Receptor
PDB id Resolution Class Description Source Keywords
5I49 1.8 Å EC: 2.-.-.- RNA EDITING TUTASE 1 FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH ANALOG UMPNPP TRYPANOSOMA BRUCEI RNA EDITING TUTASE1 TRANSFERASE TRYPANOSOMA BRUCEI
Ref.: RNA EDITING TUTASE 1: STRUCTURAL FOUNDATION OF SUBS RECOGNITION, COMPLEX INTERACTIONS AND DRUG TARGETIN NUCLEIC ACIDS RES. V. 44 10862 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2KH A:702;
Valid;
none;
submit data
483.156 C9 H16 N3 O14 P3 C1=CN...
MG A:703;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
ZN A:701;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I49 1.8 Å EC: 2.-.-.- RNA EDITING TUTASE 1 FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH ANALOG UMPNPP TRYPANOSOMA BRUCEI RNA EDITING TUTASE1 TRANSFERASE TRYPANOSOMA BRUCEI
Ref.: RNA EDITING TUTASE 1: STRUCTURAL FOUNDATION OF SUBS RECOGNITION, COMPLEX INTERACTIONS AND DRUG TARGETIN NUCLEIC ACIDS RES. V. 44 10862 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5I49 - 2KH C9 H16 N3 O14 P3 C1=CN(C(=O....
2 5IDO - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
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 5I49 - 2KH C9 H16 N3 O14 P3 C1=CN(C(=O....
2 5IDO - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5I49 - 2KH C9 H16 N3 O14 P3 C1=CN(C(=O....
2 5IDO - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2KH; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 2KH 1 1
2 U5P 0.735294 0.955224
3 UDP 0.722222 0.970149
4 UNP 0.710526 1
5 UTP 0.693333 0.970149
6 44P 0.680556 0.928571
7 UDP UDP 0.653333 0.911765
8 UPU 0.609756 0.913043
9 URM 0.604651 0.901408
10 660 0.604651 0.901408
11 GDU 0.586207 0.914286
12 UFM 0.586207 0.914286
13 UPG 0.586207 0.914286
14 GUD 0.586207 0.914286
15 DUP 0.585366 0.915493
16 UPP 0.574713 0.914286
17 UDH 0.574713 0.842105
18 UPF 0.566667 0.864865
19 UFG 0.566667 0.864865
20 U2F 0.566667 0.864865
21 U 0.565217 0.838235
22 URI 0.565217 0.838235
23 Y6W 0.561798 0.864865
24 UDP GAL 0.549451 0.887324
25 UDX 0.549451 0.914286
26 UAD 0.549451 0.914286
27 3UC 0.542553 0.864865
28 UDM 0.541667 0.888889
29 UGA 0.537634 0.927536
30 UGB 0.537634 0.927536
31 USQ 0.537634 0.8
32 G3N 0.531915 0.888889
33 UD2 0.530612 0.901408
34 UD1 0.530612 0.901408
35 U U 0.521739 0.927536
36 CJB 0.520548 0.797101
37 HP7 0.504951 0.914286
38 UD7 0.504951 0.901408
39 U3P 0.5 0.911765
40 CH 0.5 0.887324
41 UA3 0.5 0.911765
42 MJZ 0.5 0.888889
43 12V 0.495146 0.876712
44 HWU 0.495146 0.876712
45 UD4 0.495146 0.888889
46 CSV 0.494949 0.828947
47 CSQ 0.494949 0.828947
48 U4S 0.4875 0.733333
49 EPZ 0.481481 0.888889
50 EEB 0.477064 0.876712
51 EPU 0.477064 0.876712
52 UP5 0.476636 0.831169
53 UDZ 0.476636 0.88
54 U3S 0.47561 0.733333
55 U2S 0.47561 0.746667
56 IUG 0.471698 0.835443
57 U2P 0.4625 0.926471
58 U1S 0.461538 0.730769
59 DUN 0.45977 0.915493
60 4TC 0.454545 0.810127
61 UMA 0.444444 0.888889
62 DKX 0.443038 0.726027
63 5BU 0.440476 0.888889
64 PUP 0.438776 0.887324
65 A U 0.4375 0.78481
66 5FU 0.433735 0.888889
67 CDP 0.431818 0.915493
68 CAR 0.428571 0.901408
69 C 0.428571 0.901408
70 C5P 0.428571 0.901408
71 U U U U 0.427083 0.913043
72 U20 0.422764 0.790123
73 U21 0.422764 0.790123
74 U22 0.422764 0.771084
75 UTP U U U 0.42268 0.869565
76 UMF 0.421687 0.833333
77 DUD 0.420455 0.887324
78 16B 0.418605 0.890411
79 CTP 0.417582 0.915493
80 DUT 0.417582 0.887324
81 2QR 0.416 0.802469
82 UUA 0.415584 0.75
83 DU 0.411765 0.873239
84 UMP 0.411765 0.873239
85 CNU 0.409091 0.901408
86 5GW 0.40625 0.915493
87 4RA 0.40458 0.833333
88 N3E 0.404494 0.714286
89 UC5 0.404494 0.875
90 S5P 0.4 0.890411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I49; Ligand: 2KH; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 5i49.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OAG ADP 0.01245 0.40131 2.08955
2 3QVP FAD 0.03378 0.41287 2.14844
3 3E8T UQ8 0.04345 0.41363 2.27273
4 1Q79 3AT 0.006591 0.40317 2.53906
5 1J78 OLA 0.01169 0.40931 2.73438
6 1YKD CMP 0.009656 0.41069 3.26633
7 2VWA PTY 0.01762 0.40382 3.9604
8 3N7S 3N7 0.00219 0.4533 4.34783
9 4XJ6 GH3 0.0002903 0.44627 4.6683
10 4JLZ UTP 0.001281 0.45903 6.28415
11 3H0A D30 0.02873 0.40011 7.01754
12 4J5R A1R 0.01757 0.40658 10.9589
13 5A2Z GTP 0.00008049 0.5059 17.5781
14 5W0N 2KH 0.000005119 0.51867 22.0844
15 3HIY UTP 0.0000003693 0.57576 22.9167
16 3HJ1 UTP 0.0000005782 0.60977 22.9974
17 4NKT 2KH 0.00000001851 0.67701 28.739
18 2Q0D ATP 0.00000001804 0.48778 31.4448
19 2B56 UTP 0.0000001973 0.49068 43.1624
20 2B56 U5P 0.0000001973 0.49068 43.1624
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