Receptor
PDB id Resolution Class Description Source Keywords
2WM0 1.9 Å EC: 3.2.1.14 CHITINASE A FROM SERRATIA MARCESCENS ATCC990 IN COMPLEX WITH CHITOBIO-THIAZOLINE THIOAMIDE. SERRATIA MARCESCENS HYDROLASE CHITIN HYDROLYSIS CHITIN DEGRADATION POLYSACCHARIDE DEGRADATION 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:1565;
Invalid;
none;
submit data
88.105 C4 H8 O2 C1COC...
NAG NAG A:1567;
Valid;
none;
submit data
408.404 n/a O=C(N...
NAG NAG NGT A:1562;
Valid;
none;
Ki = 0.25 uM
625.649 n/a O=C(N...
PEG A:1566;
Invalid;
none;
submit data
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: NAG NAG; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NDG 1 1
2 NAG NAG 1 1
3 NAG NAG NAG 0.890625 0.962264
4 NAG NAG NAG NAG 0.890625 0.962264
5 NAG NAG BMA 0.732394 0.980769
6 NAG NDG BMA 0.732394 0.980769
7 NAG BMA 0.71875 0.941176
8 NAG NAG BMA MAN NAG 0.655172 0.962264
9 NAG NAG BMA MAN 0.65 0.980769
10 NAG NAG BMA BMA 0.641026 0.944444
11 NGA GAL 0.623188 0.901961
12 NAG GDL 0.617647 0.903846
13 NDG NAG 0.617647 0.903846
14 CBS CBS 0.617647 0.903846
15 CBS 0.617647 0.903846
16 NAG NAG BMA MAN MAN NAG NAG 0.606383 0.962264
17 GAL NAG 0.602941 0.846154
18 NAG GAL 0.602941 0.846154
19 MBG A2G 0.585714 0.849057
20 A2G MBG 0.585714 0.849057
21 NAG NAG NAG NAG NDG 0.583333 0.886792
22 NAG NAG NAG NAG NAG NAG NAG NAG 0.583333 0.886792
23 NAG NAG NDG 0.583333 0.886792
24 NAG NAG NAG NDG 0.583333 0.886792
25 NDG NAG NAG NDG 0.583333 0.886792
26 CTO 0.583333 0.886792
27 NAG NAG NDG NAG 0.583333 0.886792
28 NAG NAG NAG NAG NAG 0.583333 0.886792
29 NDG NAG NAG 0.583333 0.886792
30 NAG NAG NAG NAG NAG NAG 0.583333 0.886792
31 NDG NAG NAG NAG 0.583333 0.886792
32 NAG NGA 0.571429 0.903846
33 NAG A2G 0.571429 0.903846
34 NGA GAL BGC 0.56 0.846154
35 3QL 0.56 0.839286
36 MAN MAN NAG 0.551282 0.884615
37 NAG MBG 0.549296 0.849057
38 GAL NGA A2G 0.546667 0.903846
39 NOJ NAG NAG NAG 0.54321 0.877193
40 Z4S NAG NAG 0.54321 0.824561
41 NOJ NAG NAG 0.54321 0.892857
42 NAG MAN BMA 0.532468 0.846154
43 AH0 NAG 0.518519 0.810345
44 2F8 0.515625 0.826923
45 MAG 0.515625 0.826923
46 NAG NAG BMA MAN MAN MAN MAN 0.514852 0.980769
47 NAG MAN 0.513514 0.849057
48 NAG GAL BGC 0.5125 0.846154
49 NAG GAL NAG 0.5125 0.903846
50 NG1 0.507463 0.677419
51 GN1 0.507463 0.677419
52 NGT NAG 0.506173 0.730159
53 NGA GAL FUC 0.5 0.865385
54 A2G GLA FUC 0.5 0.865385
55 FUC GAL A2G 0.5 0.865385
56 A2G GAL FUC 0.5 0.865385
57 FUC GLA A2G 0.5 0.865385
58 DLD 0.493976 0.786885
59 5AX 0.492063 0.862745
60 FHY 0.488636 0.824561
61 NAG AH0 0.488372 0.810345
62 NAG MAN MAN 0.487805 0.846154
63 NAG MAN MMA 0.4875 0.849057
64 NGA GLA GAL BGC 0.482353 0.846154
65 NAG MUB 0.481928 0.87037
66 NAG AMU 0.481928 0.87037
67 NAG NM9 0.47561 0.854545
68 GYU 0.472973 0.810345
69 GAL NAG GAL BGC 0.471264 0.884615
70 6Y2 0.471264 0.691176
71 NAG NAG NGT 0.471264 0.746032
72 GAL NAG GAL 0.46988 0.884615
73 NAG MAN MAN MAN NAG 0.465909 0.903846
74 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.464646 0.923077
75 FUC NAG GAL 0.463415 0.942308
76 SN5 SN5 0.460526 0.75
77 FUC BGC GAL NAG 0.455556 0.865385
78 NAG AMU NAG AMV 0.455556 0.854545
79 BMA Z4Y NAG 0.454545 0.830189
80 3YW 0.452055 0.843137
81 GLC FUC GAL FUC A2G 0.450549 0.849057
82 BGC FUC GAL FUC A2G 0.450549 0.849057
83 A2G GAL BGC FUC 0.445652 0.865385
84 FUC GAL NAG A2G 0.445652 0.886792
85 A2G GAL NAG FUC 0.445652 0.886792
86 SIA GAL NAG 0.441176 0.927273
87 NAA NAA AMI 0.44086 0.681159
88 AO3 0.44086 0.681159
89 MMA MAN NAG MAN NAG NAG 0.43956 0.87037
90 GAL NAG MAN 0.439024 0.846154
91 LEC NGA 0.438202 0.691176
92 MA8 0.435897 0.818182
93 TCG 0.435294 0.758065
94 NAG BDP NAG BDP NAG BDP NAG 0.434783 0.87037
95 TNR 0.434211 0.867925
96 NAG NAG FUL BMA MAN MAN NAG GAL 0.432432 0.962264
97 GUM 0.431579 0.783333
98 FUC NAG 0.43038 0.960784
99 ALA NAG AH0 DAL 0.428571 0.79661
100 GYT 0.426829 0.833333
101 GAL NDG 0.426667 0.846154
102 NLC 0.426667 0.846154
103 NDG GAL 0.426667 0.846154
104 NAG GAL GAL NAG GAL 0.425287 0.903846
105 UMG 0.42268 0.783333
106 FUC GAL NAG A2G FUC 0.421053 0.886792
107 NAG GAL FUC FUC A2G 0.421053 0.886792
108 NAG MAN BMA MAN NAG GAL 0.42 0.903846
109 3PV 0.419355 0.836364
110 A2G 0.415385 0.784314
111 NGA 0.415385 0.784314
112 NAG 0.415385 0.784314
113 BM3 0.415385 0.784314
114 HSQ 0.415385 0.784314
115 NDG 0.415385 0.784314
116 NAG GDL PHJ 0.414141 0.723077
117 NAG A2G GAL 0.413793 0.903846
118 NAG BMA NAG MAN MAN NAG NAG 0.411765 0.886792
119 BGA 0.410526 0.79661
120 GAL NAG GAL NAG GAL NAG 0.409091 0.886792
121 NAG GAL GAL NAG 0.409091 0.903846
122 GAL A2G 0.407895 0.846154
123 8VZ 0.407895 0.886792
124 A2G GAL 0.407895 0.846154
125 GAL NGA 0.407895 0.846154
126 JXD 0.407767 0.7
127 GAL NOK 0.407407 0.875
128 NAG GAL 2NA 0.405941 0.758621
129 LAT NAG GAL 0.404494 0.846154
130 GLC GAL NAG GAL 0.404494 0.846154
131 LEC 0.402439 0.647059
132 6ZC 0.402439 0.647059
133 WZ5 0.402062 0.849057
Ligand no: 2; Ligand: NAG NAG NGT; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NGT 1 1
2 NGT NAG 0.915493 0.983051
3 SN5 SN5 NGT 0.797468 0.9
4 SN5 NGT 0.74359 0.9
5 NAG NAG NDG 0.6 0.830508
6 NAG NAG NAG NAG NDG 0.6 0.830508
7 NAG NAG NAG NDG 0.6 0.830508
8 NDG NAG NAG 0.6 0.830508
9 NAG NAG NAG NAG NAG NAG 0.6 0.830508
10 NAG NAG NDG NAG 0.6 0.830508
11 NAG NAG NAG NAG NAG NAG NAG NAG 0.6 0.830508
12 CTO 0.6 0.830508
13 NDG NAG NAG NAG 0.6 0.830508
14 NAG NAG NAG NAG NAG 0.6 0.830508
15 NDG NAG NAG NDG 0.6 0.830508
16 NAA NAA AMI 0.574468 0.797101
17 AO3 0.574468 0.797101
18 NAG NAG NAG 0.551724 0.777778
19 NAG NAG NAG NAG 0.551724 0.777778
20 CBS CBS 0.55 0.813559
21 CBS 0.55 0.813559
22 NAG GDL 0.55 0.813559
23 NDG NAG 0.55 0.813559
24 Z4S NAG NAG 0.527473 0.866667
25 NOJ NAG NAG NAG 0.527473 0.769231
26 NOJ NAG NAG 0.527473 0.753846
27 MBG A2G 0.52439 0.766667
28 A2G MBG 0.52439 0.766667
29 UMG 0.504951 0.769231
30 DLD 0.5 0.720588
31 NAG AMU NAG AMV 0.494845 0.803279
32 6Y2 0.494737 0.684932
33 NA1 NAA AMI 0.490385 0.785714
34 NGA GAL BGC 0.488636 0.762712
35 GUM 0.485149 0.769231
36 BMA NGT MAN MAN 0.474747 0.847458
37 NAG NDG 0.471264 0.746032
38 NAG NAG 0.471264 0.746032
39 NAG GAL NAG 0.467391 0.813559
40 GAL NAG MAN 0.466667 0.762712
41 NAG MAN 0.465116 0.79661
42 GAL NAG 0.464286 0.762712
43 NAG GAL 0.464286 0.762712
44 NAG NAG BMA MAN NAG 0.462963 0.777778
45 NAG BMA NAG MAN MAN NAG NAG 0.462963 0.830508
46 TCG 0.462366 0.720588
47 NAG MBG 0.458824 0.766667
48 NAG A2G 0.458824 0.813559
49 NAG NGA 0.458824 0.813559
50 NAG MAN BMA MAN NAG GAL 0.457944 0.813559
51 NAG NAG BMA 0.457447 0.761905
52 NAG NDG BMA 0.457447 0.761905
53 NGA GAL 0.448276 0.721311
54 NAG MAN MAN 0.446809 0.762712
55 GAL NAG GAL 0.446809 0.737705
56 NAG NAG BMA MAN MAN NAG GAL NAG 0.442478 0.830508
57 3QL 0.43956 0.85
58 NAG GAL GAL NAG GAL 0.4375 0.813559
59 NAG GAL GAL NAG 0.4375 0.813559
60 GAL NAG GAL NAG GAL NAG 0.4375 0.830508
61 NAG GAL BGC 0.43617 0.762712
62 FUC C4W NAG BMA MAN NAG 0.435897 0.790323
63 NAG NAG BMA MAN MAN NAG NAG 0.434783 0.777778
64 NAG MAN BMA 0.434783 0.762712
65 NAG MAN BMA NDG MAN NAG GAL 0.433628 0.830508
66 LAT NAG GAL 0.43299 0.762712
67 GLC GAL NAG GAL 0.43299 0.762712
68 GAL NGT 0.431818 0.847458
69 NGT GAL 0.431818 0.847458
70 NAG MAN MMA 0.430108 0.766667
71 NAG MAN MAN MAN NAG 0.43 0.813559
72 NGA GLA GAL BGC 0.428571 0.762712
73 GAL NGA A2G 0.428571 0.813559
74 NGT 0.428571 0.762712
75 GNL 0.428571 0.762712
76 NDG BDP BDP NPO NDG 0.424779 0.684932
77 MAG 0.423077 0.716667
78 2F8 0.423077 0.716667
79 MMA MAN NAG MAN NAG NAG 0.421569 0.816667
80 MAN MAN NAG 0.421053 0.737705
81 NAG NM9 0.421053 0.803279
82 SN5 SN5 0.420455 0.766667
83 BMA Z4Y NAG 0.42 0.779661
84 GAL NAG GAL BGC 0.42 0.737705
85 NG1 0.419753 0.647059
86 GN1 0.419753 0.647059
87 NAG NAG BMA MAN 0.417476 0.761905
88 FUC GAL NAG A2G 0.413462 0.830508
89 A2G GAL NAG FUC 0.413462 0.830508
90 NAG MUB 0.412371 0.816667
91 NAG AMU 0.412371 0.816667
92 FUC C4W NAG BMA MAN MAN NAG NAG 0.41129 0.790323
93 FUC C4W NAG BMA 0.411215 0.790323
94 FUC GAL A2G 0.410526 0.779661
95 A2G GAL FUC 0.410526 0.779661
96 NGA GAL FUC 0.410526 0.779661
97 A2G GLA FUC 0.410526 0.779661
98 FUC GLA A2G 0.410526 0.779661
99 JXD 0.40708 0.628205
100 ASN NAG NAG BMA MAN MAN NAG NAG 0.406504 0.753846
101 NAG NAG BMA BMA 0.405941 0.765625
102 FUC C4W NAG BMA MAN MAN NAG 0.404762 0.790323
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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