Receptor
PDB id Resolution Class Description Source Keywords
1WB0 1.65 Å EC: 3.2.1.14 SPECIFICITY AND AFFINITY OF NATURAL PRODUCT CYCLOPENTAPEPTID INHIBITOR ARGIFIN AGAINST HUMAN CHITINASE HOMO SAPIENS CYCLOPENTAPEPTIDE INHIBITORS CHITINASE INHIBITORS CARBOHYDMETABOLISM CHITIN DEGRADATION CHITIN-BINDING GLYCOSIDASEHYDROLASE-HYDROLASE INHIBITOR COMPLEX
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
GOL A:1397;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IPA A:1393;
Invalid;
none;
submit data
60.095 C3 H8 O CC(C)...
SO4 A:1394;
A:1395;
A:1396;
A:469;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
VR0 MEA IAS IAS DAL B:1388;
Valid;
none;
ic50 = 4.5 uM
673.684 n/a O=C(N...
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 22 families.
1 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
2 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 2DT0 - NAG NAG NAG n/a n/a
6 2DT1 - NAG NAG NAG NAG n/a n/a
7 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
8 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
9 4WKH - NAG NAG n/a n/a
10 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
11 4WK9 - NAG NAG n/a n/a
12 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
13 4WKF - NAG NAG n/a n/a
14 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
15 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
16 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
17 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
18 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
19 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
20 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
21 3FY1 - NAA AMI NA1 n/a n/a
22 4P8V Kd = 204 uM NAG NAG n/a n/a
23 4AY1 - NAG NAG NAG NAG n/a n/a
24 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 6JAW Ki = 2.18 uM BBO C19 H20 N2 O3 c1cc2cccc3....
3 6JAX - GCS GCS GCS GCS GCS GCS GCS GCS n/a n/a
4 6JAV Ki = 1.72 uM BC0 C20 H19 Cl N4 S2 CN1Cc2c(c3....
5 6JAY Ki = 1.99 uM JUK C22 H22 N5 O4 c1cc(oc1)C....
6 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
7 1NWU - NAG NAG NAG NDG n/a n/a
8 1HJW - NAG NAG NAG NAG NAG n/a n/a
9 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
10 3WQW - GCS GCS GCS GCS GCS n/a n/a
11 1ZB5 - TRP PRO TRP n/a n/a
12 2DSU - NDG NAG NAG n/a n/a
13 1ZBC - TRP PRO TRP n/a n/a
14 2DT0 - NAG NAG NAG n/a n/a
15 2DT1 - NAG NAG NAG NAG n/a n/a
16 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
17 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
18 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
19 5Y2C - NAG NAG NAG NAG NAG n/a n/a
20 4WKH - NAG NAG n/a n/a
21 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
22 4WK9 - NAG NAG n/a n/a
23 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
24 4WKF - NAG NAG n/a n/a
25 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
26 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
27 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
28 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
29 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
30 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
31 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
32 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
33 3FY1 - NAA AMI NA1 n/a n/a
34 4P8V Kd = 204 uM NAG NAG n/a n/a
35 4AY1 - NAG NAG NAG NAG n/a n/a
36 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
37 4R5E Kd = 0.00000145 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VR0 MEA IAS IAS DAL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VR0 MEA IAS IAS DAL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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