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Receptor
PDB id Resolution Class Description Source Keywords
4TX6 1.9 Å EC: 3.2.1.14 AFCHIA1 IN COMPLEX WITH COMPOUND 1 ASPERGILLUS FUMIGATUS A1163 PLANT-TYPE INHIBITION HYDROLASE
Ref.: SCREENING-BASED DISCOVERY OF ASPERGILLUS FUMIGATUS PLANT-TYPE CHITINASE INHIBITORS FEBS LETT V. 588 3282 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:403;
B:407;
B:403;
B:406;
A:409;
A:402;
A:408;
B:404;
B:405;
A:407;
A:406;
A:405;
B:402;
A:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
38B A:401;
B:401;
Valid;
Valid;
none;
none;
ic50 = 2.6 uM
257.245 C13 H11 N3 O3 CC1=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TX6 1.9 Å EC: 3.2.1.14 AFCHIA1 IN COMPLEX WITH COMPOUND 1 ASPERGILLUS FUMIGATUS A1163 PLANT-TYPE INHIBITION HYDROLASE
Ref.: SCREENING-BASED DISCOVERY OF ASPERGILLUS FUMIGATUS PLANT-TYPE CHITINASE INHIBITORS FEBS LETT V. 588 3282 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4TX6 ic50 = 2.6 uM 38B C13 H11 N3 O3 CC1=Nc2c(c....
2 2XTK ic50 = 164 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
3 2XVN ic50 = 112 uM KLS C9 H12 N4 O CNC(=O)NC(....
4 2XUC ic50 = 79 uM XRG C4 H10 N4 O [H]/N=C(NC....
5 2UY4 Ki = 21 uM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
6 4TXE ic50 = 2.4 uM 38F C20 H25 N O2 Cc1ccc(cc1....
7 2UY3 Ki = 600 uM H33 C7 H7 Cl N4 O2 CN1c2c([nH....
8 2UY5 Ki = 3.2 uM H35 C10 H9 N5 O c1cc(oc1)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 38B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 38B 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TX6; Ligand: 38B; Similar sites found with APoc: 29
This union binding pocket(no: 1) in the query (biounit: 4tx6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3CQO FUC 2.04778
2 2DT3 NAG NAG NAG NAG NAG NAG 2.25806
3 1NWU NAG NAG NAG NDG 2.25806
4 3HYW DCQ 2.25806
5 4IGH FMN 2.25806
6 4IGH ORO 2.25806
7 4IGH 1EA 2.25806
8 2PTR 2SA 2.25806
9 4P8X NAG NAG NAG NAG NAG NAG 2.58065
10 4UOZ GLA 2.58065
11 5FYR INS 2.68456
12 4UCF GLA 2.90323
13 1JNQ EGT 2.90323
14 3I7S PYR 3.08219
15 3TTY GLA 3.22581
16 5MB4 NAG 3.54839
17 2G50 PYR 3.87097
18 1RM0 D6P 4.19355
19 1RM0 NAI 4.19355
20 5L2R MLA 4.51613
21 3G08 FEE 5.26316
22 1KWK GAL 7.09677
23 3VV1 GAL FUC 7.5
24 2W92 NGT 7.74194
25 4B3J ADP 7.74194
26 4IV9 TSR 9.35484
27 1JXN MFU 9.91736
28 5A7C 5D4 12.3894
29 5Y2C NAG NAG NAG NAG NAG 24.5161
30 1NX0 ALA LYS ALA ILE ALA 50
Pocket No.: 2; Query (leader) PDB : 4TX6; Ligand: 38B; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 4tx6.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2XG9 NOJ GLC 1.6129
2 3OTI C0T 1.93548
3 3GE7 AFQ 2.25806
4 1OJ7 NZQ 2.90323
5 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 3.10345
6 3T3Z 9PL 3.22581
7 1VEM GLC GLC 3.54839
8 4LXH C1E 3.61011
9 6G5Q EMZ 4.51613
10 1H16 DTL 4.83871
11 4BWL MN9 5.26316
12 3A7R LAQ 6.12903
13 1XXA ARG 8.97436
14 4B7X NAP 10.6452
15 1YRO GDU 13.0081
16 3ZNR NU9 14.1935
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