-->
Receptor
PDB id Resolution Class Description Source Keywords
4KQL 2.31 Å EC: 2.7.7.23_2.3.1.157 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:507;
A:508;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PG4 A:510;
A:509;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
SO4 A:505;
A:504;
A:506;
A:503;
A:501;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
1SG A:511;
Valid;
none;
ic50 = 0.0017 uM
457.438 C24 H19 N5 O5 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KQL 2.31 Å EC: 2.7.7.23_2.3.1.157 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 2 families.
1 2V0K - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 4E1K ic50 = 0.26 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 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: 1SG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1SG 1 1
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: 86
This union binding pocket(no: 1) in the query (biounit: 4kql.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 2OEG UPG 1.53509
2 5VCM UDP 1.90931
3 5E70 RCD 1.97368
4 3ECN IBM 2.07101
5 3OH3 UAD 2.19298
6 5W8X UDP 2.35602
7 2BO4 FLC 2.51889
8 3AI3 SOE 2.6616
9 3CKJ CIT 2.73556
10 4ARU TLA 2.90557
11 2WME NAP 3.07018
12 2XZ9 PYR 3.08642
13 1VRP IOM 3.14961
14 5CDH TLA 3.27381
15 2ICY UPG 3.28947
16 2YQS UD1 3.28947
17 6CB2 OLC 3.28947
18 2O1S TDP 3.50877
19 4GV8 DUP 3.5503
20 3ZF8 GDP 3.60656
21 5MM0 GDD 3.74332
22 3B8I OXL 3.83275
23 6B2M COA 3.84615
24 2J0B UDP 3.92857
25 6BSL EVV 3.9604
26 1G5N UAP SGN IDS SGN 4.08805
27 5T52 NGA 4.13223
28 5T52 A2G 4.13223
29 5ZDN CDP 4.2654
30 1OKE BOG 4.31472
31 5N0L ILE 4.40252
32 2QGI UDP 4.43548
33 4TQK NAG 4.6798
34 2VNO GAL GAL FUC 5
35 1TH8 ADP 5.17241
36 1UGY GLA BGC 5.26316
37 4L9Z COA 5.30973
38 6CWH 6LA 5.49451
39 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 5.70175
40 5F6U 5VK 5.73248
41 2NUN ADP 5.88235
42 5NM7 GLY 6.01504
43 2OL1 UMP 6.12245
44 5KL0 G16 6.14035
45 1I58 ADP 6.34921
46 1JV1 UD1 6.35965
47 6C0B MLI 6.41026
48 1UP7 G6P 6.71463
49 2EB5 OXL 6.74157
50 1Q5H DUD 6.80272
51 3GUZ PAF 6.81818
52 1JG9 GLC 7.01754
53 3HCH RSM 7.53425
54 5MUA GAL 8.04196
55 3KP6 SAL 8.60927
56 1RJW ETF 8.84956
57 6ACS CIT 9.30233
58 1I52 CTP 9.32203
59 2XWL CTP 9.41704
60 2J5V PCA 9.53679
61 2B6N ALA PRO THR 9.71223
62 1EYR CDP 10.0877
63 1H7F C5P 10.2041
64 1Q6I FK5 10.2679
65 3JUK UPG 11.032
66 1FRW GTP 11.3402
67 4TV1 36M 11.9522
68 1W55 C 13.4771
69 3P48 DUP 14.966
70 2X65 M1P 19.3452
71 5NNT DPV 21.6216
72 1LVW TYD 23.3898
73 2Y6P CTP 23.9316
74 3K8D CTP 24.6212
75 1R6N 434 24.6446
76 2PA4 UPG 25.387
77 5HS2 CTP 25.8621
78 4Y7U 2KH 28.5714
79 1H5R THM 30.0341
80 1H5S TMP 30.0341
81 1H5T DAU 30.0341
82 1H5R G1P 30.0341
83 1IIM TTP 30.137
84 1WVC CTP 30.5019
85 1YP4 ADP 36.5854
86 1YP4 ADQ 36.5854
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
APoc FAQ
Feedback