Receptor
PDB id Resolution Class Description Source Keywords
2WTX 2.2 Å EC: 2.4.1.15 INSIGHT INTO THE MECHANISM OF ENZYMATIC GLYCOSYLTRANSFER WITH RETENTION THROUGH THE SYNTHESIS AND ANALYSIS OF B ISUBSTRATE GLYCOMIMETICS OF TREHALOSE-6-PHOSPHATE SYNTHASE ESCHERICHIA COLI TREHALOSE SYNTHASE GLYCOSYLTRANSFERASE POTASSIUM RETENTION TRANSFERASE STRESS RESPONSE
Ref.: MECHANISTIC INSIGHT INTO ENZYMATIC GLYCOSYL TRANSFER WITH RETENTION OF CONFIGURATION THROUGH ANALYSIS OF GLYCOMIMETIC INHIBITORS. ANGEW.CHEM.INT.ED.ENGL. V. 49 1234 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1457;
A:1458;
A:1459;
B:1459;
B:1460;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
UDP A:1460;
B:1461;
C:1457;
D:1458;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
VDO A:1461;
B:1462;
C:1458;
D:1459;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 1.3 mM
415.33 C14 H26 N O11 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WTX 2.2 Å EC: 2.4.1.15 INSIGHT INTO THE MECHANISM OF ENZYMATIC GLYCOSYLTRANSFER WITH RETENTION THROUGH THE SYNTHESIS AND ANALYSIS OF B ISUBSTRATE GLYCOMIMETICS OF TREHALOSE-6-PHOSPHATE SYNTHASE ESCHERICHIA COLI TREHALOSE SYNTHASE GLYCOSYLTRANSFERASE POTASSIUM RETENTION TRANSFERASE STRESS RESPONSE
Ref.: MECHANISTIC INSIGHT INTO ENZYMATIC GLYCOSYL TRANSFER WITH RETENTION OF CONFIGURATION THROUGH ANALYSIS OF GLYCOMIMETIC INHIBITORS. ANGEW.CHEM.INT.ED.ENGL. V. 49 1234 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UQU - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 1UQT - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
3 2WTX Ki = 1.3 mM VDO C14 H26 N O11 P C1[C@@H]([....
4 1GZ5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1UQU - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 1UQT - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
3 2WTX Ki = 1.3 mM VDO C14 H26 N O11 P C1[C@@H]([....
4 1GZ5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1UQU - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
2 1UQT - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
3 2WTX Ki = 1.3 mM VDO C14 H26 N O11 P C1[C@@H]([....
4 1GZ5 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 6JBR - GLC G6P n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UDP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 UDP 1 1
2 UTP 0.892308 1
3 U5F 0.878788 1
4 UNP 0.8 0.970149
5 U5P 0.78125 0.984615
6 U 0.78125 0.984615
7 UPU 0.72973 0.940298
8 2KH 0.722222 0.970149
9 44P 0.720588 0.955882
10 UFM 0.717949 0.941176
11 URM 0.717949 0.927536
12 660 0.717949 0.927536
13 UPG 0.717949 0.941176
14 GDU 0.717949 0.941176
15 UDP UDP 0.714286 0.939394
16 UDH 0.705128 0.864865
17 UPP 0.705128 0.941176
18 UFG 0.691358 0.888889
19 U2F 0.691358 0.888889
20 UPF 0.691358 0.888889
21 AWU 0.6875 0.941176
22 UAD 0.670732 0.941176
23 UDX 0.670732 0.941176
24 3UC 0.658824 0.888889
25 UGA 0.654762 0.955224
26 UGB 0.654762 0.955224
27 USQ 0.654762 0.820513
28 G3N 0.647059 0.914286
29 UGF 0.647059 0.901408
30 UDM 0.636364 0.914286
31 URI 0.625 0.863636
32 UD1 0.622222 0.927536
33 UD2 0.622222 0.927536
34 UDP GAL 0.611765 0.913043
35 Y6W 0.607143 0.888889
36 CDP 0.605263 0.942029
37 HP7 0.591398 0.941176
38 UD7 0.591398 0.927536
39 MJZ 0.585106 0.914286
40 IUG 0.583333 0.810127
41 HWU 0.578947 0.901408
42 UD4 0.578947 0.914286
43 12V 0.578947 0.901408
44 F5G 0.578947 0.927536
45 F5P 0.578947 0.914286
46 CJB 0.573529 0.820895
47 UDZ 0.571429 0.853333
48 DUD 0.571429 0.913043
49 UP5 0.571429 0.853333
50 EPZ 0.56 0.914286
51 5GW 0.559524 0.942029
52 EEB 0.554455 0.901408
53 EPU 0.554455 0.901408
54 UA3 0.547945 0.939394
55 U3P 0.547945 0.939394
56 4TC 0.544554 0.831169
57 HF4 0.54321 0.942029
58 CTP 0.54321 0.942029
59 BUP 0.536585 0.928571
60 CSV 0.531915 0.851351
61 CSQ 0.531915 0.851351
62 DUT 0.52439 0.913043
63 4GW 0.516484 0.915493
64 UMA 0.513761 0.914286
65 U4S 0.513158 0.753425
66 U2P 0.506667 0.954545
67 U3S 0.5 0.753425
68 U2S 0.5 0.767123
69 FZK 0.494253 0.777778
70 PUP 0.48913 0.913043
71 U21 0.486957 0.810127
72 U20 0.486957 0.810127
73 U22 0.486957 0.790123
74 DKX 0.486486 0.746479
75 U1S 0.482759 0.75
76 0RC 0.482759 0.864865
77 2QR 0.478632 0.822785
78 5FU 0.474359 0.914286
79 LSU 0.472527 0.738095
80 8OD 0.47191 0.851351
81 C5G 0.468085 0.888889
82 7XL 0.465909 0.888889
83 UMF 0.461538 0.857143
84 G8D 0.460674 0.855263
85 2TM 0.45977 0.902778
86 UTP U U U 0.456522 0.895522
87 YSU 0.453608 0.746988
88 2TU 0.452055 0.774648
89 4RA 0.451613 0.855263
90 C2G 0.450549 0.901408
91 DU 0.45 0.898551
92 CAR 0.45 0.927536
93 UMP 0.45 0.898551
94 C5P 0.45 0.927536
95 C 0.45 0.927536
96 UAG 0.448 0.864865
97 CDC 0.446809 0.777778
98 5BU 0.444444 0.914286
99 UD0 0.444444 0.844156
100 N3E 0.440476 0.733333
101 UC5 0.440476 0.9
102 UUA 0.438356 0.772727
103 DUP 0.431818 0.887324
104 2GW 0.431373 0.901408
105 M7G 0.430108 0.780488
106 CNU 0.428571 0.927536
107 CDM 0.427083 0.842105
108 H6Y 0.425532 0.851351
109 16B 0.421687 0.888889
110 S5P 0.419753 0.915493
111 8GT 0.419355 0.855263
112 CDP MG 0.418605 0.885714
113 CXY 0.418367 0.888889
114 UPA 0.418182 0.842105
115 U2G 0.410714 0.822785
116 UML 0.408759 0.810127
117 UP6 0.407407 0.871429
118 M7M 0.40625 0.771084
119 1GW 0.40367 0.864865
120 BMP 0.402439 0.970149
121 APU 0.401786 0.828947
122 PMP UD1 0.401575 0.7875
123 DUT MG 0.4 0.857143
Ligand no: 2; Ligand: VDO; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 VDO 1 1
2 VDM 0.65625 0.77551
3 CAK 0.4 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: UDP; Similar ligands found: 55
No: Ligand Similarity coefficient
1 YYY 0.9739
2 TYD 0.9699
3 TBD 0.9623
4 GCQ 0.9509
5 ADP 0.9410
6 DUN 0.9317
7 D4D 0.9237
8 ADX 0.9224
9 AU1 0.9218
10 AP2 0.9215
11 SON 0.9211
12 GDP 0.9193
13 DAT 0.9189
14 IDP 0.9155
15 PRX 0.9148
16 ADP MG 0.9122
17 BEF ADP 0.9122
18 AN2 0.9115
19 A12 0.9102
20 M33 0.9098
21 CA0 0.9083
22 G5A 0.9077
23 CUU 0.9055
24 GAP 0.8984
25 DGI 0.8977
26 GNH 0.8961
27 FZQ 0.8919
28 7D3 0.8915
29 DAL AMP 0.8905
30 H2U 0.8888
31 CH 0.8874
32 AZD 0.8849
33 PSU 0.8815
34 CK7 0.8802
35 AMP 0.8793
36 FN5 0.8781
37 6AD 0.8757
38 A5A 0.8754
39 HQ5 0.8747
40 DCM 0.8724
41 8LH 0.8718
42 8GD 0.8708
43 ATY 0.8691
44 BMQ 0.8679
45 U6M 0.8672
46 NUP 0.8671
47 DC 0.8658
48 DCP 0.8657
49 TMP 0.8642
50 C8M 0.8633
51 TTP 0.8581
52 ATP 0.8570
53 DDN 0.8568
54 C2R 0.8549
55 D4T 0.8531
Ligand no: 2; Ligand: VDO; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC G6P 0.9625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WTX; Ligand: UDP; 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: 2wtx.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WTX; Ligand: VDO; 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: 2wtx.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WTX; Ligand: UDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2wtx.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WTX; Ligand: VDO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wtx.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2WTX; Ligand: VDO; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 2wtx.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4F97 VDO 27.5654
Pocket No.: 6; Query (leader) PDB : 2WTX; Ligand: UDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2wtx.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2WTX; Ligand: UDP; Similar sites found with APoc: 1
This union binding pocket(no: 7) in the query (biounit: 2wtx.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6M0E BDF 2.1097
Pocket No.: 8; Query (leader) PDB : 2WTX; Ligand: VDO; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 2wtx.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6M0E BDF 2.1097
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