Receptor
PDB id Resolution Class Description Source Keywords
7CYW 1.8 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF A FLAVONOID C-GLUCOSYLTRASFERASE FROM F ESCULENTUM (FECGTA) COMPLEXED WITH BRUTP FAGOPYRUM ESCULENTUM FLAVONOID C-GLUCOSYLTRANSFERASE GLYCOSYLTRANSFERASE C- GLYCOSYLATION TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF A FLAVONOID C-GLUCOSYLTRASFERA FAGOPYRUM ESCULENTUM TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:501;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
BUP A:502;
 Valid;
 none;
 submit data
563.037 C9 H14 Br N2 O15 P3 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6LLZ 2.01 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF FAGOPYRUM ESCULENTUM M UGT708C1 COMPLEX UDP-GLUCOSE FAGOPYRUM ESCULENTUM C-GLYCOSIDES C-GLUCOSYLTRANSFERASES CRYSTAL STRUCTURES UDGLUCOSE TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THEC-GLYCOSYLTRANSFERASE UGT7 BUCKWHEAT PROVIDE INSIGHTS INTO THE MECHANISM OFC-GLYCOSYLATION. PLANT CELL V. 32 2917 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 6LLZ Kd = 47.88 uM UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 6LLW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 7CYW - BUP C9 H14 Br N2 O15 P3 C1=C(C(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 6LLZ Kd = 47.88 uM UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 6LLW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 7CYW - BUP C9 H14 Br N2 O15 P3 C1=C(C(=O)....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 6LLZ Kd = 47.88 uM UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 6LLW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 7CYW - BUP C9 H14 Br N2 O15 P3 C1=C(C(=O)....
4 2VG8 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 5NLM - IOS C8 H7 N O4 S c1ccc2c(c1....
6 6L5S - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 6L7H - E7F C21 H24 O10 c1cc(ccc1C....
8 6LF6 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BUP; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 BUP 1 1
2 5BU 0.757143 0.985714
3 UTP 0.6125 0.928571
4 U5F 0.604938 0.928571
5 5GW 0.593023 0.90411
6 GPU 0.567568 0.833333
7 4GW 0.565217 0.88
8 5FU 0.551282 0.957747
9 HF4 0.541176 0.878378
10 CTP 0.541176 0.878378
11 UDP 0.536585 0.928571
12 UNP 0.5 0.902778
13 CNU 0.5 0.890411
14 2GW 0.490196 0.866667
15 TTP 0.477778 0.842105
16 BRU 0.47619 0.905405
17 1GW 0.472222 0.833333
18 CDP 0.471264 0.878378
19 8GT 0.468085 0.825
20 H6Y 0.458333 0.797468
21 UDH 0.447917 0.810127
22 UPG 0.443299 0.876712
23 GDU 0.443299 0.876712
24 UFM 0.443299 0.876712
25 5UD 0.435897 0.847222
26 MGT 0.434343 0.755814
27 UPP 0.43299 0.876712
28 UFG 0.43 0.905405
29 U2F 0.43 0.905405
30 UPF 0.43 0.905405
31 660 0.428571 0.864865
32 2KH 0.428571 0.902778
33 URM 0.428571 0.864865
34 U5P 0.428571 0.914286
35 U 0.428571 0.914286
36 UPU 0.425532 0.875
37 AWU 0.424242 0.876712
38 D3T 0.423913 0.842105
39 DUT 0.423913 0.851351
40 G8D 0.416667 0.825
41 UAD 0.415842 0.876712
42 UDX 0.415842 0.876712
43 3UC 0.413462 0.905405
44 UGA 0.407767 0.888889
45 USQ 0.407767 0.771084
46 UGB 0.407767 0.888889
47 PRT 0.407407 0.7625
48 D4T 0.404255 0.875
49 UGF 0.403846 0.917808
50 G3N 0.403846 0.853333
51 GPK 0.402439 0.808219
52 TYD 0.402174 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: BUP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ATP 0.8621
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6LLZ; Ligand: UPG; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6llz.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2C1X UDP 26.9737
Pocket No.: 2; Query (leader) PDB : 6LLZ; Ligand: UPG; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 6llz.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6THT CIT 7.65864
2 2VCH UDP 47.7024
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