Receptor
PDB id Resolution Class Description Source Keywords
2A3E 1.95 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS CHITINASE B1 IN C WITH ALLOSAMIDIN ASPERGILLUS FUMIGATUS (BETA-ALPHA)8 BARREL CHITINASE-ALLOSAMIDIN COMPLEX HYDROLA
Ref.: METHYLXANTHINE DRUGS ARE CHITINASE INHIBITORS: INVE 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
SO4 A:1001;
A:1002;
B:1003;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
NAA AMI NAA D:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
622.625 n/a O=C(N...
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: NAA AMI NAA; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 AO3 1 1
2 NAA AMI NAA 1 1
3 NAA AMI NA1 0.850575 0.984848
4 NAG NGT NAG 0.574468 0.797101
5 NAG NAG NAG NAG NAG 0.55814 0.753846
6 NAG NAG NAG NAG NAG NAG NAG NAG 0.55814 0.753846
7 NDG NAG NAG NAG NAG 0.55814 0.753846
8 NAG NAG NAG NAG NAG NAG 0.55814 0.753846
9 NAG NAG NAG NAG NAG NAG NAG 0.516129 0.710145
10 NAG NAG NAG NAG 0.516129 0.710145
11 NAG NAG NAG 0.516129 0.710145
12 GDL NAG 0.511628 0.738462
13 NGT NAG 0.510638 0.782609
14 NAG NOJ NAG 0.510417 0.690141
15 NAG NOJ NAG NAG 0.510417 0.704225
16 MBG A2G 0.505747 0.723077
17 Z4S NAG NAG 0.494845 0.787879
18 Z3Q NGA 0.489583 0.675676
19 AMV NAG AMU NAG 0.480392 0.757576
20 BGC GAL NGA 0.473118 0.692308
21 6Y2 0.465347 0.675325
22 BMA MAN NAG 0.458333 0.692308
23 NAG NGO 0.458333 0.761194
24 NAG NAG BMA MAN NAG 0.45283 0.753846
25 SN5 NGT SN5 0.45098 0.714286
26 UMG 0.449541 0.704225
27 NAG NAG NAG TMX 0.44898 0.808824
28 NAG GAL NAG 0.438776 0.738462
29 MAN NAG 0.438202 0.692308
30 MAN NAG GAL 0.4375 0.692308
31 NDG NAG 0.434783 0.753846
32 GAL NAG GAL 0.43299 0.692308
33 GUM 0.431193 0.704225
34 NAG NAG BMA 0.43 0.695652
35 A2G NAG 0.428571 0.738462
36 MBG NAG 0.428571 0.723077
37 BGC GAL NAG 0.424242 0.692308
38 BMA MAN MAN NAG GAL NAG 0.421053 0.738462
39 GAL NGA 0.419355 0.656716
40 BGC GAL GLA NGA 0.417476 0.692308
41 BDP NPO NDG BDP NDG 0.415254 0.675325
42 3QL 0.412371 0.772727
43 NAG GAL NAG GAL 0.411765 0.738462
44 NAG GAL NAG GAL NAG GAL 0.411765 0.753846
45 GAL NAG GAL NAG GAL 0.411765 0.738462
46 NAG NAG BMA MAN MAN NAG GAL NAG 0.408333 0.753846
47 SN5 NGT 0.405941 0.714286
48 MMA MAN NAG 0.40404 0.723077
49 GAL NGA A2G 0.402062 0.738462
50 AMU NAG 0.401961 0.742424
51 NAG NAG BMA MAN MAN NAG NAG 0.401639 0.710145
52 NDG BMA MAN MAN NAG GAL NAG 0.4 0.753846
Similar Ligands (3D)
Ligand no: 1; Ligand: NAA AMI NAA; 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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