Receptor
PDB id Resolution Class Description Source Keywords
6QE0 1.39 Å EC: 2.1.1.266 STRUCTURE OF E.COLI RLMJ IN COMPLEX WITH A BISUBSTRATE ANALO ESCHERICHIA COLI RNA MTASES METHYLTRANSFERASE M6A TRANSITION STATE ANALOGUINHIBITOR RNA BINDING TRMK RLMJ M1A STRUCTURE. TRANSF
Ref.: BISUBSTRATE ANALOGUES AS STRUCTURAL TOOLS TO INVEST METHYLTRANSFERASE ACTIVE SITES. RNA BIOL. V. 16 798 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HZ2 A:301;
Valid;
none;
Kd = 25 uM
660.639 C26 H36 N12 O9 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QE5 1.61 Å EC: 2.1.1.266 STRUCTURE OF E.COLI RLMJ IN COMPLEX WITH THE NATURAL COFACTO S-ADENOSYL-HOMOCYSTEINE (SAH) ESCHERICHIA COLI PCN033 RNA MTASES METHYLTRANSFERASE M6A TRANSITION STATE ANALOGUINHIBITOR RNA BINDING TRMK RLMJ M1A STRUCTURE. TRANSF
Ref.: BISUBSTRATE ANALOGUES AS STRUCTURAL TOOLS TO INVEST METHYLTRANSFERASE ACTIVE SITES. RNA BIOL. V. 16 798 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BLW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 6QDX Kd = 30 uM HY8 C27 H38 N12 O9 c1nc(c2c(n....
3 6QE0 Kd = 25 uM HZ2 C26 H36 N12 O9 c1nc(c2c(n....
4 4BLV - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 6QE5 Kd = 7.5 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BLW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 6QDX Kd = 30 uM HY8 C27 H38 N12 O9 c1nc(c2c(n....
3 6QE0 Kd = 25 uM HZ2 C26 H36 N12 O9 c1nc(c2c(n....
4 4BLV - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 6QE5 Kd = 7.5 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BLW - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 6QDX Kd = 30 uM HY8 C27 H38 N12 O9 c1nc(c2c(n....
3 6QE0 Kd = 25 uM HZ2 C26 H36 N12 O9 c1nc(c2c(n....
4 4BLV - SAM C15 H22 N6 O5 S C[S@@+](CC....
5 6QE5 Kd = 7.5 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HZ2; Similar ligands found: 110
No: Ligand ECFP6 Tc MDL keys Tc
1 HZ2 1 1
2 HY8 0.86 1
3 62X 0.669903 0.860759
4 KH3 0.663636 0.896104
5 K15 0.663462 0.883117
6 KB1 0.614679 0.881579
7 OZP 0.608696 0.945205
8 SA8 0.588235 0.868421
9 F0P 0.553719 0.945205
10 SFG 0.52381 0.875
11 ADN 0.51087 0.847222
12 RAB 0.51087 0.847222
13 XYA 0.51087 0.847222
14 SAI 0.509259 0.878378
15 S7M 0.504505 0.822785
16 SAH 0.495413 0.890411
17 5X8 0.495327 0.863014
18 0UM 0.486957 0.906667
19 EEM 0.486486 0.822785
20 MHZ 0.485981 0.82716
21 EP4 0.479592 0.779221
22 A3S 0.462963 0.888889
23 GJV 0.462264 0.820513
24 6RE 0.461538 0.807692
25 SSA 0.452174 0.703297
26 KAA 0.45 0.736264
27 DSZ 0.449153 0.703297
28 5CD 0.44898 0.783784
29 SXZ 0.446281 0.846154
30 MAO 0.444444 0.783133
31 A3T 0.441441 0.849315
32 J7C 0.439252 0.818182
33 5N5 0.438776 0.847222
34 6IA 0.438596 0.732558
35 SAM 0.438596 0.822785
36 GSU 0.438017 0.703297
37 LSS 0.436975 0.652632
38 TT8 0.435897 0.866667
39 A4D 0.434343 0.821918
40 5CA 0.432203 0.703297
41 XAH 0.432 0.797619
42 DTA 0.431373 0.789474
43 A5A 0.431034 0.652174
44 6MD 0.43 0.810811
45 A3G 0.429907 0.902778
46 N37 0.427481 0.853333
47 SMM 0.42735 0.792683
48 MTA 0.427184 0.776316
49 LAD 0.42623 0.839506
50 AMO 0.425 0.790123
51 LMS 0.424528 0.648352
52 A 0.424528 0.728395
53 ZAS 0.424528 0.769231
54 AMP 0.424528 0.728395
55 54H 0.423729 0.638298
56 VMS 0.423729 0.638298
57 7MD 0.421875 0.841463
58 AHX 0.421488 0.761905
59 D3Y 0.420168 0.890411
60 TSB 0.420168 0.663043
61 53H 0.420168 0.631579
62 36A 0.419847 0.883117
63 CA0 0.419643 0.756098
64 F2R 0.419118 0.8
65 3DH 0.419048 0.776316
66 M2T 0.417476 0.7375
67 VRT 0.417391 0.866667
68 KG4 0.415929 0.756098
69 HEJ 0.415929 0.731707
70 ATP 0.415929 0.731707
71 SRP 0.415254 0.790123
72 J4G 0.414634 0.780488
73 YLC 0.413534 0.819277
74 NSS 0.413223 0.684783
75 3US 0.413043 0.819277
76 5FA 0.412281 0.731707
77 AQP 0.412281 0.731707
78 YLP 0.412214 0.821429
79 52H 0.411765 0.631579
80 ME8 0.41129 0.755814
81 NB8 0.41129 0.761905
82 AN2 0.410714 0.722892
83 SON 0.410714 0.768293
84 5AL 0.410256 0.743902
85 NVA LMS 0.409836 0.663158
86 S4M 0.409091 0.8375
87 8LQ 0.408333 0.746988
88 ADX 0.40708 0.666667
89 BA3 0.405405 0.753086
90 G5A 0.405172 0.703297
91 SO8 0.405172 0.815789
92 GEK 0.404959 0.855263
93 N5O 0.40367 0.888889
94 DSH 0.40367 0.917808
95 NEC 0.40367 0.797297
96 2VA 0.403509 0.826667
97 50T 0.403509 0.722892
98 3NZ 0.403226 0.855263
99 YLB 0.402985 0.821429
100 3AM 0.401869 0.716049
101 AP5 0.401786 0.753086
102 5AS 0.401786 0.666667
103 ADP 0.401786 0.731707
104 B4P 0.401786 0.753086
105 A3N 0.4 0.837838
106 45A 0.4 0.710843
107 A2D 0.4 0.753086
108 TXA 0.4 0.746988
109 ARG AMP 0.4 0.788235
110 ABM 0.4 0.710843
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QE5; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6qe5.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6QE5; Ligand: SAH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6qe5.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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