Receptor
PDB id Resolution Class Description Source Keywords
6JMN 2.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF OSTRINIA FURNACALIS CHITINASE H COMPLEX COMPOUND 2-8-S2 OSTRINIA FURNACALIS CHITIANSE COMPLEX OSTRINIA FURNACALIS INHIBITOR HYDROLAS
Ref.: A SERIES OF COMPOUNDS BEARING A DIPYRIDO-PYRIMIDINE ACTING AS NOVEL HUMAN AND INSECT PEST CHITINASE INH J.MED.CHEM. V. 63 987 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:603;
A:602;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
BV0 A:601;
 Valid;
 none;
 Kd = 0.085 uM
445.494 C24 H25 N6 O3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JMN 2.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF OSTRINIA FURNACALIS CHITINASE H COMPLEX COMPOUND 2-8-S2 OSTRINIA FURNACALIS CHITIANSE COMPLEX OSTRINIA FURNACALIS INHIBITOR HYDROLAS
Ref.: A SERIES OF COMPOUNDS BEARING A DIPYRIDO-PYRIMIDINE ACTING AS NOVEL HUMAN AND INSECT PEST CHITINASE INH J.MED.CHEM. V. 63 987 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6JMN Kd = 0.085 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2WM0 Ki = 0.25 uM NAG NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG n/a n/a
3 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
4 2WLZ - NGT NAG n/a n/a
5 2WLY Ki = 30 uM SN5 NGT n/a n/a
6 5Z7P - NAG NAG NAG n/a n/a
7 1K9T - NAG NAG NAG NAG n/a n/a
8 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
9 5Z7N - NDG NAG NAG NAG NAG n/a n/a
10 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
11 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
12 5Z7M - NDG NAG NAG NAG NAG NAG n/a n/a
13 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
14 1FFQ - NAA AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
16 6JMN Kd = 0.085 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2WM0 Ki = 0.25 uM NAG NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG n/a n/a
3 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
4 2WLZ - NGT NAG n/a n/a
5 2WLY Ki = 30 uM SN5 NGT n/a n/a
6 5Z7P - NAG NAG NAG n/a n/a
7 1K9T - NAG NAG NAG NAG n/a n/a
8 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
9 5Z7N - NDG NAG NAG NAG NAG n/a n/a
10 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
11 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
12 5Z7M - NDG NAG NAG NAG NAG NAG n/a n/a
13 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
14 1FFQ - NAA AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
16 6JMN Kd = 0.085 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
17 3B9A Kd = 0.09 uM NAG NAG NAG NAG NAG NAG n/a n/a
18 3B9D - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BV0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BV0 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BV0; Similar ligands found: 1
No: Ligand Similarity coefficient
1 BU0 0.9084
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6JMN; Ligand: BV0; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 6jmn.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3WD1 ST7 32.7968
2 3RM4 3RM 36.7089
3 2DT3 NAG NAG NAG NAG NAG NAG 39.8892
4 6ZE8 QGB 41.0959
5 3WQV GCS GCS GCS GCS GCS 42.0253
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