Receptor
PDB id Resolution Class Description Source Keywords
1WAW 1.75 Å EC: 3.2.1.14 SPECIFICITY AND AFFINITY OF NATURAL PRODUCT CYCLOPENTAPEPTID INHIBITOR ARGADIN AGAINST HUMAN CHITINASE HOMO SAPIENS HUMAN CHITINASE ARGADIN CYCLOPENTAPEPTIDE INHIBITORS CHITINHIBITORS 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0AR DPR ASP HIS UN1 B:1392;
Valid;
none;
ic50 = 0.013 uM
674.716 n/a O=C([...
GOL A:1389;
A:1390;
A:1391;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IPA A:1397;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
SO4 A:1398;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WAW 1.75 Å EC: 3.2.1.14 SPECIFICITY AND AFFINITY OF NATURAL PRODUCT CYCLOPENTAPEPTID INHIBITOR ARGADIN AGAINST HUMAN CHITINASE HOMO SAPIENS HUMAN CHITINASE ARGADIN CYCLOPENTAPEPTIDE INHIBITORS CHITINHIBITORS 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
2 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 1ZBC - TRP PRO TRP n/a n/a
5 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
6 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
7 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
8 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
9 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
10 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
11 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
12 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
13 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
14 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
15 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
16 3FY1 - NA1 NAA AMI n/a n/a
17 4P8V Kd = 204 uM NAG NAG n/a n/a
18 4AY1 - NAG NAG NAG NAG n/a n/a
19 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
5 3WQW - GCS GCS GCS GCS GCS n/a n/a
6 1ZB5 - TRP PRO TRP n/a n/a
7 2DSU - NDG NAG NAG n/a n/a
8 1ZBC - TRP PRO TRP n/a n/a
9 2DT0 - NAG NAG NAG n/a n/a
10 2DT1 - NAG NAG NAG NAG n/a n/a
11 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
12 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
13 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
14 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
15 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
16 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
17 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
18 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
19 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
20 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
21 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
22 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
23 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
24 3FY1 - NA1 NAA AMI n/a n/a
25 4P8V Kd = 204 uM NAG NAG n/a n/a
26 4AY1 - NAG NAG NAG NAG n/a n/a
27 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0AR DPR ASP HIS UN1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0AR DPR ASP HIS UN1 1 1
2 0AR DPR UN2 HIS UN1 0.708029 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
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