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 236 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 211 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5ICF - SAU C20 H14 N O4 C[n+]1cc2c....
2 5ICC - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5ICE - 2H4 C16 H17 N O4 c1cc(c(cc1....
4 1ZG3 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
5 1ZGA - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 1ZHF - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 1ZGJ - SAH C14 H20 N6 O5 S c1nc(c2c(n....
8 1FP2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 4E70 Kd = 2.94 uM N7I C10 H12 O3 COc1cc(ccc....
10 4EVI - SAH C14 H20 N6 O5 S c1nc(c2c(n....
11 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 H7Y 0.682927 0.703704
4 EUG 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4e70.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4E70; Ligand: N7I; Similar sites found: 86
This union binding pocket(no: 2) in the query (biounit: 4e70.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.008551 0.44357 None
2 5JAQ NAI 0.003559 0.40999 1.03093
3 1G55 SAH 0.0008911 0.45216 1.45773
4 4DMG SAM 0.002501 0.45276 1.54639
5 1RJD SAM 0.00000983 0.45564 2.09581
6 5K7U SAM 0.00333 0.43037 2.22222
7 2ZWA SAH 0.00003524 0.44337 2.31959
8 5IL1 SAM 0.002609 0.43517 2.35849
9 5E9W SAH 0.00005847 0.40145 2.5641
10 1U7T TDT 0.002228 0.42004 2.68199
11 2EG5 SAH 0.00002286 0.41374 2.68817
12 3GU3 SAH 0.000004731 0.42233 2.8169
13 5X62 SAH 0.0001467 0.49667 2.83505
14 5THY SAH 0.001876 0.43421 2.83505
15 4IWN GEK 0.00009542 0.43282 3.05677
16 1VE3 SAM 0.00008768 0.42173 3.0837
17 4PIO SAH 0.0002015 0.45222 3.40557
18 4PIO AVI 0.000207 0.45035 3.40557
19 3FRH SAH 0.00004323 0.44692 3.55731
20 1GTE FAD 0.01104 0.40584 3.86598
21 3QOX SAH 0.0007528 0.40245 3.86598
22 4OBW SAM 0.0003522 0.40562 3.89105
23 3X01 AMP 0.02192 0.42066 4.38144
24 1U3R 338 0.0172 0.40112 4.56432
25 4XUC SAM 0.004056 0.40223 4.58716
26 4XUC 43G 0.004056 0.40223 4.58716
27 5JJR SAH 0.00104 0.45321 4.63918
28 3PA8 621 0.03813 0.40503 4.72441
29 4M73 M72 0.0002288 0.45411 4.74777
30 4M73 SAH 0.0002759 0.44967 4.74777
31 3TLJ SAH 0.0007558 0.40124 4.82574
32 5FA5 MTA 0.0008812 0.46529 4.89691
33 3ELW SAM 0.004346 0.4086 5
34 3ELW GP3 0.00488 0.40758 5
35 2XVM SAH 0.00005009 0.40749 5.02513
36 3JWH SAH 0.000007565 0.42041 5.06912
37 1JQD HSM 0.0004729 0.42217 5.13699
38 1JQD SAH 0.001605 0.41236 5.13699
39 5KOK SAH 0.00001691 0.52836 5.15464
40 5KOK R9T 0.00003091 0.45986 5.15464
41 5KOK S9T 0.0001332 0.43273 5.15464
42 5DX8 SFG 0.003318 0.41703 5.44413
43 5DXA SFG 0.004376 0.412 5.44413
44 2PXX SAH 0.0002041 0.40694 5.5814
45 3GDH SAH 0.0005476 0.40954 5.80913
46 2EFJ SAH 0.00002989 0.42188 6.25
47 3FZG SAM 0.003381 0.43776 6.5
48 5HJM MTA 0.000407 0.46722 6.53409
49 2UYQ SAM 0.0000001147 0.41143 6.77419
50 4UY1 TJM 0.008941 0.42544 6.87023
51 5XLX SAH 0.0003246 0.40247 7.0922
52 5M58 SAH 0.0003337 0.40383 7.3913
53 5GWX SAM 0.003065 0.40968 7.39437
54 5GWX SAR 0.003065 0.40968 7.39437
55 3O7W SAM 0.0000002802 0.46563 7.48299
56 5MGZ SAH 0.0003499 0.47013 7.62712
57 2OBF F83 0.003912 0.41138 7.95848
58 3BGD PM6 0.001153 0.41125 8.07692
59 5XVK SAH 0.006098 0.40596 8.09859
60 4Y2H SAH 0.003499 0.41027 8.24742
61 4Y2H 49K 0.003869 0.40857 8.24742
62 5MPT SAH 0.001315 0.44862 9.02062
63 5E8J SAH 0.0001108 0.5134 9.09091
64 5E1M SAH 0.0007854 0.42958 9.54357
65 5E1M PRO PRO LYS ARG ILE ALA 0.0007854 0.42958 9.54357
66 1IM8 SAI 0.0003667 0.40559 9.83607
67 3EVF GTA 0.00204 0.41945 10.1083
68 3EVF SAH 0.004087 0.4044 10.1083
69 3OFK SAH 0.009589 0.41289 10.1852
70 3LCC SAH 0.0000145 0.43219 10.2128
71 2VDV SAM 0.00002995 0.54076 10.5691
72 4QTU SAM 0.0002386 0.40633 14.4231
73 5FTW SAH 0.0001611 0.48049 14.8438
74 3VC1 SAH 0.00379 0.40994 15.3846
75 3VC1 GST 0.00379 0.40994 15.3846
76 4R6W PC 0.0008509 0.4462 18.2171
77 4R6W SAH 0.0005794 0.43191 18.2171
78 4A6D SAM 0.00000000103 0.57482 21.2465
79 1XDS SAM 0.000000007746 0.51444 33.4225
80 1QZZ SAM 0.000000105 0.48226 36.3636
81 3I53 SAH 0.0000000455 0.53365 37.9518
82 3P9C SAH 0.00000004629 0.58755 45.0549
83 1KYZ FER 0.00000007834 0.56357 46.3014
84 1KYZ SAH 0.00000001527 0.52929 46.3014
85 3GWZ SAH 0.00000000007316 0.56912 47.4255
86 3GXO SAH 0.0000000003418 0.5633 47.4255
Feedback