 22.4561
64 2YBQ SAH 0.000000001292 0.66057 28.1853
65 2YBQ UP2 0.000000006408 0.48873 28.1853
66 1PJS SAH 0.0000000006183 0.71679 35.5212
67 2WJG GDP 0.01504 0.40142 37.766
68 2QBU SAH 0.000000000007673 0.77014 40.5172
Pocket No.: 2; Query (leader) PDB : 2E0N; Ligand: SAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2e0n.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback