Receptor
PDB id Resolution Class Description Source Keywords
1X6N 2 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF S. MARCESCENS CHITINASE A MUTANT W167A WITH ALLOSAMIDIN SERRATIA MARCESCENS INHIBITOR COMPLEX HYDROLASE
Ref.: MUATION OF TRP167 AT THE -3 SUBSITE OF THE CHITIN-B CLEFT OF S. MARCESCENS CHITINASE A CAUSES ENHANCED TRANSGLYCOSYLATION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AO3 A:601;
 Valid;
 none;
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622.619 C25 H42 N4 O14 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WK2 2.05 Å EC: 3.2.1.14 CHITINASE A FROM SERRATIA MARCESCENS ATCC990 IN COMPLEX WITH CHITOTRIO-THIAZOLINE DITHIOAMIDE. SERRATIA MARCESCENS HYDROLASE THIAZOLINES CHITINASE A GLYCOSIDASE CHITIN HYDCHITIN DEGRADATION POLYSACCHARIDE DEGRADATION FAMILY 18 CHITINASES CARBOHYDRATE METABOLISM
Ref.: CHITINASE INHIBITION BY CHITOBIOSE AND CHITOTRIOSE THIAZOLINES. ANGEW.CHEM.INT.ED.ENGL. V. 49 2599 2010
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 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
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: AO3; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 AO3 1 1
2 NAA AMI NAA 1 1
3 NAA AMI NA1 0.850575 0.984848
4 NAG NGT NAG 0.574468 0.797101
5 NAG NAG NAG NAG NAG 0.55814 0.753846
6 NAG NAG NAG NAG NAG NAG NAG NAG 0.55814 0.753846
7 NDG NAG NAG NAG NAG 0.55814 0.753846
8 NAG NAG NAG NAG NAG NAG 0.55814 0.753846
9 NAG NAG NAG NAG NAG NAG NAG 0.516129 0.710145
10 NAG NAG NAG NAG 0.516129 0.710145
11 NAG NAG NAG 0.516129 0.710145
12 GDL NAG 0.511628 0.738462
13 NGT NAG 0.510638 0.782609
14 NAG NOJ NAG 0.510417 0.690141
15 NAG NOJ NAG NAG 0.510417 0.704225
16 MBG A2G 0.505747 0.723077
17 Z4S NAG NAG 0.494845 0.787879
18 Z3Q NGA 0.489583 0.675676
19 AMV NAG AMU NAG 0.480392 0.757576
20 BGC GAL NGA 0.473118 0.692308
21 6Y2 0.465347 0.675325
22 BMA MAN NAG 0.458333 0.692308
23 NAG NGO 0.458333 0.761194
24 NAG NAG BMA MAN NAG 0.45283 0.753846
25 SN5 NGT SN5 0.45098 0.714286
26 UMG 0.449541 0.704225
27 NAG NAG NAG TMX 0.44898 0.808824
28 NAG GAL NAG 0.438776 0.738462
29 MAN NAG 0.438202 0.692308
30 MAN NAG GAL 0.4375 0.692308
31 NDG NAG 0.434783 0.753846
32 GAL NAG GAL 0.43299 0.692308
33 GUM 0.431193 0.704225
34 NAG NAG BMA 0.43 0.695652
35 A2G NAG 0.428571 0.738462
36 MBG NAG 0.428571 0.723077
37 BGC GAL NAG 0.424242 0.692308
38 BMA MAN MAN NAG GAL NAG 0.421053 0.738462
39 GAL NGA 0.419355 0.656716
40 BGC GAL GLA NGA 0.417476 0.692308
41 BDP NPO NDG BDP NDG 0.415254 0.675325
42 3QL 0.412371 0.772727
43 NAG GAL NAG GAL 0.411765 0.738462
44 NAG GAL NAG GAL NAG GAL 0.411765 0.753846
45 GAL NAG GAL NAG GAL 0.411765 0.738462
46 NAG NAG BMA MAN MAN NAG GAL NAG 0.408333 0.753846
47 SN5 NGT 0.405941 0.714286
48 MMA MAN NAG 0.40404 0.723077
49 GAL NGA A2G 0.402062 0.738462
50 AMU NAG 0.401961 0.742424
51 NAG NAG BMA MAN MAN NAG NAG 0.401639 0.710145
52 NDG BMA MAN MAN NAG GAL NAG 0.4 0.753846
Similar Ligands (3D)
Ligand no: 1; Ligand: AO3; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WK2; Ligand: SN5 NGT SN5; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 38.1201
2 4P8X NAG NAG NAG NAG NAG NAG 39.3531
3 1NWU NAG NAG NAG NDG 40.884
Pocket No.: 2; Query (leader) PDB : 2WK2; Ligand: SN5 SN5; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y2C NAG NAG NAG NAG NAG 38.1201
2 4P8X NAG NAG NAG NAG NAG NAG 39.3531
3 1NWU NAG NAG NAG NDG 40.884
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