Receptor
PDB id Resolution Class Description Source Keywords
1FWY 2.3 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE BOUND TO UDP-GLCNAC ESCHERICHIA COLI ACETYLTRANSFERASE BIFUNCTIONAL CRYSTALLOGRAPHY DRUG DESIGN PYROPHOSPHORYLASE
Ref.: CRYSTAL STRUCTURE OF THE BIFUNCTIONAL N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE FROM ESCHERICHIA COLI: A PARADIGM FOR THE RELATED PYROPHOSPHORYLASE SUPERFAMILY. EMBO J. V. 18 4096 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:901;
B:902;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:951;
A:952;
B:953;
B:954;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
UD1 A:501;
B:502;
Valid;
Valid;
none;
none;
submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FWY 2.3 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE BOUND TO UDP-GLCNAC ESCHERICHIA COLI ACETYLTRANSFERASE BIFUNCTIONAL CRYSTALLOGRAPHY DRUG DESIGN PYROPHOSPHORYLASE
Ref.: CRYSTAL STRUCTURE OF THE BIFUNCTIONAL N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE FROM ESCHERICHIA COLI: A PARADIGM FOR THE RELATED PYROPHOSPHORYLASE SUPERFAMILY. EMBO J. V. 18 4096 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
3 4E1K Kd = 0.5 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
4 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
5 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
6 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
8 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
9 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
10 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
11 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
12 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
13 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AA7 ic50 = 2 uM R82 C19 H22 N2 O5 S C[C@@H]1Cc....
2 3TWD ic50 = 0.018 uM GOB C24 H25 N3 O7 S COc1cc(c(c....
3 1FWY - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
5 4E1K Kd = 0.5 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
6 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
7 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
8 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
9 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
10 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
11 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
12 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
13 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
14 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
15 1HV9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 2OI6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 2OI5 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
18 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
19 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
20 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
21 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
22 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
23 3DJ4 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
24 4G87 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
25 6GE9 Kd = 250 uM ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UD1; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 UD2 1 1
2 UD1 1 1
3 UDZ 0.8 0.893333
4 HP7 0.793814 0.985294
5 EPZ 0.75 0.985507
6 EEB 0.742857 0.971429
7 EPU 0.742857 0.971429
8 F5P 0.742574 0.957143
9 F5G 0.742574 0.971014
10 UD4 0.742574 0.957143
11 UPG 0.73913 0.985294
12 GDU 0.73913 0.985294
13 UFM 0.73913 0.985294
14 UD7 0.722772 0.971014
15 MJZ 0.715686 0.957143
16 UPF 0.697917 0.930556
17 U2F 0.697917 0.930556
18 UMA 0.690265 0.985507
19 UDM 0.683168 0.957143
20 UFG 0.663265 0.930556
21 HWU 0.660377 0.943662
22 12V 0.660377 0.943662
23 AWU 0.659794 0.985294
24 U20 0.655462 0.871795
25 U21 0.655462 0.871795
26 U22 0.655462 0.85
27 UGA 0.65 0.970588
28 UGB 0.65 0.970588
29 USQ 0.633663 0.835443
30 UAD 0.63 0.956522
31 UDX 0.63 0.956522
32 UGF 0.627451 0.916667
33 UDP 0.622222 0.927536
34 UTP 0.619565 0.927536
35 UAG 0.617188 0.931507
36 U5F 0.612903 0.927536
37 URM 0.6 0.942857
38 660 0.6 0.942857
39 G3N 0.596154 0.929577
40 UPU 0.587629 0.955882
41 4RA 0.584615 0.87013
42 UNP 0.583333 0.901408
43 3UC 0.575472 0.930556
44 UML 0.564286 0.871795
45 IUG 0.561404 0.825
46 U5P 0.555556 0.913043
47 U 0.555556 0.913043
48 UDP GAL 0.552381 0.956522
49 UD0 0.552239 0.858974
50 UPP 0.543689 0.928571
51 UDH 0.543689 0.855263
52 2KH 0.530612 0.901408
53 44P 0.521277 0.888889
54 C5G 0.518519 0.930556
55 UDP UDP 0.505155 0.898551
56 Y6W 0.504673 0.90411
57 2QR 0.485075 0.860759
58 2GW 0.482759 0.943662
59 URI 0.477273 0.852941
60 UP5 0.47541 0.844156
61 PMP UD1 0.467626 0.848101
62 1GW 0.467213 0.905405
63 CJB 0.461538 0.838235
64 UAG API 0.457516 0.87013
65 4TC 0.456 0.822785
66 CSQ 0.452991 0.866667
67 CSV 0.452991 0.866667
68 U3P 0.447917 0.898551
69 UA3 0.447917 0.898551
70 GN1 0.444444 0.753623
71 NG1 0.444444 0.753623
72 C30 0.433628 0.696203
73 Q5S 0.433628 0.696203
74 FZK 0.431193 0.771084
75 PUP 0.429825 0.875
76 LSU 0.428571 0.732558
77 CXY 0.422414 0.90411
78 U2P 0.418367 0.913043
79 UMA FGA LYS DAL DAL 0.414634 0.8375
80 U1S 0.409091 0.789474
81 FN5 0.40458 0.883117
82 YSU 0.403361 0.741176
83 DAU 0.403361 0.905405
Similar Ligands (3D)
Ligand no: 1; Ligand: UD1; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GDD 0.8671
2 TDX 0.8645
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FWY; Ligand: UD1; 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: 1fwy.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1FWY; Ligand: UD1; 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: 1fwy.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1FWY; Ligand: UD1; 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: 1fwy.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1FWY; Ligand: UD1; 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: 1fwy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1FWY; Ligand: UD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1fwy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1FWY; Ligand: UD1; 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: 1fwy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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