Receptor
PDB id Resolution Class Description Source Keywords
2IUZ 1.95 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS CHITINASE B1 IN COMPLEX WITH C2-DICAFFEINE ASPERGILLUS FUMIGATUS HYDROLASE GLYCOSIDASE (BETA-ALPHA)8 BARREL CHITINASE- C2DICAFFEINE COMPLEX
Ref.: SCREENING-BASED DISCOVERY AND STRUCTURAL DISSECTION OF A NOVEL FAMILY 18 CHITINASE INHIBITOR J.BIOL.CHEM. V. 281 27278 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D1H A:1440;
B:1438;
Valid;
Valid;
none;
none;
Ki = 2.8 uM
386.365 C16 H18 N8 O4 Cn1cn...
SO4 A:1434;
A:1435;
A:1436;
A:1437;
A:1438;
A:1439;
B:1433;
B:1434;
B:1435;
B:1436;
B:1437;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W9U 1.85 Å EC: 3.2.1.14 SPECIFICITY AND AFFNITY OF NATURAL PRODUCT CYCLOPENTAPEPTIDE ARGADIN AGAINST ASPERGILLUS FUMIGATUS CHITINASE ASPERGILLUS FUMIGATUS CHITINASE ARGADIN CYCLOPENTAPEPTIDE INHIBITORS CHITINASE INHIBITORS GLYCOSIDASE HYDROLASE-HYDROLASE INHIBITOR COMP
Ref.: SPECIFICITY AND AFFINITY OF NATURAL PRODUCT CYCLOPENTAPEPTIDE INHIBITORS AGAINST ASPERGILLUS FU HUMAN AND BACTERIAL CHITINASES CHEM.BIOL. V. 12 65 2005
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3CHD ic50 = 12 uM WRG C20 H30 N6 O5 [H]/N=C(NC....
2 3CH9 ic50 = 500 uM XRG C4 H10 N4 O [H]/N=C(NC....
3 3CHF ic50 = 4.3 uM ACE DAL VR0 MEA ASP n/a n/a
4 3CHE ic50 = 5.1 uM ACE VR0 MEA ASP n/a n/a
5 2A3B ic50 = 469 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
6 2A3E - NAA AMI NAA n/a n/a
7 1W9V Kd = 0.46 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC ic50 = 81 uM ZRG C11 H22 N6 O3 [H]/N=C(/N....
10 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
11 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
12 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
13 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3CHD ic50 = 12 uM WRG C20 H30 N6 O5 [H]/N=C(NC....
2 3CH9 ic50 = 500 uM XRG C4 H10 N4 O [H]/N=C(NC....
3 3CHF ic50 = 4.3 uM ACE DAL VR0 MEA ASP n/a n/a
4 3CHE ic50 = 5.1 uM ACE VR0 MEA ASP n/a n/a
5 2A3B ic50 = 469 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
6 2A3E - NAA AMI NAA n/a n/a
7 1W9V Kd = 0.46 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC ic50 = 81 uM ZRG C11 H22 N6 O3 [H]/N=C(/N....
10 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
11 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3CHD ic50 = 12 uM WRG C20 H30 N6 O5 [H]/N=C(NC....
2 3CH9 ic50 = 500 uM XRG C4 H10 N4 O [H]/N=C(NC....
3 3CHF ic50 = 4.3 uM ACE DAL VR0 MEA ASP n/a n/a
4 3CHE ic50 = 5.1 uM ACE VR0 MEA ASP n/a n/a
5 2A3B ic50 = 469 uM CFF C8 H10 N4 O2 Cn1cnc2c1C....
6 2A3E - NAA AMI NAA n/a n/a
7 1W9V Kd = 0.46 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC ic50 = 81 uM ZRG C11 H22 N6 O3 [H]/N=C(/N....
10 3G6M Ki = 19.7 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: D1H; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 D1H 1 1
2 DW0 0.8 0.982759
3 PNX 0.654545 0.873016
4 CFF 0.574468 0.842105
5 CX9 0.553846 0.966102
Similar Ligands (3D)
Ligand no: 1; Ligand: D1H; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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