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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 6 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 1 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 ic50 = 0.26 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 ic50 = 0.26 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
Ligand no: 1; Ligand: UD1; Similar ligands found: 79
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 EPU 0.742857 0.971429
7 EEB 0.742857 0.971429
8 F5P 0.742574 0.957143
9 UD4 0.742574 0.957143
10 F5G 0.742574 0.971014
11 UFM 0.73913 0.985294
12 GUD 0.73913 0.985294
13 UPG 0.73913 0.985294
14 GDU 0.73913 0.985294
15 UD7 0.722772 0.971014
16 MJZ 0.715686 0.957143
17 U2F 0.697917 0.930556
18 UPF 0.697917 0.930556
19 UMA 0.690265 0.985507
20 UDM 0.683168 0.957143
21 UFG 0.663265 0.930556
22 12V 0.660377 0.943662
23 HWU 0.660377 0.943662
24 U22 0.655462 0.85
25 U20 0.655462 0.871795
26 U21 0.655462 0.871795
27 UGB 0.65 0.970588
28 UGA 0.65 0.970588
29 USQ 0.633663 0.835443
30 UDX 0.63 0.956522
31 UAD 0.63 0.956522
32 UDP 0.622222 0.927536
33 UTP 0.619565 0.927536
34 UAG 0.617188 0.931507
35 660 0.6 0.942857
36 URM 0.6 0.942857
37 G3N 0.596154 0.929577
38 UPU 0.587629 0.955882
39 4RA 0.584615 0.87013
40 UNP 0.583333 0.901408
41 3UC 0.575472 0.930556
42 UML 0.564286 0.871795
43 IUG 0.561404 0.825
44 U5P 0.555556 0.913043
45 U 0.555556 0.913043
46 UD0 0.552239 0.858974
47 UPP 0.543689 0.928571
48 UDH 0.543689 0.855263
49 2KH 0.530612 0.901408
50 44P 0.521277 0.888889
51 C5G 0.518519 0.930556
52 UDP UDP 0.505155 0.898551
53 Y6W 0.504673 0.90411
54 2QR 0.485075 0.860759
55 2GW 0.482759 0.943662
56 URI 0.477273 0.852941
57 UP5 0.47541 0.844156
58 PMP UD1 0.467626 0.848101
59 1GW 0.467213 0.905405
60 CJB 0.461538 0.838235
61 UAG API 0.457516 0.87013
62 4TC 0.456 0.822785
63 CSV 0.452991 0.866667
64 CSQ 0.452991 0.866667
65 U3P 0.447917 0.898551
66 UA3 0.447917 0.898551
67 U U 0.446429 0.914286
68 NG1 0.444444 0.753623
69 GN1 0.444444 0.753623
70 C30 0.433628 0.696203
71 PUP 0.429825 0.875
72 CXY 0.422414 0.90411
73 A U 0.418605 0.820513
74 U2P 0.418367 0.913043
75 UMA FGA LYS DAL DAL 0.414634 0.8375
76 U1S 0.409091 0.789474
77 FN5 0.40458 0.883117
78 DAU 0.403361 0.905405
79 G U 0.401515 0.780488
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: 57
This union binding pocket(no: 1) in the query (biounit: 1fwy.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5W76 GDP 1.81269
2 4DEC UDP 1.81269
3 4DEC 3PG 1.81269
4 3OH3 UAD 2.1148
5 4J0Q GDP 2.1148
6 2RAB NAD 2.1148
7 2ICY UPG 2.55864
8 2Z48 NGA 2.71903
9 5W8X UDP 3.02115
10 1SKQ GDP 3.02115
11 4OX5 DAL 3.20856
12 1W55 C 3.32326
13 1F9V ADP 3.45821
14 2OEG UPG 3.62538
15 2WJG GDP 4.25532
16 4R98 GNH 4.42804
17 2WJH GDP 4.81928
18 1DAR GDP 5.13595
19 5LXT 7AK 5.13595
20 5J6Y BGC 5.31915
21 5J6Y GLC 5.31915
22 5Y6Q MCN 5.43807
23 2W5P CL8 6.04027
24 2BO4 FLC 6.0423
25 4G86 BNT 6.33803
26 1YP4 ADQ 6.34441
27 1YP4 ADP 6.34441
28 2Y6P CTP 6.83761
29 4CT7 TRP 7.03704
30 2NUN ADP 7.12074
31 6FFK D7Z 7.18954
32 3LL5 IP8 7.22892
33 1RJW ETF 8.45921
34 5H7J GCP 8.76133
35 2XWL CTP 8.96861
36 2YC5 6BC 9.21053
37 1I52 CTP 9.32203
38 4CSD MFU 11.7647
39 3MD0 GDP 11.831
40 1FRW GTP 11.8557
41 5YRJ BGC GLC 11.9718
42 1RM6 PCD 14.2857
43 2C42 PYR 14.8036
44 2C42 TPP 14.8036
45 1LVW TYD 21.3559
46 5HS2 CTP 23.7069
47 2X65 M1P 24.1071
48 3JUK UPG 25.2669
49 4Y7U 2KH 29.4372
50 1H5T DAU 30.3754
51 1H5R THM 30.3754
52 1H5S TMP 30.3754
53 1H5R G1P 30.3754
54 1IIM TTP 30.8219
55 2PA4 UPG 31.8885
56 1WVC CTP 38.61
57 5Z0A NAG 45.6193
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: 11
This union binding pocket(no: 4) in the query (biounit: 1fwy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5FWE OGA 2.1148
2 2A8X FAD 2.1148
3 6BSW UDP 2.1148
4 5D6T NGA 2.20588
5 1QO8 FAD 3.62538
6 4ZUL UN1 4.22961
7 5LXT GDP 5.13595
8 2WCU FUC 6.71141
9 1FFU CDP 6.74847
10 6ACS CIT 8.76133
11 5TQZ GLC 30
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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