Receptor
PDB id Resolution Class Description Source Keywords
2xvn 2.35 Å EC: 3.2.1.14 A. FUMIGATUS CHITINASE A1 PHENYL-METHYLGUANYLUREA COMPLEX ASPERGILLUS FUMIGATUS HYDROLASE INHIBITOR
Ref.: NATURAL PRODUCT-GUIDED DISCOVERY OF A FUNGAL CHITINASE INHIBITOR. CHEM.BIOL. V. 17 1275 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1338;
B:1339;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
KLS A:1338;
B:1340;
Valid;
Valid;
none;
none;
ic50 = 112 uM
192.218 C9 H12 N4 O CNC(=...
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 21 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 17 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: KLS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 KLS 1 1
2 BSU 0.461538 0.666667
3 XRG 0.459459 0.78125
4 PHU 0.414634 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TX6; Ligand: 38B; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4tx6.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NWU NAG NAG NAG NDG 0.000005075 0.56763 2.25806
2 2DT3 NAG NAG NAG NAG NAG NAG 0.00000361 0.56737 2.25806
3 4IGH FMN 0.04596 0.41139 2.25806
4 4IGH ORO 0.04596 0.41139 2.25806
5 4IGH 1EA 0.04596 0.41139 2.25806
6 2PTR 2SA 0.01966 0.40112 2.25806
7 4P8X NAG NAG NAG NAG NAG NAG 0.0002469 0.48219 2.58065
8 4UOZ GLA 0.001933 0.41561 2.58065
9 4UCF GLA 0.003947 0.40723 2.90323
10 1JNQ EGT 0.01101 0.40008 2.90323
11 3TTY GLA 0.001596 0.41852 3.22581
12 2G50 PYR 0.01911 0.40673 3.87097
13 1RM0 D6P 0.02715 0.4149 4.19355
14 1RM0 NAI 0.03608 0.40626 4.19355
15 3G08 FEE 0.02047 0.42343 5.26316
16 3SXF BK5 0.02596 0.40245 11.2903
Pocket No.: 2; Query (leader) PDB : 4TX6; Ligand: 38B; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 4tx6.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XG9 NOJ GLC 0.02021 0.41721 1.6129
2 3OTI C0T 0.02372 0.40156 1.93548
3 1OJ7 NZQ 0.02476 0.41264 2.90323
4 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.01032 0.41121 3.10345
5 1VEM GLC GLC 0.02468 0.40719 3.54839
6 4LXH C1E 0.01454 0.40212 3.61011
7 5XVQ SAH 0.02351 0.40031 3.87324
8 3A7R LAQ 0.03081 0.4077 6.12903
9 1YRO GDU 0.04332 0.40189 13.0081
10 3ZNR NU9 0.01453 0.404 14.1935
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