-->
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: 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 : 2E0N; Ligand: SAH; Similar sites found with APoc: 139
This union binding pocket(no: 1) in the query (biounit: 2e0n.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2GTF P1R None
2 5YSI NCA None
3 5OF1 SAL 1.42857
4 5D9G GLU ASN LEU TYR PHE GLN 1.62602
5 6FA4 D1W 1.7341
6 1W8S FBP 1.9305
7 2Q4W FAD 1.9305
8 4XMF HSM 2.17391
9 1LOR BMP 2.19298
10 5MRH Q9Z 2.3166
11 1UH4 GLC 2.3166
12 1KYZ FER 2.3166
13 5FEU NAP 2.3166
14 1IY8 NAD 2.3166
15 5WS9 AMP 2.3166
16 2F2U M77 2.3166
17 2GJ5 VD3 2.46914
18 3CBC DBS 2.52525
19 1YFS ALA 2.7027
20 5KJW 53C 2.7027
21 4WOE ADP 2.7027
22 4BLW SAH 2.7027
23 4Y9D NAI 2.7027
24 3HB5 NAP 2.7027
25 3HCH RSM 2.73973
26 5VM6 9EG 2.91971
27 5O42 BGC 3.0888
28 5O42 NAD 3.0888
29 5O42 9JW 3.0888
30 1RYD GLC 3.0888
31 4CQE CQE 3.0888
32 3AFN NAP 3.10078
33 2WSB NAD 3.14961
34 1USF NAP 3.37079
35 5CIC 51R 3.4749
36 5W4W 9WG 3.4749
37 5THQ NDP 3.4749
38 1Y7P RIP 3.58744
39 2XG5 EC2 3.66972
40 2XG5 EC5 3.66972
41 2QHS OCA 3.79747
42 4NTC FAD 3.861
43 2BIF SIN 3.861
44 2AL2 PEP 3.861
45 2AL2 2PG 3.861
46 1ZBQ NAD 3.861
47 4TWP AXI 3.861
48 6EGU 43Y 3.9548
49 4YJK URA 3.96825
50 4JP3 CIT 4.1841
51 4ONA UW1 4.2471
52 4MOB ADP 4.2471
53 3T7S SAM 4.2471
54 5IFK HPA 4.2471
55 3A16 PXO 4.2471
56 2G30 ALA ALA PHE 4.26357
57 2QHV OC9 4.28571
58 3SAO DBH 4.375
59 1F5F DHT 4.39024
60 6GNO XDI 4.44444
61 2W58 ADP 4.45545
62 1WNG SAH 4.6332
63 1VCE SAH 4.6332
64 5EJL C2E 4.6332
65 5HV7 RBL 4.6332
66 1H5T DAU 4.6332
67 2VDF OCT 4.74308
68 1OFL NGK GCD 5.01931
69 3QSB 743 5.01931
70 3QWI NAP 5.01931
71 1KDK DHT 5.08475
72 4FN4 NAD 5.11811
73 3SJ7 NDP 5.15873
74 3RF4 FUN 5.17241
75 2CUL FAD 5.17241
76 1EDO NAP 5.32787
77 5YJS SAL 5.40541
78 6CI9 NAP 5.40541
79 1G0N NDP 5.40541
80 3OID NDP 5.42636
81 2DXU BT5 5.53191
82 6DZN AE3 5.75221
83 3KB6 LAC 5.79151
84 3WGT FAD 5.79151
85 2BO4 FLC 5.79151
86 4RYV ZEA 5.80645
87 1NC4 DOF 5.88235
88 1NC2 DOE 5.88235
89 5HWV MBN 6.15385
90 4WBD CIT 6.17761
91 2BD0 NAP 6.17761
92 3O9Z NAD 6.17761
93 5DYO FLU 6.42202
94 3WV1 WHH 6.43275
95 3KYF 5GP 5GP 6.49351
96 4P8K 38C 6.56371
97 4P8K FAD 6.56371
98 1F9V ADP 6.94981
99 4DQ2 BTX 6.94981
100 5NM7 GLY 7.14286
101 4W6Z ETF 7.33591
102 2Y6Q I7T 7.33591
103 1VL8 NAP 7.33591
104 5G48 1FL 7.72201
105 3IWD M2T 8.06452
106 2C5S AMP 8.49421
107 5A7Y SAH 8.49421
108 3LTW HLZ 8.49421
109 1V9A SAH 8.78661
110 4L2I NAD 8.95954
111 4L2I FAD 8.95954
112 5Y4R C2E 8.96552
113 4D42 W0I 9.26641
114 4D42 NAP 9.26641
115 3H0L ADP 9.57447
116 5K0A FAD 9.65251
117 2P3V SRT 9.76562
118 1H5Q NAP 10.1887
119 4O9S 2RY 10.6977
120 3RWP ABQ 11.1969
121 2YKL NLD 13.2075
122 4RF7 ARG 13.8996
123 5YZC NAG 14.6718
124 4X6F 3XU 15.2381
125 1GXU 2HP 15.3846
126 5DQ8 FLF 15.4167
127 1VPV PLM 17.3745
128 2OBD PCW 18.9189
129 5N0O SAM 19.6911
130 6GEW SFG 20.8494
131 6GEW SAH 20.8494
132 6MJF SAH 21.6216
133 5HW4 SAM 22.1774
134 1CBF SAH 22.4561
135 2YBQ SAH 28.1853
136 2YBQ UP2 28.1853
137 1PJS SAH 35.5212
138 2WJG GDP 37.766
139 2QBU SAH 40.5172
Pocket No.: 2; Query (leader) PDB : 2E0N; Ligand: SAH; Similar sites found with APoc: 29
This union binding pocket(no: 2) in the query (biounit: 2e0n.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4AKB GAL None
2 4L3L 5FI 1.9305
3 2VO4 4NM 2.28311
4 2VZ6 FEF 2.3166
5 5XDT ZI7 2.3166
6 5MBX SP5 2.3166
7 5MBX FAD 2.3166
8 1XL8 152 2.7027
9 3E9I XAH 3.0888
10 1VMK GUN 3.4749
11 3AY6 NAI 3.861
12 2GJN NIS 3.861
13 5N2F 8HW 4.03226
14 3MKN DNB 4.2471
15 5NIU 8YZ 4.6875
16 5XHA FRU 5.01931
17 1OVD FMN 5.01931
18 1OVD ORO 5.01931
19 4L77 CNL 5.40541
20 2F5X ASP 5.44872
21 2XDQ MGX 5.79151
22 1VAY AZA 6.17761
23 1KGI T4A 6.29921
24 4R98 GNH 6.56371
25 4IEN GDP 7.97546
26 4ZOH MCN 8.33333
27 4ITU NAI 8.55019
28 3B9Q MLI 19.5364
29 3GEG NAD 25.4826
APoc FAQ
Feedback