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Receptor
PDB id Resolution Class Description Source Keywords
4E70 1.61 Å EC: 2.-.-.- CRYSTAL STRUCTURE ANALYSIS OF CONIFERYL ALCOHOL 9-O-METHYLTR FROM LINUM NODIFLORUM IN COMPLEX WITH CONIFERYL ALCOHOL LINUM NODIFLORUM S-ADENOSYL-L-METHIONINE SMALL MOLECULE O-METHYLTRANSFERASECONIFERYL ALCOHOL TRANSFERASE DIMER ROSSMANN FOLD
Ref.: STRUCTURAL ANALYSIS OF CONIFERYL ALCOHOL 9-O-METHYLTRANSFERASE FROM LINUM NODIFLORUM REVEALS ACTIVE-SITE ENVIRONMENT. ACTA CRYSTALLOGR.,SECT.D V. 69 888 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:401;
B:1401;
A:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
N7I B:1402;
A:403;
Valid;
Valid;
none;
none;
Kd = 2.94 uM
180.2 C10 H12 O3 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E70 1.61 Å EC: 2.-.-.- CRYSTAL STRUCTURE ANALYSIS OF CONIFERYL ALCOHOL 9-O-METHYLTR FROM LINUM NODIFLORUM IN COMPLEX WITH CONIFERYL ALCOHOL LINUM NODIFLORUM S-ADENOSYL-L-METHIONINE SMALL MOLECULE O-METHYLTRANSFERASECONIFERYL ALCOHOL TRANSFERASE DIMER ROSSMANN FOLD
Ref.: STRUCTURAL ANALYSIS OF CONIFERYL ALCOHOL 9-O-METHYLTRANSFERASE FROM LINUM NODIFLORUM REVEALS ACTIVE-SITE ENVIRONMENT. ACTA CRYSTALLOGR.,SECT.D V. 69 888 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4E70 Kd = 2.94 uM N7I C10 H12 O3 COc1cc(ccc....
2 4EVI - SAH C14 H20 N6 O5 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 237 families.
1 4E70 Kd = 2.94 uM N7I C10 H12 O3 COc1cc(ccc....
2 4EVI - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 6C5B - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5ICF - SAU C20 H14 N O4 C[n+]1cc2c....
3 5ICC - SAH C14 H20 N6 O5 S c1nc(c2c(n....
4 5ICE - 2H4 C16 H17 N O4 c1cc(c(cc1....
5 3P9K - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 3P9I - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 3P9C - SAH C14 H20 N6 O5 S c1nc(c2c(n....
8 1KYW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 1ZHF - SAH C14 H20 N6 O5 S c1nc(c2c(n....
10 1ZGJ - SAH C14 H20 N6 O5 S c1nc(c2c(n....
11 1FP1 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
12 6CIG - SAH C14 H20 N6 O5 S c1nc(c2c(n....
13 4E70 Kd = 2.94 uM N7I C10 H12 O3 COc1cc(ccc....
14 4EVI - SAH C14 H20 N6 O5 S c1nc(c2c(n....
15 3TKY - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: N7I; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 N7I 1 1
2 C9M 0.688889 0.827586
3 EUG 0.682927 0.703704
4 H7Y 0.682927 0.703704
5 CIY 0.586957 0.740741
6 FER 0.5625 0.724138
7 4M4 0.511111 0.703704
8 V55 0.511111 0.703704
9 ZYC 0.509091 0.774194
10 CUR 0.457627 0.666667
11 PWF 0.411765 0.727273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4E70; Ligand: N7I; Similar sites found with APoc: 134
This union binding pocket(no: 1) in the query (biounit: 4e70.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5CSD ACD None
3 3KP6 SAL None
4 6EYT NDG 1.52905
5 4EI7 GDP 1.54639
6 5BQS 4VN 1.54799
7 4MRP GSH 1.80412
8 5YWX GSH 2.0202
9 5YWX 93C 2.0202
10 4NKW PLO 2.02429
11 3PE2 E1B 2.07715
12 2DM6 IMN 2.1021
13 5C1M OLC 2.36486
14 2E2R 2OH 2.45902
15 5VSM MET 2.51572
16 3DCT 064 2.55319
17 3NW7 LGV 2.60586
18 3RUU 37G 2.62009
19 3JZB 4HY 2.62172
20 1SR7 MOF 2.7027
21 4OAR 2S0 2.71318
22 1VJ7 GPX 2.83505
23 5BNS 4VM 2.83912
24 4XOQ F42 2.89855
25 3VRV YSD 2.95203
26 5LGA 6VH 3
27 4IXH IMP 3.04709
28 4Z87 5GP 3.09278
29 4MGB XDH 3.13725
30 4MGA 27L 3.13725
31 4MGD 27N 3.13725
32 4QWT ACD 3.16092
33 2A1L PCW 3.33333
34 4M51 BEZ 3.35052
35 4AF0 IMP 3.35052
36 3A51 VDY 3.35052
37 6AMI TRP 3.35052
38 5K21 6QF 3.5461
39 3RMK BML 3.61446
40 3E85 BSU 3.79747
41 4A2A ATP 3.86598
42 5E58 CPZ 3.86598
43 1OW4 2AN 3.87597
44 3GN8 DEX 4.01606
45 4DW4 U5P 4.19162
46 3S0E EOL 4.20168
47 2I0G I0G 4.28016
48 1DKF BMS 4.29185
49 6A5Y 9R0 4.38596
50 4OIV XX9 4.42478
51 5U6C 7YS 4.44444
52 3B6O TMP 4.45344
53 6AYH C3G 4.47761
54 1U3R 338 4.56432
55 1G0N NDP 4.59364
56 1G0N PHH 4.59364
57 4KBS PX2 4.65116
58 5EK3 5PK 4.89691
59 1PZL MYR 5.06329
60 3BJC WAN 5.15464
61 3FS1 MYR 5.21739
62 1ZDT PEF 5.41237
63 5AHM IMP 5.41237
64 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.44218
65 6G5J EM8 5.45455
66 5G3N X28 5.51181
67 3GZ9 D32 5.57621
68 3QLM PLM 5.64516
69 2OBD PCW 5.6701
70 3WCA FPS 5.75342
71 3RDE OYP 5.92783
72 1NHZ 486 6.07143
73 2AIB ERG 6.12245
74 5LX9 OLB 6.18557
75 4MNS 2AX 6.28931
76 3BKR PLM 6.34921
77 4W9N TCL 6.48968
78 3VHH VHH 6.50407
79 1JGS SAL 6.52174
80 4YV5 SVR 6.55738
81 3GYT DL4 6.55738
82 3BQD DAY 6.66667
83 2UXI G50 6.66667
84 1OFU GDP 6.72269
85 4JX1 CAH 7.07965
86 2OZ5 7XY 7.09459
87 6CB2 OLC 7.16724
88 6GMN F4E 7.2165
89 3E8T UQ8 7.27273
90 5OWC AYZ 7.37705
91 1YOK P6L 7.42188
92 5LWY OLB 7.47664
93 3KMZ EQO 7.5188
94 5L7G 6QE 7.54098
95 3IPQ 965 7.77385
96 6CZI 38E 8.03571
97 2YFB SIN 8.13953
98 1N46 PFA 8.13953
99 5Y02 MXN 8.41121
100 6A46 DCM 8.59375
101 2HZL PYR 8.76712
102 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 9
103 3L0E G58 9.09091
104 3KFC 61X 9.09091
105 4O4Z N2O 9.09091
106 1T0S BML 9.53608
107 5NI5 8YB 10.4167
108 2BTO GTP 11.1111
109 5X8Q 82R 11.6279
110 5UC1 486 11.7117
111 3FAL LO2 12.0301
112 2ZCQ B65 12.2867
113 2BJ4 OHT 12.6984
114 3G08 FEE 13.1313
115 2Y69 CHD 13.1783
116 5IGL BMF 14.1935
117 5XDT MB3 14.6104
118 5XDT GDP 14.6104
119 5HCV 60R 14.786
120 4ELG 52J 15.0602
121 2UW1 GVM 15.9763
122 5ZCO CHD 17.3469
123 5Z84 CHD 17.3469
124 2DYR PGV 17.3469
125 2DYS PGV 17.3469
126 5ZCO PGV 17.3469
127 5Z84 PGV 17.3469
128 4ZGM 32M 19.3548
129 5W7R 9Z7 31.701
130 1XDS DRA 33.4225
131 5EEH SAH 43.0851
132 5EEH P9P 43.0851
133 1KYZ FER 46.3014
134 3GXO MQA 47.4255
Pocket No.: 2; Query (leader) PDB : 4E70; Ligand: N7I; Similar sites found with APoc: 215
This union binding pocket(no: 2) in the query (biounit: 4e70.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5JAQ NAI 1.03093
2 3VSE SAH 1.28866
3 1G55 SAH 1.45773
4 4DMG SAM 1.54639
5 3PT9 SAH 2.06186
6 3L9W AMP 2.06186
7 2Q28 ADP 2.06186
8 2YX1 SFG 2.08333
9 5ERG SAM 2.08877
10 1RJD SAM 2.09581
11 5K7U SAM 2.22222
12 3VYW SAM 2.27273
13 3RKR NAP 2.29008
14 2ZWA SAH 2.31959
15 3MB5 SAM 2.35294
16 2ZIF SAM 2.3569
17 5IL1 SAM 2.35849
18 6FDF SAH 2.39521
19 1UZN NAP 2.42915
20 1L1E SAH 2.43902
21 3VPD CIT 2.4911
22 3C3Y SAH 2.53165
23 3A4T SFG 2.55474
24 5E9W SAH 2.5641
25 1V59 NAD 2.57732
26 2XQ0 BES 2.57732
27 1FWM CB3 2.65152
28 1ZPR CB3 2.65152
29 1U7T TDT 2.68199
30 2EG5 SAH 2.68817
31 4N49 SAM 2.80374
32 3GU3 SAH 2.8169
33 5THY SAH 2.83505
34 5THZ SAH 2.83505
35 5X62 SAH 2.83505
36 1RJW ETF 2.94985
37 5FUB SAH 2.96736
38 6AC9 ANP 2.97297
39 4Q0A 4OA 2.98013
40 4IWN GEK 3.05677
41 1G60 SAM 3.07692
42 1VE3 SAM 3.0837
43 5OKL PAM 3.09278
44 2PWY SAH 3.10078
45 5ZW3 SAH 3.11111
46 5YF1 SFG 3.31492
47 5YF1 8V0 3.31492
48 5WP4 SAH 3.35052
49 4ONQ SFG 3.36134
50 4PIO AVI 3.40557
51 4PIO SAH 3.40557
52 5OVK NDP 3.51562
53 3FRH SAH 3.55731
54 3ZQE DXC 3.60656
55 1JG9 GLC 3.60825
56 4DCM SAM 3.73333
57 4M38 SAH 3.79009
58 4M37 SAH 3.79009
59 4AZW SAM 3.86598
60 1GTE FAD 3.86598
61 3QOX SAH 3.86598
62 1EJ0 SAM 3.88889
63 4OBW SAM 3.89105
64 1YXM ADE 3.9604
65 5WP5 SAH 4.12371
66 5YRL GLC GLC 4.22535
67 5YRM BGC GLC 4.22535
68 2PZE ATP 4.36681
69 1U2Z SAH 4.38144
70 3X01 AMP 4.38144
71 4C4A SAH 4.38144
72 1DL2 NAG NAG BMA 4.38144
73 5JJR SAH 4.63918
74 5CUQ NSC 4.63918
75 3W5N RAM 4.63918
76 3PA8 621 4.72441
77 3CBG SAH 4.74138
78 4M73 M72 4.74777
79 4M73 SAH 4.74777
80 5W7M SAH 4.80769
81 3TLJ SAH 4.82574
82 2HMT NAI 4.86111
83 5FA5 MTA 4.89691
84 4GQB 0XU 4.89691
85 4X60 SFG 4.89691
86 4X60 3XV 4.89691
87 3DUW SAH 4.93274
88 3ELW GP3 5
89 3ELW SAM 5
90 1NW5 SAM 5.01567
91 2XVM SAH 5.02513
92 4YAC NAI 5.05051
93 3JWH SAH 5.06912
94 2AOT SAH 5.13699
95 1JQD HSM 5.13699
96 1JQD SAH 5.13699
97 5KOK R9T 5.15464
98 5KOK S9T 5.15464
99 5KOK SAH 5.15464
100 2JHP SAH 5.15464
101 4Y9D NAI 5.2459
102 2JJQ SAH 5.41237
103 5DX8 SFG 5.44413
104 6ARJ BW4 5.44413
105 5DX1 SFG 5.44413
106 5DXA SFG 5.44413
107 6ARJ SAH 5.44413
108 5DWQ SFG 5.44413
109 5DX0 SFG 5.44413
110 3DXY SAM 5.50459
111 2PXX SAH 5.5814
112 2WPB ZZI 5.59211
113 4BWL MN9 5.59211
114 5XNC MTA 5.66038
115 3GDH SAH 5.80913
116 2P41 SAH 5.90164
117 4YUW 4JU 5.92105
118 4YUW S4M 5.92105
119 3GCZ SAM 5.92783
120 4DOE CT3 5.92783
121 3A25 SAM 5.98007
122 3G2O SAM 6.02007
123 3G89 SAM 6.0241
124 2BZG SAH 6.03448
125 2EFJ SAH 6.25
126 3ZVS MLI 6.25
127 1ZQ9 SAM 6.31579
128 6D6Y SAH 6.4433
129 3FZG SAM 6.5
130 5HJM MTA 6.53409
131 3EVG SAH 6.54545
132 3A27 SAM 6.61765
133 2UYQ SAM 6.77419
134 3EGI ADP 6.79612
135 2EJU SAH 6.87831
136 4CQM NAP 6.89655
137 5XLX SAH 7.0922
138 5M58 SAH 7.3913
139 5GWX SAM 7.39437
140 5GWX SAR 7.39437
141 3X0D SAH 7.47423
142 3O7W SAM 7.48299
143 3TL1 JRO 7.54717
144 5MGZ SAH 7.62712
145 5DLY 5D7 7.89474
146 3RET SAL 7.92079
147 3KO0 TFP 7.92079
148 2OBF F83 7.95848
149 2OBF SAH 7.95848
150 4POO SAM 8
151 3BGD SAH 8.07692
152 3BGD PM6 8.07692
153 2GUD MAN 8.19672
154 2NUO BGC 8.19672
155 2GUC MAN 8.19672
156 2GUD BMA 8.19672
157 2HYR BGC GLC 8.19672
158 2HYQ MAN MAN 8.19672
159 2NU5 NAG 8.19672
160 5E70 RCD 8.24742
161 4UCI SAM 8.24742
162 4Y30 49L 8.24742
163 4Y30 SAH 8.24742
164 5Y02 HBX 8.41121
165 1WY7 SAH 8.69565
166 5MPT SAH 9.02062
167 6FLZ MMA 9.02778
168 2WA2 SAM 9.05797
169 5E8J SAH 9.09091
170 6GKV SAH 9.11681
171 5W7K SAH 9.29487
172 1JG3 ADN 9.3617
173 5DM1 SAH 9.3633
174 5DM1 5D7 9.3633
175 5E1M PRO PRO LYS ARG ILE ALA 9.54357
176 5E1M SAH 9.54357
177 1TZD ADP 9.81818
178 1IM8 SAI 9.83607
179 1UAY ADN 9.91736
180 1R18 SAH 10.0515
181 3EVF GTA 10.1083
182 3EVF SAH 10.1083
183 3OFK SAH 10.1852
184 3LCC SAH 10.2128
185 2VDV SAM 10.5691
186 1QAN SAH 10.6557
187 5O42 NAD 10.9489
188 5O42 9JW 10.9489
189 5O42 BGC 10.9489
190 4CS9 AMP 11.6402
191 6DUB SAH 12.6289
192 1BC5 SAH 12.6394
193 4II2 ATP 13.253
194 5D9X GSH 13.4783
195 4QTU SAM 14.4231
196 5YRJ BGC GLC 14.7887
197 5YRF GLC GLC 14.7887
198 5FTW SAH 14.8438
199 3VC1 SAH 15.3846
200 3VC1 GST 15.3846
201 3FUU ADN 15.4982
202 2PX8 SAH 15.9851
203 5W97 CHD 17.3469
204 4R6W PC 18.2171
205 4R6W SAH 18.2171
206 1LSS NAD 20
207 2XYQ SAH 20.4918
208 4A6D SAM 21.2465
209 5W7R SAH 31.701
210 1XDS SAM 33.4225
211 1QZZ SAM 36.3636
212 3I53 SAH 37.9518
213 1KYZ SAH 46.3014
214 3GWZ SAH 47.4255
215 3GXO SAH 47.4255
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