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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 (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: SN5 SN5; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 SN5 SN5 1 1
2 CBS 0.725806 0.826923
3 NDG NAG 0.725806 0.826923
4 NAG GDL 0.725806 0.826923
5 CBS CBS 0.725806 0.826923
6 NAG NAG NAG NAG NDG 0.681818 0.811321
7 NAG NAG NDG 0.681818 0.811321
8 CTO 0.681818 0.811321
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.681818 0.811321
10 NDG NAG NAG NAG 0.681818 0.811321
11 NAG NAG NDG NAG 0.681818 0.811321
12 NAG NAG NAG NAG NAG 0.681818 0.811321
13 NAG NAG NAG NDG 0.681818 0.811321
14 NDG NAG NAG NDG 0.681818 0.811321
15 NAG NAG NAG NAG NAG NAG 0.681818 0.811321
16 NDG NAG NAG 0.681818 0.811321
17 NAG GAL NAG 0.594595 0.826923
18 NDG GAL 0.552239 0.803922
19 GAL NDG 0.552239 0.803922
20 NLC 0.552239 0.803922
21 SN5 NGT 0.545455 0.854545
22 SN5 SN5 NGT 0.54321 0.854545
23 TCG 0.525641 0.693548
24 NGA GAL BGC 0.52 0.803922
25 A2G GAL NAG FUC 0.511628 0.811321
26 FUC GAL NAG A2G 0.511628 0.811321
27 NAG GAL GAL NAG 0.493827 0.826923
28 GAL NAG GAL NAG GAL NAG 0.493827 0.811321
29 MAN BMA NAG 0.486842 0.803922
30 GLA GAL NAG 0.486842 0.803922
31 NAG A2G 0.486111 0.826923
32 NAG NGA 0.486111 0.826923
33 MBG A2G 0.479452 0.807692
34 A2G MBG 0.479452 0.807692
35 NAG NAG NAG NAG 0.475 0.754386
36 NAG NAG NAG 0.475 0.754386
37 GAL NAG 0.472222 0.803922
38 NAG FUC 0.472222 0.784314
39 NAG GAL 0.472222 0.803922
40 NAG BMA NAG MAN MAN NAG NAG 0.46875 0.811321
41 DR2 0.468354 0.823529
42 GAL NAG FUC 0.468354 0.823529
43 G6S NAG 0.468354 0.651515
44 NDG GAL FUC 0.468354 0.823529
45 NAG GAL FUC 0.468354 0.823529
46 FUC GAL NAG 0.468354 0.823529
47 FUC GAL NDG 0.468354 0.823529
48 FUL GAL NAG 0.468354 0.823529
49 NAG NAG 0.460526 0.75
50 NAG NDG 0.460526 0.75
51 DLD 0.457831 0.693548
52 NAG GAL BGC 0.45679 0.803922
53 NGA GAL 0.453333 0.754717
54 GAL NGA A2G 0.448718 0.826923
55 NGA GLA GAL BGC 0.447059 0.803922
56 NAG AMU 0.445783 0.796296
57 NAG MUB 0.445783 0.796296
58 NAG NAG BMA MAN MAN NAG GAL NAG 0.445545 0.811321
59 NAG NAG BMA MAN MAN 0.44086 0.826923
60 NAG MAN BMA 0.4375 0.803922
61 NAG MAN BMA NDG MAN NAG GAL 0.435644 0.811321
62 NOJ NAG NAG 0.435294 0.728814
63 NOJ NAG NAG NAG 0.435294 0.716667
64 Z4S NAG NAG 0.435294 0.754386
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 GAL NAG MAN 0.419753 0.803922
72 HS2 0.419753 0.709091
73 GAL BGC NAG GAL 0.416667 0.803922
74 NGT NAG 0.416667 0.779661
75 NAG MAN MAN 0.416667 0.803922
76 NAG MAN 0.415584 0.773585
77 UNU GAL NAG 0.413793 0.777778
78 NDG 0.412698 0.705882
79 NGA 0.412698 0.705882
80 HSQ 0.412698 0.705882
81 BM3 0.412698 0.705882
82 A2G 0.412698 0.705882
83 NAG 0.412698 0.705882
84 NGA GAL FUC 0.409639 0.823529
85 A2G GAL FUC 0.409639 0.823529
86 A2G GLA FUC 0.409639 0.823529
87 FUC GAL A2G 0.409639 0.823529
88 FUC GLA A2G 0.409639 0.823529
89 3QL 0.407407 0.767857
90 KPM 0.406593 0.75
91 NAG NM9 0.404762 0.781818
92 2F8 0.402985 0.75
93 MAG 0.402985 0.75
94 GLC GAL NAG GAL 0.402299 0.803922
95 LAT NAG GAL 0.402299 0.803922
96 NAG MAN MAN MAN NAG GAL NAG GAL 0.4 0.811321
97 NAG MAN MAN MAN NAG 0.4 0.826923
98 GAL NAG GAL 0.4 0.773585
99 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 NDG NAG NAG NDG 0.454545 0.733333
7 NAG NAG NDG 0.454545 0.733333
8 NAG NAG NAG NAG NAG NAG NAG NAG 0.454545 0.733333
9 NAG NAG NDG NAG 0.454545 0.733333
10 CTO 0.454545 0.733333
11 NAG NAG NAG NDG 0.454545 0.733333
12 NAG NAG NAG NAG NDG 0.454545 0.733333
13 NDG NAG NAG 0.454545 0.733333
14 NDG NAG NAG NAG 0.454545 0.733333
15 NAG NAG NAG NAG NAG 0.454545 0.733333
16 NAG NAG NAG NAG NAG NAG 0.454545 0.733333
17 NAA NAA AMI 0.45098 0.714286
18 AO3 0.45098 0.714286
19 BMA NGT MAN MAN 0.445545 0.909091
20 NGT 0.428571 0.818182
21 GNL 0.428571 0.818182
22 NAG GDL 0.425287 0.716667
23 NDG NAG 0.425287 0.716667
24 CBS CBS 0.425287 0.716667
25 CBS 0.425287 0.716667
26 NAG NAG NAG NAG 0.421053 0.6875
27 NAG NAG NAG 0.421053 0.6875
28 DLD 0.408163 0.637681
29 A2G MBG 0.404494 0.7
30 MBG A2G 0.404494 0.7
31 Z4S NAG NAG 0.40404 0.770492
32 NOJ NAG NAG NAG 0.40404 0.681818
33 NOJ NAG NAG 0.40404 0.666667
34 NGT GAL 0.4 0.909091
35 GAL NGT 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 with APoc: 26
This union binding pocket(no: 1) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 3UDG TMP 1.66113
3 5GQX GLC GLC GLC GLC 1.66667
4 3TTY GLA 1.66667
5 3B8I OXL 1.74216
6 5A2B MAL 1.81087
7 4UOZ GLA 2.40741
8 3O75 F1X 2.57353
9 3FHQ BMA NGT MAN MAN 2.59259
10 1Q19 SSC 3.37972
11 5XQL C2E 3.43643
12 1OH2 SUC 4.60048
13 1A0T SUC 4.60048
14 6ER4 SIA GAL BGC 5.15464
15 2W92 NGT 5.55556
16 2VRQ XYP XYP AHR 7.8629
17 5HCF BGC 8.11808
18 2V73 SIA 8.90052
19 3I7S PYR 9.24658
20 3BY9 SIN 10
21 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 20
22 6F8N NAG NAG 35.2657
23 5Y2C NAG NAG NAG NAG NAG 38.1201
24 4P8X NAG NAG NAG NAG NAG NAG 39.3531
25 1NWU NAG NAG NAG NDG 40.884
26 2DT3 NAG NAG NAG NAG NAG NAG 42.1053
Pocket No.: 2; Query (leader) PDB : 2WK2; Ligand: SN5 SN5 NGT; Similar sites found with APoc: 26
This union binding pocket(no: 2) in the query (biounit: 2wk2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 4CQK PIO None
2 3UDG TMP 1.66113
3 5GQX GLC GLC GLC GLC 1.66667
4 3TTY GLA 1.66667
5 3B8I OXL 1.74216
6 5A2B MAL 1.81087
7 4UOZ GLA 2.40741
8 3O75 F1X 2.57353
9 3FHQ BMA NGT MAN MAN 2.59259
10 1Q19 SSC 3.37972
11 5XQL C2E 3.43643
12 1OH2 SUC 4.60048
13 1A0T SUC 4.60048
14 6ER4 SIA GAL BGC 5.15464
15 2W92 NGT 5.55556
16 2VRQ XYP XYP AHR 7.8629
17 5HCF BGC 8.11808
18 2V73 SIA 8.90052
19 3I7S PYR 9.24658
20 3BY9 SIN 10
21 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 20
22 6F8N NAG NAG 35.2657
23 5Y2C NAG NAG NAG NAG NAG 38.1201
24 4P8X NAG NAG NAG NAG NAG NAG 39.3531
25 1NWU NAG NAG NAG NDG 40.884
26 2DT3 NAG NAG NAG NAG NAG NAG 42.1053
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