Receptor
PDB id Resolution Class Description Source Keywords
2V0J 2 Å EC: 2.-.-.- CHARACTERIZATION OF SUBSTRATE BINDING AND CATALYSIS OF THE POTENTIAL ANTIBACTERIAL TARGET N-ACETYLGLUCOSAMINE-1- P HOSPHATE URIDYLTRANSFERASE (GLMU) HAEMOPHILUS INFLUENZAE GLMU CELL WALL MAGNESIUM CELL SHAPE TRANSFERASE PEPTIDOGLYCAN SYNTHESIS ASSOCIATIVE MECHANISM MULTIFUNCTIONAL ENZYME NUCLEOTIDYLTRANSFERASE URIDYLATION METAL-BINDING ACYLTRANSFERASE CATALYTIC MECHANISM
Ref.: CHARACTERIZATION OF SUBSTRATE BINDING AND CATALYSIS IN THE POTENTIAL ANTIBACTERIAL TARGET N-ACETYLGLUCOSAMINE-1-PHOSPHATE URIDYLTRANSFERASE (GLMU). PROTEIN SCI. V. 16 2657 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H2U A:1453;
 Valid;
 none;
 submit data
326.197 C9 H15 N2 O9 P C1CN(...
MG A:1454;
A:1455;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
PG4 A:1456;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
PGE A:1457;
A:1458;
 Invalid;
Invalid;
 none;
none;
 submit data
150.173 C6 H14 O4 C(COC...
SO4 A:1459;
A:1460;
A:1461;
A:1462;
A:1463;
A:1464;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQL 2.31 Å EC: 2.-.-.- HIN GLMU BOUND TO WG578 HAEMOPHILUS INFLUENZAE BETA HELIX CELL WALL BIOSYNTHESIS SMALL MOLECULE FRAGMENTTRANSFERASE
Ref.: RATIONAL DESIGN OF INHIBITORS OF THE BACTERIAL CELL SYNTHETIC ENZYME GLMU USING VIRTUAL SCREENING AND LEAD-HOPPING. BIOORG.MED.CHEM. V. 22 6256 2014
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 4E1K Kd = 0.5 uM 0N5 C22 H18 N4 O3 COc1cc2c(c....
3 4KNX ic50 = 3.2 uM 1S9 C24 H20 N4 O5 COc1cc2c(c....
4 4KPZ - 1SF C10 H9 N3 O4 c1cc(cc(c1....
5 2V0I - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
6 2V0L - URI C9 H12 N2 O6 C1=CN(C(=O....
7 2V0J - H2U C9 H15 N2 O9 P C1CN(C(=O)....
8 4KPX ic50 = 0.05 uM 1SE C19 H14 N4 O5 c1ccnc(c1)....
9 4KNR ic50 = 1.8 uM 1S8 C29 H24 N4 O3 COc1cc2c(c....
10 2VD4 ic50 = 18 uM P21 C24 H31 Cl N2 O2 COCCCN([C@....
11 4KQL ic50 = 0.0017 uM 1SG C24 H19 N5 O5 COc1cc(cc(....
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: H2U; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 H2U 1 1
2 BMQ 0.544118 0.969697
3 UMC 0.542857 0.941176
4 U6M 0.513889 0.885714
5 2OM 0.5 0.955224
6 NUP 0.493151 0.849315
7 JW5 0.486486 0.9
8 5BU 0.486486 0.849315
9 U5P 0.486111 0.911765
10 U 0.486111 0.911765
11 S5P 0.479452 0.826667
12 BMP 0.479452 0.873239
13 5FU 0.479452 0.849315
14 6AU 0.467532 0.885714
15 FNU 0.466667 0.805195
16 UP6 0.465753 0.859155
17 O7E 0.451219 0.861111
18 6CN 0.448718 0.861111
19 CNU 0.448718 0.861111
20 OMP 0.448718 0.885714
21 O7M 0.444444 0.861111
22 8GM 0.426829 0.78481
23 16B 0.423077 0.826667
24 8OP 0.416667 0.826667
25 CAR 0.415584 0.861111
26 C 0.415584 0.861111
27 C5P 0.415584 0.861111
28 TKW 0.410256 0.849315
29 5HM 0.4 0.815789
30 THU 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: H2U; Similar ligands found: 74
No: Ligand Similarity coefficient
1 CH 0.9799
2 UMP 0.9734
3 DUS 0.9718
4 DU 0.9629
5 PSU 0.9606
6 DDN 0.9552
7 FN5 0.9543
8 UFP 0.9527
9 5IU 0.9520
10 BRU 0.9504
11 DCM 0.9494
12 DC 0.9489
13 PFU 0.9452
14 AIR 0.9425
15 C2R 0.9399
16 U4S 0.9396
17 FDM 0.9395
18 AMP 0.9395
19 DOC 0.9389
20 TMP 0.9386
21 5CM 0.9369
22 AMZ 0.9274
23 QBT 0.9265
24 U1S 0.9252
25 IMP 0.9239
26 D4M 0.9238
27 2DT 0.9238
28 NIA 0.9238
29 FMP 0.9220
30 D5M 0.9188
31 DA 0.9186
32 U3S 0.9176
33 9L3 0.9164
34 NYM 0.9160
35 8BR 0.9146
36 ICR 0.9134
37 5HU 0.9117
38 U2S 0.9114
39 IRP 0.9088
40 IRN 0.9053
41 T3S 0.9040
42 FAI 0.8994
43 G 0.8976
44 5GP 0.8974
45 NCN 0.8973
46 6MA 0.8962
47 GAR 0.8960
48 NMN 0.8953
49 71V 0.8949
50 XMP 0.8935
51 NEC 0.8903
52 UDP 0.8888
53 DG 0.8886
54 DGP 0.8881
55 IMU 0.8877
56 N5O 0.8846
57 CDP 0.8816
58 TXS 0.8809
59 ATM 0.8794
60 I5A 0.8764
61 JLN 0.8763
62 URI 0.8760
63 CTN 0.8730
64 PZB 0.8726
65 MTA 0.8723
66 Z8B 0.8710
67 8OG 0.8707
68 URD 0.8683
69 NWQ 0.8657
70 UUA 0.8653
71 GEO 0.8620
72 6PG 0.8562
73 TYD 0.8554
74 DUR 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KQL; Ligand: 1SG; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1LVW TYD 23.3898
2 1LVW TYD 23.3898
3 1H5R THM 30.0341
4 1H5R THM 30.0341
Pocket No.: 2; Query (leader) PDB : 4KQL; Ligand: 1SG; 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: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KQL; Ligand: 1SG; 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: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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