Receptor
PDB id Resolution Class Description Source Keywords
2wlz 1.82 Å EC: 3.2.1.14 CHITINASE A FROM SERRATIA MARCESCENS ATCC990 IN COMPLEX WITH THIAZOLINE. SERRATIA MARCESCENS HYDROLASE A HYDROLASE THIAZOLINES CHITINASE A GLYCOSIDASHYDROLYSIS CHITIN DEGRADATION POLYSACCHARIDE DEGRADATION18 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
DIO A:1562;
A:1563;
A:1564;
A:1565;
A:1566;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
88.105 C4 H8 O2 C1COC...
NGT NAG A:1569;
 Valid;
 none;
 submit data
422.455 n/a O=C(N...
PEG A:1567;
A:1568;
 Invalid;
Invalid;
 none;
none;
 Ki = 25 uM
106.12 C4 H10 O3 C(COC...
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: NGT NAG; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 NGT NAG 1 1
2 NAG NGT NAG 0.915493 0.983051
3 SN5 NGT 0.805556 0.915254
4 SN5 NGT SN5 0.74359 0.915254
5 GDL NAG 0.552632 0.79661
6 MBG A2G 0.545455 0.779661
7 NAG NAG NAG NAG NAG 0.525 0.813559
8 NAG NAG NAG NAG NAG NAG 0.525 0.813559
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.525 0.813559
10 NDG NAG NAG NAG NAG 0.525 0.813559
11 NAA AMI NAA 0.510638 0.782609
12 AO3 0.510638 0.782609
13 MAN NAG 0.506494 0.775862
14 BGC GAL NGA 0.506024 0.775862
15 BMA NGT MAN MAN 0.505376 0.862069
16 MBG NAG 0.493671 0.779661
17 A2G NAG 0.493671 0.79661
18 Z3Q NGA 0.488636 0.695652
19 NAG NGO 0.488372 0.85
20 BMA MAN NAG 0.488372 0.775862
21 NAG NAG NAG NAG NAG NAG NAG 0.482759 0.761905
22 NAG NAG NAG 0.482759 0.761905
23 NAG NAG NAG NAG 0.482759 0.761905
24 GAL NGA 0.481481 0.733333
25 NDG NAG 0.481481 0.813559
26 BGC GAL NAG 0.465909 0.775862
27 NAG GAL NAG 0.465909 0.79661
28 NGT 0.464789 0.775862
29 GNL 0.464789 0.775862
30 NGT GAL 0.463415 0.862069
31 6Y2 0.462366 0.671233
32 Z4S NAG NAG 0.461538 0.85
33 NAG NOJ NAG 0.461538 0.738462
34 NAG NOJ NAG NAG 0.461538 0.753846
35 GAL NGA A2G 0.458824 0.79661
36 MAG 0.458333 0.728814
37 2F8 0.458333 0.728814
38 GUM 0.454545 0.753846
39 3QL 0.453488 0.833333
40 GN1 0.453333 0.632353
41 NG1 0.453333 0.632353
42 NM9 NAG 0.449438 0.786885
43 UMG 0.445545 0.753846
44 MMA MAN NAG 0.443182 0.779661
45 BGC GAL GLA NGA 0.44086 0.775862
46 AMU NAG 0.43956 0.8
47 GAL FUC A2G 0.438202 0.793103
48 MAN MAN NAG 0.433333 0.75
49 AMV NAG AMU NAG 0.43299 0.786885
50 NAA AMI NA1 0.432692 0.771429
51 BMA Z4Y NAG 0.431579 0.793103
52 MAN MAN MAN NAG NAG 0.427083 0.79661
53 AH0 NAG 0.423913 0.836066
54 NAG NAG BMA MAN NAG 0.42 0.813559
55 MMA MAN NAG MAN NAG NAG 0.418367 0.8
56 SN5 SN5 0.416667 0.779661
57 LEC NGA 0.416667 0.671233
58 MA8 0.411765 0.725806
59 BGC GAL FUC A2G 0.41 0.793103
60 GYU 0.409639 0.671642
61 3YW 0.407407 0.711864
62 GYT 0.404494 0.695652
63 FHY 0.40404 0.790323
64 BGC FUC GAL NAG 0.40404 0.793103
65 NAG AH0 0.402062 0.836066
66 BMA MAN MAN NAG GAL NAG 0.401869 0.79661
67 HSH A2G FUC 0.4 0.712121
68 MAN NAG GAL 0.4 0.775862
69 BGC FUC GAL FUC A2G 0.4 0.810345
70 GYP GZL NAG 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: NGT NAG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAG NAG 0.9302
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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