Receptor
PDB id Resolution Class Description Source Keywords
2XUC 2.3 Å EC: 3.2.1.14 NATURAL PRODUCT-GUIDED DISCOVERY OF A FUNGAL CHITINASE INHIB ASPERGILLUS FUMIGATUS HYDROLASE ASPERGILLOSIS
Ref.: NATURAL PRODUCT-GUIDED DISCOVERY OF A FUNGAL CHITIN INHIBITOR. CHEM.BIOL. V. 17 1275 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1341;
B:1342;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
PO4 A:1340;
B:1340;
B:1341;
C:1338;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
XRG A:1338;
A:1339;
B:1338;
B:1339;
C:1337;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
ic50 = 79 uM
130.148 C4 H10 N4 O [H]/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: XRG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 XRG 1 1
2 KLS 0.459459 0.78125
3 MMU 0.428571 0.692308
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4tx6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4TX6; Ligand: 38B; 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: 4tx6.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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