Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1568;
A:1569;
A:1570;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
SN5 SN5 C:1;
 Valid;
 none;
 submit data
456.537 n/a S=C(N...
SN5 NGT SN5 B:1;
 Valid;
 none;
 Ki = 0.15 uM
657.783 n/a S=C(N...
View in 3D viewer
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: SN5 SN5; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 SN5 SN5 1 1
2 GDL NAG 0.725806 0.826923
3 NDG NAG NAG NAG NAG 0.681818 0.811321
4 NAG NAG NAG NAG NAG 0.681818 0.811321
5 NAG NAG NAG NAG NAG NAG NAG NAG 0.681818 0.811321
6 NAG NAG NAG NAG NAG NAG 0.681818 0.811321
7 NAG GAL NAG 0.594595 0.826923
8 NAG GAL 0.552239 0.803922
9 SN5 NGT 0.545455 0.854545
10 SN5 NGT SN5 0.54321 0.854545
11 NAG NAG NAG TMX 0.525641 0.693548
12 NAG NAG BMA MAN NAG 0.523256 0.811321
13 BGC GAL NGA 0.52 0.803922
14 NAG GAL NAG GAL NAG GAL 0.493827 0.811321
15 NAG GAL NAG GAL 0.493827 0.826923
16 NDG NAG 0.493151 0.811321
17 NAG GAL GAL 0.486842 0.803922
18 A2G NAG 0.486111 0.826923
19 BMA MAN NAG 0.481013 0.803922
20 MBG A2G 0.479452 0.807692
21 MAN NAG 0.478873 0.803922
22 NAG NAG NAG NAG NAG NAG NAG 0.475 0.754386
23 NAG NAG NAG 0.475 0.754386
24 NAG NAG NAG NAG 0.475 0.754386
25 NAG NAG 0.473684 0.811321
26 NAG GAL FUC A2G 0.468354 0.823529
27 NAG G6S 0.468354 0.651515
28 BGC GAL NAG 0.45679 0.803922
29 GAL NGA 0.453333 0.754717
30 GAL NGA A2G 0.448718 0.826923
31 BGC GAL GLA NGA 0.447059 0.803922
32 AMU NAG 0.445783 0.796296
33 Z3Q NGA 0.445783 0.68254
34 NAG NAG BMA MAN MAN NAG GAL NAG 0.445545 0.811321
35 NAG NAG MAN MAN MAN 0.44086 0.826923
36 NDG BMA MAN MAN NAG GAL NAG 0.435644 0.811321
37 Z4S NAG NAG 0.435294 0.754386
38 NAG NOJ NAG NAG 0.435294 0.716667
39 NAG NOJ NAG 0.435294 0.728814
40 NDG BMA MAN MAN NAG MAN MAN 0.431373 0.826923
41 NAG NGO 0.426829 0.754386
42 MBG NAG 0.426667 0.807692
43 AMV NAG AMU NAG 0.422222 0.781818
44 BGC GAL NGA GAL 0.421687 0.803922
45 MAN MAN NAG 0.421687 0.773585
46 6Y2 0.420455 0.632353
47 NAG NGT NAG 0.420455 0.766667
48 NAG GAL FUC GLA 0.420455 0.823529
49 MAN NAG GAL 0.419753 0.803922
50 NAG GAL BGC GAL 0.416667 0.803922
51 NGT NAG 0.416667 0.779661
52 GAL NAG GAL 0.414634 0.803922
53 NAG GAL UNU 0.413793 0.777778
54 NGA 0.412698 0.705882
55 NDG 0.412698 0.705882
56 A2G 0.412698 0.705882
57 NAG 0.412698 0.705882
58 BM3 0.412698 0.705882
59 HSQ 0.412698 0.705882
60 GAL FUC A2G 0.409639 0.823529
61 3QL 0.407407 0.767857
62 KPM 0.406593 0.75
63 NM9 NAG 0.404762 0.781818
64 2F8 0.402985 0.75
65 MAG 0.402985 0.75
66 MAN MAN MAN NAG NAG 0.4 0.826923
67 NAG BMA MAN MAN NAG GAL NAG GAL 0.4 0.811321
Ligand no: 2; Ligand: SN5 NGT SN5; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 SN5 NGT SN5 1 1
2 SN5 NGT 0.915493 1
3 NAG NGT NAG 0.797468 0.9
4 NGT NAG 0.74359 0.915254
5 SN5 SN5 0.54321 0.854545
6 NAG NAG NAG NAG NAG 0.454545 0.733333
7 NAG NAG NAG NAG NAG NAG 0.454545 0.733333
8 NDG NAG NAG NAG NAG 0.454545 0.733333
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.454545 0.733333
10 NAA AMI NAA 0.45098 0.714286
11 AO3 0.45098 0.714286
12 BMA NGT MAN MAN 0.445545 0.909091
13 NGT 0.428571 0.818182
14 GNL 0.428571 0.818182
15 GDL NAG 0.425287 0.716667
16 NAG NAG NAG 0.421053 0.6875
17 NAG NAG NAG NAG 0.421053 0.6875
18 NAG NAG NAG NAG NAG NAG NAG 0.421053 0.6875
19 Z3Q NGA 0.412371 0.628571
20 MBG A2G 0.404494 0.7
21 Z4S NAG NAG 0.40404 0.770492
22 NAG NOJ NAG 0.40404 0.666667
23 NAG NOJ NAG NAG 0.40404 0.681818
24 NGT GAL 0.4 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: SN5 SN5; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NGA NAG 0.8978
2 GAL NAG 0.8937
3 NDG GAL 0.8878
Ligand no: 2; Ligand: SN5 NGT SN5; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAA AMI NA1 0.8931
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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