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Receptor
PDB id Resolution Class Description Source Keywords
2a3b 1.9 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS CHITINASE B1 IN COMPLEX WITH CAFFEINE ASPERGILLUS FUMIGATUS (BETA-ALPHA)8 BARREL CHITINASE-CAFFEINE COMPLEX HYDROLASE
Ref.: METHYLXANTHINE DRUGS ARE CHITINASE INHIBITORS: INVESTIGATION OF INHIBITION AND BINDING MODES. CHEM.BIOL. V. 12 973 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CFF A:1433;
A:1434;
A:1435;
B:2433;
B:2434;
B:2435;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
ic50 = 469 uM
194.191 C8 H10 N4 O2 Cn1cn...
SO4 A:1001;
A:1002;
A:1006;
A:1008;
A:1009;
A:1011;
B:1003;
B:1004;
B:1005;
B:1007;
B:1010;
B:1012;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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 INHIBITOR 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 NAA AMI n/a n/a
7 1W9V ic50 = 1.1 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC Ki = 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 ic50 = 0.5 uM 0AR DPR ASP HIS UN1 n/a n/a
70% Homology Family (9)
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 NAA AMI n/a n/a
7 1W9V ic50 = 1.1 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC Ki = 81 uM ZRG C11 H22 N6 O3 [H]/N=C(/N....
50% Homology Family (14)
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 NAA AMI n/a n/a
7 1W9V ic50 = 1.1 uM VR0 MEA IAS IAS DAL n/a n/a
8 2IUZ Ki = 2.8 uM D1H C16 H18 N8 O4 Cn1cnc2c1C....
9 3CHC Ki = 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 ic50 = 0.5 uM 0AR DPR ASP HIS UN1 n/a n/a
14 3G6M Ki = 19.7 mM CFF C8 H10 N4 O2 Cn1cnc2c1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CFF; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CFF 1 1
2 D1H 0.574468 0.842105
3 DW0 0.54 0.827586
4 X0T 0.481481 0.761905
5 PNX 0.45 0.786885
6 37T 0.411765 0.979592
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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