Receptor
PDB id Resolution Class Description Source Keywords
5NRF 1.45 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF HUMAN CHITOTRIOSIDASE-1 (HCHIT) CATALYT IN COMPLEX WITH COMPOUND 7I HOMO SAPIENS CHITOTRIOSIDASE-1 (HCHIT) CATALYTIC DOMAIN IN COMPLEX WITH C7I HYDROLASE
Ref.: TARGETING ACIDIC MAMMALIAN CHITINASE IS EFFECTIVE I MODEL OF ASTHMA. J. MED. CHEM. V. 61 695 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:402;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
95Q A:401;
Valid;
none;
ic50 = 163 nM
410.943 C22 H27 Cl N6 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ZE8 1.5 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF HUMAN CHITOTRIOSIDASE-1 (HCHIT) CATALYT IN COMPLEX WITH COMPOUND OATD-01 HOMO SAPIENS CHITINASE CHITIN BINDING HYDROLASE
Ref.: DISCOVERY OF OATD-01 , A FIRST-IN-CLASS CHITINASE I AS POTENTIAL NEW THERAPEUTICS FOR IDIOPATHIC PULMON FIBROSIS. J.MED.CHEM. 2020
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4WKH - NAG NAG n/a n/a
2 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
3 4WK9 - NAG NAG n/a n/a
4 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
5 4WKF - NAG NAG n/a n/a
6 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
7 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
8 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
9 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
10 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
70% Homology Family (27)
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 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
15 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
16 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
17 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
18 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
19 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
20 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
21 3RM9 Kd = 17 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 C17 H22 N6 O3 Cc1ccnc(c1....
24 3FY1 - NAA AMI NA1 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
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: 95Q; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 95Q 1 1
2 95N 0.471264 0.888889
3 QGB 0.42268 0.838235
Similar Ligands (3D)
Ligand no: 1; Ligand: 95Q; Similar ligands found: 1
No: Ligand Similarity coefficient
1 95K 0.9197
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6ZE8; Ligand: QGB; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6ze8.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6HM1 AO3 45.2055
Pocket No.: 2; Query (leader) PDB : 6ZE8; Ligand: QGB; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6ze8.bio5) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6HM1 AO3 45.2055
Pocket No.: 3; Query (leader) PDB : 6ZE8; Ligand: QGB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6ze8.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6ZE8; Ligand: QGB; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 6ze8.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6HM1 AO3 45.2055
Pocket No.: 5; Query (leader) PDB : 6ZE8; Ligand: QGB; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 6ze8.bio6) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6HM1 AO3 45.2055
Pocket No.: 6; Query (leader) PDB : 6ZE8; Ligand: QGB; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 6ze8.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6JMN BV0 41.0959
2 6HM1 AO3 45.2055
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