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 S1C2O...
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 (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: NAG NAG; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG 1 1
2 NAG NAG NAG NAG NAG NAG NAG 0.791667 0.944444
3 NAG NAG BMA 0.732394 0.980769
4 NAG NDG BMA 0.732394 0.980769
5 NAG BMA 0.71875 0.941176
6 NAG NAG BMA MAN NAG 0.655172 0.962264
7 NAG NAG BMA MAN 0.65 0.980769
8 NAG NAG BMA BMA 0.641026 0.944444
9 CBS CBS 0.617647 0.903846
10 NAG GDL 0.617647 0.903846
11 CBS 0.617647 0.903846
12 NAG NDG 0.617647 0.903846
13 NAG NAG BMA MAN MAN NAG NAG 0.606383 0.962264
14 NAG GAL 0.602941 0.846154
15 NGA GAL 0.602941 0.846154
16 GAL NAG 0.602941 0.846154
17 MAN NAG 0.588235 0.846154
18 A2G MBG 0.585714 0.849057
19 MBG A2G 0.585714 0.849057
20 NDG NAG NAG NAG 0.583333 0.886792
21 NDG NAG NAG NDG NAG 0.583333 0.886792
22 NAG NAG NAG 0.583333 0.886792
23 NAG NAG NAG NDG 0.583333 0.886792
24 NAG NAG NAG NAG NAG NAG 0.583333 0.886792
25 NDG NAG NAG NDG 0.583333 0.886792
26 NDG NAG NAG 0.583333 0.886792
27 NAG NAG NDG 0.583333 0.886792
28 NAG NAG NAG NAG 0.583333 0.886792
29 NAG NAG NAG NAG NDG 0.583333 0.886792
30 NAG NAG NAG NAG NAG 0.583333 0.886792
31 NAG NAG NAG NAG NAG NAG NAG NAG 0.583333 0.886792
32 NAG NAG NAG NAG NDG NAG 0.583333 0.886792
33 CTO 0.583333 0.886792
34 NAG NGA 0.571429 0.903846
35 NAG A2G 0.571429 0.903846
36 NGA GAL BGC 0.56 0.846154
37 3QL 0.56 0.839286
38 MAN MAN NAG 0.551282 0.884615
39 NAG MBG 0.549296 0.849057
40 NDG NAG 0.534247 0.886792
41 NAG NGO 0.532468 0.807018
42 AH0 NAG 0.518519 0.810345
43 2F8 0.515625 0.826923
44 MAG 0.515625 0.826923
45 NAG NAG BMA MAN MAN MAN MAN 0.514852 0.980769
46 NAG GAL BGC 0.5125 0.846154
47 NAG GAL NAG 0.5125 0.903846
48 GN1 0.507463 0.677419
49 NG1 0.507463 0.677419
50 NGT NAG 0.506173 0.730159
51 NOJ NAG NAG 0.506024 0.909091
52 NOJ NAG NAG NAG 0.506024 0.892857
53 NGA GAL FUC 0.5 0.865385
54 A2G GLA FUC 0.5 0.865385
55 FUC GL0 A2G 0.5 0.865385
56 FUC GAL A2G 0.5 0.865385
57 FUC GLA A2G 0.5 0.865385
58 A2G GAL FUC 0.5 0.865385
59 DLD 0.493976 0.786885
60 5AX 0.492063 0.862745
61 NAG AH0 0.488372 0.810345
62 NAG MAN MAN 0.487805 0.846154
63 NAG MAN BMA 0.487805 0.846154
64 NAG MAN MMA 0.4875 0.849057
65 NGA GLA GAL BGC 0.482353 0.846154
66 NAG MUB 0.481928 0.87037
67 NAG AMU 0.481928 0.87037
68 NAG NM9 0.47561 0.854545
69 GYU 0.472973 0.810345
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 SN5 SN5 0.460526 0.75
76 NAG AMU NAG AMV 0.455556 0.854545
77 FUC BGC GAL NAG 0.455556 0.865385
78 3YW 0.452055 0.843137
79 GLC FUC GAL FUC A2G 0.450549 0.849057
80 BGC FUC GAL FUC A2G 0.450549 0.849057
81 A2G GAL NAG FUC 0.445652 0.886792
82 A2G GAL BGC FUC 0.445652 0.865385
83 AO3 0.44086 0.681159
84 FUC GAL NAG A2G 0.44086 0.944444
85 MMA MAN NAG MAN NAG NAG 0.43956 0.87037
86 MAN NAG GAL 0.439024 0.846154
87 GAL NAG MAN 0.439024 0.846154
88 LEC NGA 0.438202 0.691176
89 MA8 0.435897 0.818182
90 CTO TMX 0.435294 0.758065
91 TCG 0.435294 0.758065
92 NAG BDP NAG BDP NAG BDP NAG 0.434783 0.87037
93 NAG GCU NAG GCU NAG GCU 5AX 0.434783 0.87037
94 TNR 0.434211 0.867925
95 GUM 0.431579 0.783333
96 NAA NAA AMI 0.427083 0.652778
97 GYT 0.426829 0.833333
98 NLC 0.426667 0.846154
99 NDG GAL 0.426667 0.846154
100 GAL NDG 0.426667 0.846154
101 NAG GAL GAL NAG GAL 0.425287 0.903846
102 UMG 0.42268 0.783333
103 FUC GAL NAG A2G FUC 0.421053 0.886792
104 NAG GAL FUC FUC A2G 0.421053 0.886792
105 3PV 0.419355 0.836364
106 NOK GAL 0.417722 0.890909
107 GAL NOK 0.417722 0.890909
108 ALA NAG AH0 DAL 0.415842 0.79661
109 BM3 0.415385 0.784314
110 NDG 0.415385 0.784314
111 HSQ 0.415385 0.784314
112 A2G 0.415385 0.784314
113 NGA 0.415385 0.784314
114 NAG 0.415385 0.784314
115 NAG GDL PHJ 0.414141 0.723077
116 NAG BMA NAG MAN MAN NAG NAG 0.411765 0.886792
117 BGA 0.410526 0.79661
118 GAL NAG GAL NAG GAL NAG 0.409091 0.886792
119 NAG GAL GAL NAG 0.409091 0.903846
120 A2G GAL 0.407895 0.846154
121 GAL A2G 0.407895 0.846154
122 GAL NGA 0.407895 0.846154
123 8VZ 0.407895 0.886792
124 GAL NGA A2G 0.407407 0.886792
125 NAG GAL 2NA 0.405941 0.758621
126 GLC GAL NAG GAL 0.404494 0.846154
127 LEC 0.402439 0.647059
128 6ZC 0.402439 0.647059
129 WZ5 0.402062 0.849057
Ligand no: 2; Ligand: NAG NAG NGT; Similar ligands found: 96
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 NDG NAG NAG NDG NAG 0.6 0.830508
6 NAG NAG NDG 0.6 0.830508
7 NAG NAG NAG NAG NDG 0.6 0.830508
8 NAG NAG NAG NAG 0.6 0.830508
9 NAG NAG NAG NAG NAG 0.6 0.830508
10 NAG NAG NAG NAG NAG NAG 0.6 0.830508
11 NAG NAG NAG NAG NDG NAG 0.6 0.830508
12 NAG NAG NAG NDG 0.6 0.830508
13 NAG NAG NAG NAG NAG NAG NAG NAG 0.6 0.830508
14 NDG NAG NAG NDG 0.6 0.830508
15 NDG NAG NAG NAG 0.6 0.830508
16 CTO 0.6 0.830508
17 NDG NAG NAG 0.6 0.830508
18 NAG NAG NAG 0.6 0.830508
19 AO3 0.574468 0.797101
20 NAG NDG 0.55 0.813559
21 NAG GDL 0.55 0.813559
22 CBS CBS 0.55 0.813559
23 CBS 0.55 0.813559
24 NAA NAA AMI 0.540816 0.763889
25 NOJ NAG NAG 0.527473 0.765625
26 NOJ NAG NAG NAG 0.527473 0.78125
27 A2G MBG 0.52439 0.766667
28 MBG A2G 0.52439 0.766667
29 NAG NAG NAG NAG NAG NAG NAG 0.505263 0.765625
30 UMG 0.504951 0.769231
31 DLD 0.5 0.720588
32 NAG AMU NAG AMV 0.494845 0.803279
33 6Y2 0.494737 0.684932
34 NA1 NAA AMI 0.490385 0.785714
35 NGA GAL BGC 0.488636 0.762712
36 GUM 0.485149 0.769231
37 BMA NGT MAN MAN 0.474747 0.847458
38 NAG NAG 0.471264 0.746032
39 MAN NAG 0.46988 0.762712
40 NAG GAL NAG 0.467391 0.813559
41 NAG NGO 0.466667 0.85
42 MAN NAG GAL 0.466667 0.762712
43 GAL NAG MAN 0.466667 0.762712
44 NDG NAG 0.465116 0.830508
45 NGA GAL 0.464286 0.762712
46 NAG GAL 0.464286 0.762712
47 GAL NAG 0.464286 0.762712
48 NAG NAG BMA MAN NAG 0.462963 0.777778
49 NAG BMA NAG MAN MAN NAG NAG 0.462963 0.830508
50 TCG 0.462366 0.720588
51 CTO TMX 0.462366 0.720588
52 NAG A2G 0.458824 0.813559
53 NAG NGA 0.458824 0.813559
54 NAG MBG 0.458824 0.766667
55 NAG NAG BMA 0.457447 0.761905
56 NAG NDG BMA 0.457447 0.761905
57 NAG MAN MAN 0.446809 0.762712
58 NAG MAN BMA 0.446809 0.762712
59 GAL NAG GAL 0.446809 0.737705
60 3QL 0.43956 0.85
61 NAG GAL GAL NAG GAL 0.4375 0.813559
62 NAG GAL GAL NAG 0.4375 0.813559
63 GAL NAG GAL NAG GAL NAG 0.4375 0.830508
64 NAG GAL BGC 0.43617 0.762712
65 NAG NAG BMA MAN MAN NAG NAG 0.434783 0.777778
66 NAG MAN BMA NDG MAN NAG GAL 0.433628 0.830508
67 GLC GAL NAG GAL 0.43299 0.762712
68 NGT GAL 0.431818 0.847458
69 GAL NGT 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 GNL 0.428571 0.762712
74 NGT 0.428571 0.762712
75 NDG BDP BDP NPO NDG 0.424779 0.684932
76 2F8 0.423077 0.716667
77 MAG 0.423077 0.716667
78 MMA MAN NAG MAN NAG NAG 0.421569 0.816667
79 NAG NM9 0.421053 0.803279
80 MAN MAN NAG 0.421053 0.737705
81 SN5 SN5 0.420455 0.766667
82 NG1 0.419753 0.647059
83 GN1 0.419753 0.647059
84 NAG NAG BMA MAN 0.417476 0.761905
85 A2G GAL NAG FUC 0.413462 0.830508
86 NAG AMU 0.412371 0.816667
87 NAG MUB 0.412371 0.816667
88 NAG MAN GAL MAN MAN NAG GAL 0.411215 0.813559
89 NGA GAL FUC 0.410526 0.779661
90 A2G GAL FUC 0.410526 0.779661
91 A2G GLA FUC 0.410526 0.779661
92 FUC GL0 A2G 0.410526 0.779661
93 FUC GAL A2G 0.410526 0.779661
94 FUC GLA A2G 0.410526 0.779661
95 NAG NAG BMA BMA 0.405941 0.765625
96 ASN NAG NAG BMA MAN MAN NAG NAG 0.403226 0.765625
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
Feedback