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 CHITOBIO-THIAZOLINE. SERRATIA MARCESCENS HYDROLASE A 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
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 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: NGT NAG; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 NGT NAG 1 1
2 NAG NAG NGT 0.915493 0.983051
3 SN5 NGT 0.805556 0.915254
4 SN5 SN5 NGT 0.74359 0.915254
5 NAG GDL 0.552632 0.79661
6 CBS 0.552632 0.79661
7 CBS CBS 0.552632 0.79661
8 NDG NAG 0.552632 0.79661
9 A2G MBG 0.545455 0.779661
10 MBG A2G 0.545455 0.779661
11 CTO 0.525 0.813559
12 NAG NAG NDG 0.525 0.813559
13 NAG NAG NAG NAG NDG 0.525 0.813559
14 NAG NAG NAG NAG NAG 0.525 0.813559
15 NDG NAG NAG 0.525 0.813559
16 NAG NAG NAG NAG NAG NAG NAG NAG 0.525 0.813559
17 NAG NAG NAG NDG 0.525 0.813559
18 NAG NAG NAG NAG NAG NAG 0.525 0.813559
19 NAG NAG NDG NAG 0.525 0.813559
20 NDG NAG NAG NDG 0.525 0.813559
21 NDG NAG NAG NAG 0.525 0.813559
22 NAA NAA AMI 0.510638 0.782609
23 AO3 0.510638 0.782609
24 NAG NDG 0.506173 0.730159
25 NAG NAG 0.506173 0.730159
26 NGA GAL BGC 0.506024 0.775862
27 BMA NGT MAN MAN 0.505376 0.862069
28 GAL NAG 0.5 0.775862
29 NAG GAL 0.5 0.775862
30 NAG MAN 0.5 0.779661
31 NAG A2G 0.493671 0.79661
32 NAG NGA 0.493671 0.79661
33 NAG MBG 0.493671 0.779661
34 NAG NAG NAG 0.482759 0.761905
35 NAG NAG NAG NAG 0.482759 0.761905
36 NGA GAL 0.481481 0.733333
37 DLD 0.466667 0.705882
38 NAG GAL NAG 0.465909 0.79661
39 NAG GAL BGC 0.465909 0.775862
40 GNL 0.464789 0.775862
41 NGT 0.464789 0.775862
42 NGT GAL 0.463415 0.862069
43 GAL NGT 0.463415 0.862069
44 6Y2 0.462366 0.671233
45 NOJ NAG NAG 0.461538 0.738462
46 NOJ NAG NAG NAG 0.461538 0.753846
47 Z4S NAG NAG 0.461538 0.85
48 NAG MAN MAN 0.460674 0.775862
49 GAL NGA A2G 0.458824 0.79661
50 MAG 0.458333 0.728814
51 2F8 0.458333 0.728814
52 GUM 0.454545 0.753846
53 3QL 0.453488 0.833333
54 NG1 0.453333 0.632353
55 GN1 0.453333 0.632353
56 NAG NM9 0.449438 0.786885
57 NAG MAN BMA 0.448276 0.775862
58 UMG 0.445545 0.753846
59 NAG MAN MMA 0.443182 0.779661
60 NGA GLA GAL BGC 0.44086 0.775862
61 NAG MUB 0.43956 0.8
62 NAG AMU 0.43956 0.8
63 FUC GLA A2G 0.438202 0.793103
64 A2G GAL FUC 0.438202 0.793103
65 A2G GLA FUC 0.438202 0.793103
66 NGA GAL FUC 0.438202 0.793103
67 FUC GAL A2G 0.438202 0.793103
68 MAN MAN NAG 0.433333 0.75
69 NAG AMU NAG AMV 0.43299 0.786885
70 NA1 NAA AMI 0.432692 0.771429
71 BMA Z4Y NAG 0.431579 0.793103
72 NAG MAN MAN MAN NAG 0.427083 0.79661
73 AH0 NAG 0.423913 0.836066
74 MMA MAN NAG MAN NAG NAG 0.418367 0.8
75 SN5 SN5 0.416667 0.779661
76 LEC NGA 0.416667 0.671233
77 MA8 0.411765 0.725806
78 A2G GAL NAG FUC 0.41 0.813559
79 A2G GAL BGC FUC 0.41 0.793103
80 FUC GAL NAG A2G 0.41 0.813559
81 GYU 0.409639 0.671642
82 3YW 0.407407 0.711864
83 NAG NAG BMA MAN NAG 0.407407 0.761905
84 NAG BMA NAG MAN MAN NAG NAG 0.407407 0.813559
85 BGA 0.405941 0.712121
86 GYT 0.404494 0.695652
87 FUC BGC GAL NAG 0.40404 0.793103
88 FHY 0.40404 0.790323
89 NAG AH0 0.402062 0.836066
90 NAG MAN BMA MAN NAG GAL 0.401869 0.79661
91 BGC FUC GAL FUC A2G 0.4 0.810345
92 GLC FUC GAL FUC A2G 0.4 0.810345
93 GAL NAG MAN 0.4 0.775862
94 3PV 0.4 0.8
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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