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Receptor
PDB id Resolution Class Description Source Keywords
4AAW 2.2 Å EC: 2.7.7.23 S.PNEUMONIAE GLMU IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR STREPTOCOCCUS PNEUMONIAE TRANSFERASE TRANSFERASE INHIBITOR COMPLEX
Ref.: INHIBITORS OF ACETYLTRANSFERASE DOMAIN OF N-ACETYLGLUCOSAMINE-1-PHOSPHATE-URIDYLTRANSFERASE/ GLUCOSAMINE-1-PHOSPHATE-ACETYLTRANSFERASE (GLMU). P HIT TO LEAD EVALUATION OF A NOVEL ARYLSULFONAMIDE S BIOORG.MED.CHEM.LETT. V. 22 1510 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
R84 A:1460;
Valid;
none;
ic50 = 0.5 uM
635.683 C29 H37 N3 O11 S COc1c...
SO4 A:1461;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AAW 2.2 Å EC: 2.7.7.23 S.PNEUMONIAE GLMU IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR STREPTOCOCCUS PNEUMONIAE TRANSFERASE TRANSFERASE INHIBITOR COMPLEX
Ref.: INHIBITORS OF ACETYLTRANSFERASE DOMAIN OF N-ACETYLGLUCOSAMINE-1-PHOSPHATE-URIDYLTRANSFERASE/ GLUCOSAMINE-1-PHOSPHATE-ACETYLTRANSFERASE (GLMU). P HIT TO LEAD EVALUATION OF A NOVEL ARYLSULFONAMIDE S BIOORG.MED.CHEM.LETT. V. 22 1510 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
4 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1HM9 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 1HM8 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 4AAW ic50 = 0.5 uM R84 C29 H37 N3 O11 S COc1cc(c(c....
4 1G97 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 4AC3 ic50 = 110 uM R83 C22 H29 N3 O5 S CC(=O)Nc1c....
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: R84; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 R84 1 1
2 R83 0.557692 0.928571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AAW; Ligand: R84; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 4aaw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1OFL NGK GCD 1.52505
2 5KJW 53C 1.63934
3 4RF7 ARG 1.96078
4 2Z48 NGA 2.08333
5 1RJW ETF 2.35988
6 5L2R MLA 2.61438
7 1GPM AMP 2.61438
8 5FPE 3TR 2.84238
9 6EWZ APC 3.37553
10 3UG4 AHR 3.7037
11 2VL1 GLY GLY 4.13943
12 6E1Q CFA 4.13943
13 4G9N NGA 4.1958
14 1QKQ MAN 4.22535
15 2POC UD1 4.35967
16 3RF4 FUN 5.17241
17 2UVO NDG 5.26316
18 2UVO NAG 5.26316
19 5FUI APY 5.30303
20 1J2Z SOG 6.66667
21 1LSH PLD 6.89655
22 4MOB ADP 6.92771
23 4ZTD ALA GLY ALA GLY ALA 7.11462
24 2EB5 OXL 7.11611
25 2NU8 COA 7.63889
26 4HZD COA 8.15603
27 3NZ1 3NY 8.42912
28 5UF1 FUC GAL NAG 8.50202
29 1SSQ CYS 11.6105
30 5HZ9 5M8 11.8519
31 2XG5 EC5 11.9266
32 2XG5 EC2 11.9266
33 2WLG SOP 12.5581
34 6GNO XDI 12.5926
35 5E3Q SCA 15.894
36 3FSY SCA 15.9639
37 2ZQO NGA 16.1538
38 1KGQ SCO 18.9781
39 1KGQ NPI 18.9781
40 4MZU COA 20.8333
41 6FA4 D1W 23.6994
42 4EA7 JB2 25.9091
43 4EA7 COA 25.9091
44 3I3X U22 30.1158
45 3FS8 ACO 31.5018
46 3FS8 TDR 31.5018
47 1KRR ACO 31.5271
Pocket No.: 2; Query (leader) PDB : 4AAW; Ligand: R84; 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: 4aaw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AAW; Ligand: R84; 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: 4aaw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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