Receptor
PDB id Resolution Class Description Source Keywords
6JAW 1.98 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF OSTRINIA FURNACALIS GROUP II CHITINASE DOMAIN 1 IN COMPLEX WITH A NAPTHALIMIDE DERIVATIVE OSTRINIA FURNACALIS INHIBITOR COMPLEX CHITINASE HYDROLASE
Ref.: STRUCTURAL DISSECTION REVEALS A GENERAL MECHANISTIC PRINCIPLE FOR GROUP II CHITINASE (CHTII) INHIBITION J.BIOL.CHEM. V. 294 9358 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:2102;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
BBO A:2101;
 Valid;
 none;
 Ki = 2.18 uM
324.374 C19 H20 N2 O3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JAV 1.44 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF OSTRINIA FURNACALIS GROUP II CHITINASE DOMAIN 1 IN COMPLEX WITH A PIPERIDINE-THIENOPYRIDINE DERIVA OSTRINIA FURNACALIS INHIBITOR COMPLEX CHITINASE HYDROLASE
Ref.: STRUCTURAL DISSECTION REVEALS A GENERAL MECHANISTIC PRINCIPLE FOR GROUP II CHITINASE (CHTII) INHIBITION J.BIOL.CHEM. V. 294 9358 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 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....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 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 5Y2C - NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 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 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
12 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
13 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
14 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
15 6KXN - NAG NAG n/a n/a
16 6KXL - NAG C8 H15 N O6 CC(=O)N[C@....
17 6KXM - NAG NAG n/a n/a
18 1ZB5 - TRP PRO TRP n/a n/a
19 2DSU - NDG NAG NAG n/a n/a
20 1ZBC - TRP PRO TRP n/a n/a
21 2DT0 - NAG NAG NAG n/a n/a
22 2DT1 - NAG NAG NAG NAG n/a n/a
23 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
24 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
25 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
26 5Y2C - NAG NAG NAG NAG NAG n/a n/a
27 4WKH - NAG NAG n/a n/a
28 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
29 4WK9 - NAG NAG n/a n/a
30 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
31 4WKF - NAG NAG n/a n/a
32 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
33 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
34 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
35 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
36 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
37 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
38 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
39 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
40 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
41 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
42 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
43 3FY1 - NAA AMI NA1 n/a n/a
44 4P8V Kd = 204 uM NAG NAG n/a n/a
45 4AY1 - NAG NAG NAG NAG n/a n/a
46 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
47 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BBO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BBO 1 1
2 ALR 0.435484 0.711538
Similar Ligands (3D)
Ligand no: 1; Ligand: BBO; Similar ligands found: 18
No: Ligand Similarity coefficient
1 5V3 0.9063
2 M0V 0.8989
3 PNX 0.8925
4 MF5 0.8860
5 P34 0.8824
6 C17 0.8818
7 EBB 0.8813
8 YC8 0.8770
9 DBT 0.8768
10 FZ8 0.8692
11 JP3 0.8680
12 0RU 0.8624
13 AOB 0.8606
14 QDR 0.8572
15 M16 0.8569
16 IDE 0.8564
17 RPB 0.8532
18 C56 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6JAV; Ligand: BC0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6jav.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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