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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 269 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 237 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 187 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: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 2KH 1 1
2 U 0.735294 0.955224
3 U5P 0.735294 0.955224
4 UDP 0.722222 0.970149
5 UNP 0.710526 1
6 UTP 0.693333 0.970149
7 44P 0.680556 0.928571
8 UDP UDP 0.653333 0.911765
9 UPU 0.609756 0.913043
10 URM 0.604651 0.901408
11 660 0.604651 0.901408
12 GUD 0.586207 0.914286
13 GDU 0.586207 0.914286
14 UPG 0.586207 0.914286
15 UFM 0.586207 0.914286
16 DUP 0.585366 0.915493
17 UPP 0.574713 0.914286
18 UDH 0.574713 0.842105
19 UFG 0.566667 0.864865
20 UPF 0.566667 0.864865
21 U2F 0.566667 0.864865
22 URI 0.565217 0.838235
23 Y6W 0.561798 0.864865
24 UAD 0.549451 0.914286
25 UDX 0.549451 0.914286
26 3UC 0.542553 0.864865
27 UDM 0.541667 0.888889
28 UGA 0.537634 0.927536
29 USQ 0.537634 0.8
30 UGB 0.537634 0.927536
31 G3N 0.531915 0.888889
32 UD2 0.530612 0.901408
33 UD1 0.530612 0.901408
34 U U 0.521739 0.927536
35 CJB 0.520548 0.797101
36 UD7 0.504951 0.901408
37 HP7 0.504951 0.914286
38 MJZ 0.5 0.888889
39 U3P 0.5 0.911765
40 UA3 0.5 0.911765
41 HWU 0.495146 0.876712
42 12V 0.495146 0.876712
43 F5G 0.495146 0.901408
44 UD4 0.495146 0.888889
45 F5P 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 EPU 0.477064 0.876712
51 EEB 0.477064 0.876712
52 UP5 0.476636 0.831169
53 UDZ 0.476636 0.88
54 U2S 0.47561 0.746667
55 U3S 0.47561 0.733333
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 G U 0.429825 0.768293
69 C 0.428571 0.901408
70 C5P 0.428571 0.901408
71 CAR 0.428571 0.901408
72 U U U U 0.427083 0.913043
73 U21 0.422764 0.790123
74 U22 0.422764 0.771084
75 U20 0.422764 0.790123
76 UTP U U U 0.42268 0.869565
77 UMF 0.421687 0.833333
78 DUD 0.420455 0.887324
79 16B 0.418605 0.890411
80 CTP 0.417582 0.915493
81 DUT 0.417582 0.887324
82 HF4 0.417582 0.915493
83 2QR 0.416 0.802469
84 UUA 0.415584 0.75
85 UMP 0.411765 0.873239
86 DU 0.411765 0.873239
87 CNU 0.409091 0.901408
88 5GW 0.40625 0.915493
89 4RA 0.40458 0.833333
90 N3E 0.404494 0.714286
91 UC5 0.404494 0.875
92 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 with APoc: 56
This union binding pocket(no: 1) in the query (biounit: 5i49.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4U03 TLL 1.63934
2 4U03 GTP 1.63934
3 5W19 9TD 1.71306
4 4WNK 453 1.83946
5 1ZED PNP 1.8595
6 3FV1 DYH 1.95312
7 4OAG ADP 2.08955
8 3QVP FAD 2.14844
9 4S00 AKR 2.23714
10 3O01 DXC 2.27273
11 3E8T UQ8 2.27273
12 3TYZ XHP 2.5
13 3TYZ PAB 2.5
14 1Q79 3AT 2.53906
15 1J78 OLA 2.73438
16 1OFD AKG 2.92969
17 5JCA FAD 3.16901
18 1YKD CMP 3.26633
19 1T27 PCW 3.32103
20 2GWH PCI 3.3557
21 5W7B MYR 3.5461
22 5GLT BGC GAL NAG GAL 3.87324
23 5M37 9SZ 3.91304
24 5M36 9SZ 3.93013
25 2VWA PTY 3.9604
26 4Q0A 4OA 4.30464
27 5LGA 6VH 4.33333
28 3N7S 3N7 4.34783
29 4XJ6 GH3 4.6683
30 2VJ8 HA2 4.6875
31 2YAK OSV 4.91228
32 3R51 MMA 5.625
33 3KC1 2T6 5.66406
34 4JLZ UTP 6.28415
35 5TVI MYR 6.52174
36 3GD8 GOL 6.72646
37 3H0A D30 7.01754
38 2AX9 BHM 7.03125
39 1I0B PEL 7.22892
40 5N26 CPT 7.69231
41 4YRY FAD 8.69565
42 4O4Z N2O 9.09091
43 5Z84 CHD 10.2041
44 5W97 CHD 10.2041
45 5ZCO CHD 10.2041
46 4J5R A1R 10.9589
47 1RV1 IMZ 11.7647
48 1T0S BML 13.9535
49 5A2Z GTP 17.5781
50 5W0N 2KH 22.0844
51 3HIY UTP 22.9167
52 3HJ1 UTP 22.9974
53 4NKT 2KH 28.739
54 2Q0D ATP 31.4448
55 2B56 U5P 43.1624
56 2B56 UTP 43.1624
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