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 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
PEG A:1568;
A:1569;
A:1570;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SN5 SN5 A:1566;
Valid;
none;
submit data
456.537 n/a S=C(N...
SN5 SN5 NGT A:1563;
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 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2WM0 Ki = 0.25 uM NAG NAG NGT n/a n/a
2 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
50% Homology Family (13)
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 1NH6 - NAG NAG NAG NAG NAG NAG n/a n/a
3 2WLZ - NGT NAG n/a n/a
4 2WLY Ki = 30 uM SN5 NGT n/a n/a
5 1K9T - NAG NAG NAG NAG n/a n/a
6 1EIB - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
7 1FFR - NAG NAG NAG NAG NAG NAG NAG n/a n/a
8 1X6N - AO3 C25 H42 N4 O14 CC(=O)N[C@....
9 1EHN - NAG NAG NAG NAG NAG NAG NAG NAG n/a n/a
10 1FFQ - NAA NAA AMI n/a n/a
11 2WK2 Ki = 0.15 uM SN5 SN5 NGT n/a n/a
12 3B9A Kd = 0.09 uM NAG NAG NAG NAG NAG NAG n/a n/a
13 3B9D - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SN5 SN5; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 SN5 SN5 1 1
2 CBS CBS 0.725806 0.826923
3 NAG NDG 0.725806 0.826923
4 CBS 0.725806 0.826923
5 NAG GDL 0.725806 0.826923
6 NAG NAG NAG NAG NDG 0.681818 0.811321
7 NAG NAG NAG NAG NAG NAG 0.681818 0.811321
8 NDG NAG NAG NAG 0.681818 0.811321
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.681818 0.811321
10 NAG NAG NAG 0.681818 0.811321
11 NAG NAG NAG NAG NAG 0.681818 0.811321
12 NDG NAG NAG NDG NAG 0.681818 0.811321
13 NAG NAG NAG NAG NDG NAG 0.681818 0.811321
14 NAG NAG NAG NAG 0.681818 0.811321
15 NAG NAG NDG 0.681818 0.811321
16 CTO 0.681818 0.811321
17 NDG NAG NAG 0.681818 0.811321
18 NDG NAG NAG NDG 0.681818 0.811321
19 NAG NAG NAG NDG 0.681818 0.811321
20 NAG GAL NAG 0.594595 0.826923
21 NAG NAG NAG NAG NAG NAG NAG 0.555556 0.741379
22 GAL NDG 0.552239 0.803922
23 NLC 0.552239 0.803922
24 NDG GAL 0.552239 0.803922
25 SN5 NGT 0.545455 0.854545
26 SN5 SN5 NGT 0.54321 0.854545
27 CTO TMX 0.525641 0.693548
28 TCG 0.525641 0.693548
29 NGA GAL BGC 0.52 0.803922
30 A2G GAL NAG FUC 0.511628 0.811321
31 GAL NAG GAL NAG GAL NAG 0.493827 0.811321
32 NAG GAL GAL NAG 0.493827 0.826923
33 NDG NAG 0.493151 0.811321
34 GLA GAL NAG 0.486842 0.803922
35 NAG GAL GAL 0.486842 0.803922
36 MAN BMA NAG 0.486842 0.803922
37 NAG A2G 0.486111 0.826923
38 NAG NGA 0.486111 0.826923
39 MBG A2G 0.479452 0.807692
40 A2G MBG 0.479452 0.807692
41 MAN NAG 0.478873 0.803922
42 NAG GAL 0.472222 0.803922
43 NGA GAL 0.472222 0.803922
44 GAL NAG 0.472222 0.803922
45 NAG FUC 0.472222 0.784314
46 NAG BMA NAG MAN MAN NAG NAG 0.46875 0.811321
47 FUC GAL NAG 0.468354 0.823529
48 NDG GAL FUC 0.468354 0.823529
49 FUL GAL NAG 0.468354 0.823529
50 FUC GAL NDG 0.468354 0.823529
51 DR2 0.468354 0.823529
52 NAG NAG 0.460526 0.75
53 DLD 0.457831 0.693548
54 NAG GAL BGC 0.45679 0.803922
55 NAG NGO 0.455696 0.767857
56 NOJ NAG NAG NAG 0.452381 0.728814
57 NOJ NAG NAG 0.452381 0.741379
58 G6S NAG 0.45 0.65625
59 NGA GLA GAL BGC 0.447059 0.803922
60 NAG MUB 0.445783 0.796296
61 NAG AMU 0.445783 0.796296
62 NAG NAG BMA MAN MAN 0.44086 0.826923
63 MAN MAN NAG MAN NAG 0.44086 0.826923
64 NAG MAN BMA NDG MAN NAG GAL 0.435644 0.811321
65 M5G 0.431373 0.826923
66 NAG MBG 0.426667 0.807692
67 NAG AMU NAG AMV 0.422222 0.781818
68 MAN MAN NAG 0.421687 0.773585
69 6Y2 0.420455 0.632353
70 NAG NAG NGT 0.420455 0.766667
71 MAN NAG GAL 0.419753 0.803922
72 GAL NAG MAN 0.419753 0.803922
73 HS2 0.419753 0.709091
74 NGT NAG 0.416667 0.779661
75 NAG MAN BMA 0.416667 0.803922
76 NAG MAN MAN 0.416667 0.803922
77 GAL BGC NAG GAL 0.416667 0.803922
78 UNU GAL NAG 0.413793 0.777778
79 HSQ 0.412698 0.705882
80 A2G 0.412698 0.705882
81 BM3 0.412698 0.705882
82 NDG 0.412698 0.705882
83 NAG 0.412698 0.705882
84 NGA 0.412698 0.705882
85 FUC GAL A2G 0.409639 0.823529
86 FUC GL0 A2G 0.409639 0.823529
87 A2G GAL FUC 0.409639 0.823529
88 FUC GLA A2G 0.409639 0.823529
89 NGA GAL FUC 0.409639 0.823529
90 A2G GLA FUC 0.409639 0.823529
91 3QL 0.407407 0.767857
92 NAG BMA MAN MAN MAN MAN 0.406593 0.803922
93 GAL NGA A2G 0.405063 0.811321
94 NAG NM9 0.404762 0.781818
95 MAG 0.402985 0.75
96 2F8 0.402985 0.75
97 GLC GAL NAG GAL 0.402299 0.803922
98 GCS GCS NAG 0.402299 0.792453
99 NAG MAN MAN MAN NAG 0.4 0.826923
100 NAG MAN MAN MAN NAG GAL NAG GAL 0.4 0.811321
101 GAL NAG GAL 0.4 0.773585
102 NAG MAN GAL BMA NAG MAN NAG GAL 0.4 0.811321
103 NAG MAN GAL BMA NDG MAN NAG GAL 0.4 0.811321
104 MAN BMA NAG NAG MAN NAG GAL GAL 0.4 0.811321
Ligand no: 2; Ligand: SN5 SN5 NGT; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 SN5 SN5 NGT 1 1
2 SN5 NGT 0.915493 1
3 NAG NAG NGT 0.797468 0.9
4 NGT NAG 0.74359 0.915254
5 SN5 SN5 0.54321 0.854545
6 NAG NAG NAG NAG NAG NAG 0.454545 0.733333
7 NAG NAG NAG NAG NDG NAG 0.454545 0.733333
8 NAG NAG NDG 0.454545 0.733333
9 NDG NAG NAG 0.454545 0.733333
10 NDG NAG NAG NDG NAG 0.454545 0.733333
11 CTO 0.454545 0.733333
12 NAG NAG NAG NAG 0.454545 0.733333
13 NAG NAG NAG NAG NAG NAG NAG NAG 0.454545 0.733333
14 NDG NAG NAG NDG 0.454545 0.733333
15 NAG NAG NAG NDG 0.454545 0.733333
16 NAG NAG NAG NAG NAG 0.454545 0.733333
17 NAG NAG NAG NAG NDG 0.454545 0.733333
18 NAG NAG NAG 0.454545 0.733333
19 NDG NAG NAG NAG 0.454545 0.733333
20 AO3 0.45098 0.714286
21 BMA NGT MAN MAN 0.445545 0.909091
22 GNL 0.428571 0.818182
23 NGT 0.428571 0.818182
24 CBS CBS 0.425287 0.716667
25 NAG GDL 0.425287 0.716667
26 CBS 0.425287 0.716667
27 NAG NDG 0.425287 0.716667
28 NAA NAA AMI 0.424528 0.684932
29 NOJ NAG NAG NAG 0.418367 0.692308
30 NOJ NAG NAG 0.418367 0.676923
31 DLD 0.408163 0.637681
32 A2G MBG 0.404494 0.7
33 MBG A2G 0.404494 0.7
34 GAL NGT 0.4 0.909091
35 NGT GAL 0.4 0.909091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WK2; Ligand: SN5 SN5; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UDG TMP 0.04585 0.40786 1.66113
2 5GQX GLC GLC GLC GLC 0.03576 0.41229 1.66667
3 3TTY GLA 0.04081 0.41208 1.66667
4 3B8I OXL 0.03432 0.41542 1.74216
5 5A2B MAL 0.038 0.41378 1.81087
6 4UOZ GLA 0.03773 0.41394 2.40741
7 3O75 F1X 0.04419 0.40015 2.57353
8 3FHQ BMA NGT MAN MAN 0.03587 0.40172 2.59259
9 5XQL C2E 0.01078 0.43872 3.43643
10 1OH2 SUC 0.04274 0.40819 4.60048
11 1A0T SUC 0.04313 0.40811 4.60048
12 2W92 NGT 0.02484 0.42324 5.55556
13 2VRQ XYP XYP AHR 0.0117 0.42587 7.8629
14 5HCF BGC 0.02815 0.43001 8.11808
15 2V73 SIA 0.01898 0.44011 8.90052
16 3BY9 SIN 0.002335 0.49156 10
17 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.001718 0.45865 20
18 4P8X NAG NAG NAG NAG NAG NAG 0.0000000001801 0.76811 39.3531
19 1NWU NAG NAG NAG NDG 0.00000000002249 0.78034 40.884
20 2DT3 NAG NAG NAG NAG NAG NAG 0.000000000393 0.75272 42.1053
Pocket No.: 2; Query (leader) PDB : 2WK2; Ligand: SN5 SN5 NGT; Similar sites found: 21
This union binding pocket(no: 2) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UDG TMP 0.04585 0.40786 1.66113
2 5GQX GLC GLC GLC GLC 0.03576 0.41229 1.66667
3 3TTY GLA 0.04081 0.41208 1.66667
4 3B8I OXL 0.03432 0.41542 1.74216
5 5A2B MAL 0.038 0.41378 1.81087
6 4UOZ GLA 0.03773 0.41394 2.40741
7 3O75 F1X 0.04419 0.40015 2.57353
8 3FHQ BMA NGT MAN MAN 0.03587 0.40172 2.59259
9 1QW9 KHP 0.03472 0.40552 2.78884
10 5XQL C2E 0.01078 0.43872 3.43643
11 1OH2 SUC 0.04274 0.40819 4.60048
12 1A0T SUC 0.04313 0.40811 4.60048
13 2W92 NGT 0.02484 0.42324 5.55556
14 2VRQ XYP XYP AHR 0.0117 0.42587 7.8629
15 5HCF BGC 0.02815 0.43001 8.11808
16 2V73 SIA 0.01898 0.44011 8.90052
17 3BY9 SIN 0.002335 0.49156 10
18 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.001718 0.45865 20
19 4P8X NAG NAG NAG NAG NAG NAG 0.0000000001801 0.76811 39.3531
20 1NWU NAG NAG NAG NDG 0.00000000002249 0.78034 40.884
21 2DT3 NAG NAG NAG NAG NAG NAG 0.000000000393 0.75272 42.1053
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