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 THIAZOLINE THIOAMIDE. SERRATIA MARCESCENS HYDROLASE CHITIN HYDROLYSIS CHITIN DEGRADATION POLYSACCHADEGRADATION 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 C:1;
 Valid;
 none;
 submit data
408.404 n/a O=C(N...
PEG A:1566;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
NAG NGT NAG B:1;
 Valid;
 none;
 Ki = 0.25 uM
625.649 n/a O=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 HYDCHITIN 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 NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG 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 AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
70% Homology Family (16)
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 NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG 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 AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
16 6JMN Kd = 0.085 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
50% Homology Family (18)
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 NGT NAG n/a n/a
2 5Z7O - NAG NAG NAG NAG 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 AMI NAA n/a n/a
15 2WK2 Ki = 0.15 uM SN5 NGT SN5 n/a n/a
16 6JMN Kd = 0.085 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
17 3B9A Kd = 0.09 uM NAG NAG NAG NAG NAG NAG n/a n/a
18 3B9D - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG 1 1
2 GDL NAG 0.608696 0.979592
3 NAG GCS GCS 0.607595 0.921569
4 NAG GAL 0.588235 0.918367
5 NAG NAG NAG NAG NAG NAG NAG NAG 0.575342 0.96
6 NDG NAG NAG NAG NAG 0.575342 0.96
7 NAG NAG NAG NAG NAG NAG 0.575342 0.96
8 NAG NAG NAG NAG NAG 0.575342 0.96
9 NAG GAL GAL 0.519481 0.918367
10 NAG NAG NAG TMX 0.518519 0.813559
11 NAG GAL NAG 0.506173 0.979592
12 NAG GAL FUC A2G 0.5 0.938776
13 NAG G6S 0.5 0.707692
14 ASG 0.492754 0.646154
15 NAG GAL NAG GAL 0.488095 0.979592
16 NAG GAL NAG GAL NAG GAL 0.488095 0.96
17 KPM 0.483146 0.886792
18 SN5 SN5 0.473684 0.811321
19 NAG GAL UNU 0.45977 0.921569
20 NAG NAG MAN MAN MAN 0.452632 0.979592
21 NAG NAG BMA MAN NAG 0.451613 0.96
22 NAG GAL FUC GLA 0.449438 0.938776
23 NAG GAL BEK 0.431579 0.827586
24 NDG 0.430769 0.816327
25 BM3 0.430769 0.816327
26 NAG 0.430769 0.816327
27 A2G 0.430769 0.816327
28 HSQ 0.430769 0.816327
29 NGA 0.430769 0.816327
30 NAG GAL BGC GAL 0.430233 0.918367
31 NAG BMA MAN MAN MAN MAN 0.421053 0.918367
32 ASG GC4 0.41573 0.681818
33 NAG GCU NAG GCD 0.413462 0.907407
34 NDG NAG 0.4125 0.96
35 GAL NAG GAL 0.411765 0.918367
36 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.41 0.918367
37 NAG GAL SIA 0.407767 0.942308
38 BGC GAL NGA 0.404762 0.918367
39 TVD GAL 0.402597 0.96
40 NAG NAG NAG NAG NAG NAG NAG 0.402299 0.924528
41 NAG NAG NAG 0.402299 0.924528
42 NAG NAG NAG NAG 0.402299 0.924528
43 MBG A2G 0.4 0.92
44 NAG NOJ NAG NAG 0.4 0.875
45 MAN NAG GAL 0.4 0.918367
46 NAG NOJ NAG 0.4 0.890909
Ligand no: 2; Ligand: NAG NGT NAG; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NGT NAG 1 1
2 NGT NAG 0.915493 0.983051
3 SN5 NGT SN5 0.797468 0.9
4 SN5 NGT 0.74359 0.9
5 NAG NAG NAG NAG NAG NAG NAG NAG 0.6 0.830508
6 NDG NAG NAG NAG NAG 0.6 0.830508
7 NAG NAG NAG NAG NAG NAG 0.6 0.830508
8 NAG NAG NAG NAG NAG 0.6 0.830508
9 AO3 0.574468 0.797101
10 NAA AMI NAA 0.574468 0.797101
11 NAG NAG NAG 0.551724 0.777778
12 NAG NAG NAG NAG 0.551724 0.777778
13 NAG NAG NAG NAG NAG NAG NAG 0.551724 0.777778
14 GDL NAG 0.55 0.813559
15 NAG NOJ NAG NAG 0.527473 0.769231
16 Z4S NAG NAG 0.527473 0.866667
17 NAG NOJ NAG 0.527473 0.753846
18 MBG A2G 0.52439 0.766667
19 Z3Q NGA 0.522222 0.710145
20 UMG 0.504951 0.769231
21 AMV NAG AMU NAG 0.494845 0.803279
22 6Y2 0.494737 0.684932
23 NAA AMI NA1 0.490385 0.785714
24 BGC GAL NGA 0.488636 0.762712
25 GUM 0.485149 0.769231
26 NAG NAG BMA MAN NAG 0.48 0.830508
27 BMA NGT MAN MAN 0.474747 0.847458
28 BMA MAN NAG 0.472527 0.762712
29 MAN NAG 0.46988 0.762712
30 NAG GAL NAG 0.467391 0.813559
31 MAN NAG GAL 0.466667 0.762712
32 NDG NAG 0.465116 0.830508
33 NAG NAG NAG TMX 0.462366 0.720588
34 GAL NAG GAL 0.461538 0.762712
35 A2G NAG 0.458824 0.813559
36 MBG NAG 0.458824 0.766667
37 BMA MAN MAN NAG GAL NAG 0.457944 0.813559
38 NAG NAG BMA 0.457447 0.761905
39 NAG NGO 0.456522 0.836066
40 GAL NGA 0.448276 0.721311
41 NAG NAG BMA MAN MAN NAG GAL NAG 0.442478 0.830508
42 3QL 0.43956 0.85
43 NAG GAL NAG GAL 0.4375 0.813559
44 GAL NAG GAL NAG GAL 0.4375 0.813559
45 NAG GAL NAG GAL NAG GAL 0.4375 0.830508
46 BGC GAL NAG 0.43617 0.762712
47 C4W NAG FUC BMA MAN NAG 0.435897 0.790323
48 NAG NAG BMA MAN MAN NAG NAG 0.434783 0.777778
49 NDG BMA MAN MAN NAG GAL NAG 0.433628 0.830508
50 NGT GAL 0.431818 0.847458
51 MMA MAN NAG 0.430108 0.766667
52 MAN MAN MAN NAG NAG 0.43 0.813559
53 GAL NGA A2G 0.428571 0.813559
54 NGT 0.428571 0.762712
55 GNL 0.428571 0.762712
56 BGC GAL GLA NGA 0.428571 0.762712
57 BDP NPO NDG BDP NDG 0.424779 0.684932
58 2F8 0.423077 0.716667
59 MAG 0.423077 0.716667
60 MMA MAN NAG MAN NAG NAG 0.421569 0.816667
61 NM9 NAG 0.421053 0.803279
62 MAN MAN NAG 0.421053 0.737705
63 SN5 SN5 0.420455 0.766667
64 BMA Z4Y NAG 0.42 0.779661
65 GN1 0.419753 0.647059
66 NG1 0.419753 0.647059
67 NAG NAG BMA MAN 0.417476 0.761905
68 AMU NAG 0.412371 0.816667
69 C4W NAG FUC BMA MAN MAN NAG NAG 0.41129 0.790323
70 C4W NAG FUC BMA 0.411215 0.790323
71 GAL FUC A2G 0.410526 0.779661
72 JXD 0.40708 0.628205
73 NAG ASN NAG BMA MAN MAN NAG NAG 0.406504 0.753846
74 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.406504 0.765625
75 NAG NAG BMA BMA 0.405941 0.765625
76 C4W NAG FUC BMA MAN MAN NAG 0.404762 0.790323
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG; Similar ligands found: 10
No: Ligand Similarity coefficient
1 NAG NGO 0.9606
2 NGT NAG 0.9302
3 SN5 NGT 0.9295
4 3QL 0.9276
5 GAL NAG 0.9035
6 NGA NAG 0.8967
7 NDG GAL 0.8890
8 MBG NAG 0.8829
9 GAL NGA 0.8823
10 BGC BGC 0.8526
Ligand no: 2; Ligand: NAG NGT NAG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WK2; Ligand: SN5 NGT 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; 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
APoc FAQ
Feedback