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:564;
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 HYDROLYSIS CHITIN 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 NAG NGT n/a n/a
2 5Z7O - CBS CBS 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 NAA AMI n/a n/a
15 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
70% Homology Family (15)
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 NAG NGT n/a n/a
2 5Z7O - CBS CBS 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 NAA AMI n/a n/a
15 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
50% Homology Family (17)
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 NAG NGT n/a n/a
2 5Z7O - CBS CBS 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 NAA AMI n/a n/a
15 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
16 3B9A Kd = 0.09 uM NAG NAG NAG NAG NAG NAG n/a n/a
17 3B9D - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AO3; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 NAA NAA AMI 1 1
2 AO3 1 1
3 NA1 NAA AMI 0.850575 0.984848
4 NAG NAG NGT 0.574468 0.797101
5 NAG NAG NDG 0.55814 0.753846
6 NDG NAG NAG 0.55814 0.753846
7 NAG NAG NAG NAG NAG 0.55814 0.753846
8 NAG NAG NDG NAG 0.55814 0.753846
9 NAG NAG NAG NDG 0.55814 0.753846
10 NAG NAG NAG NAG NAG NAG 0.55814 0.753846
11 NAG NAG NAG NAG NDG 0.55814 0.753846
12 NDG NAG NAG NDG 0.55814 0.753846
13 CTO 0.55814 0.753846
14 NDG NAG NAG NAG 0.55814 0.753846
15 NAG NAG NAG NAG NAG NAG NAG NAG 0.55814 0.753846
16 NAG NAG NAG 0.516129 0.710145
17 NAG NAG NAG NAG 0.516129 0.710145
18 CBS 0.511628 0.738462
19 NAG GDL 0.511628 0.738462
20 CBS CBS 0.511628 0.738462
21 NDG NAG 0.511628 0.738462
22 NGT NAG 0.510638 0.782609
23 NOJ NAG NAG NAG 0.510417 0.704225
24 NOJ NAG NAG 0.510417 0.690141
25 MBG A2G 0.505747 0.723077
26 A2G MBG 0.505747 0.723077
27 Z4S NAG NAG 0.494845 0.787879
28 DLD 0.484536 0.684932
29 NAG AMU NAG AMV 0.480392 0.757576
30 NGA GAL BGC 0.473118 0.692308
31 6Y2 0.465347 0.675325
32 SN5 SN5 NGT 0.45098 0.714286
33 UMG 0.449541 0.704225
34 TCG 0.44898 0.808824
35 NAG NAG 0.44086 0.681159
36 NAG NDG 0.44086 0.681159
37 NAG GAL NAG 0.438776 0.738462
38 GAL NAG MAN 0.4375 0.692308
39 NAG MAN 0.434783 0.723077
40 NAG GAL 0.433333 0.692308
41 GAL NAG 0.433333 0.692308
42 GUM 0.431193 0.704225
43 NAG NAG BMA 0.43 0.695652
44 NAG NDG BMA 0.43 0.695652
45 NAG NGA 0.428571 0.738462
46 NAG MBG 0.428571 0.723077
47 NAG A2G 0.428571 0.738462
48 NAG BMA NAG MAN MAN NAG NAG 0.426087 0.753846
49 NAG NAG BMA MAN NAG 0.426087 0.710145
50 NAG GAL BGC 0.424242 0.692308
51 GLC GAL NAG GAL 0.421569 0.692308
52 LAT NAG GAL 0.421569 0.692308
53 NAG MAN BMA MAN NAG GAL 0.421053 0.738462
54 GAL NAG GAL 0.42 0.671642
55 NGA GAL 0.419355 0.656716
56 NGA GLA GAL BGC 0.417476 0.692308
57 NDG BDP BDP NPO NDG 0.415254 0.675325
58 3QL 0.412371 0.772727
59 NAG GAL GAL NAG 0.411765 0.738462
60 NAG GAL GAL NAG GAL 0.411765 0.738462
61 GAL NAG GAL NAG GAL NAG 0.411765 0.753846
62 NAG NAG BMA MAN MAN NAG GAL NAG 0.408333 0.753846
63 NAG MAN BMA 0.408163 0.692308
64 SN5 NGT 0.405941 0.714286
65 NAG MAN MAN 0.405941 0.692308
66 NAG MAN MMA 0.40404 0.723077
67 GAL NGA A2G 0.402062 0.738462
68 NAG MUB 0.401961 0.742424
69 NAG AMU 0.401961 0.742424
70 NAG NAG BMA MAN MAN NAG NAG 0.401639 0.710145
71 NAG MAN BMA NDG MAN NAG GAL 0.4 0.753846
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WK2; Ligand: SN5 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 NGT; 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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