Receptor
PDB id Resolution Class Description Source Keywords
1X6N 2 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF S. MARCESCENS CHITINASE A MUTANT W167A WITH ALLOSAMIDIN SERRATIA MARCESCENS INHIBITOR COMPLEX HYDROLASE
Ref.: MUATION OF TRP167 AT THE -3 SUBSITE OF THE CHITIN-B CLEFT OF S. MARCESCENS CHITINASE A CAUSES ENHANCED TRANSGLYCOSYLATION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AO3 A:564;
Valid;
none;
submit data
622.619 C25 H42 N4 O14 CC(=O...
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: AO3; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 AO3 1 1
2 NA1 NAA AMI 0.850575 0.984848
3 NAA NAA AMI 0.706522 0.927536
4 NAG NAG NGT 0.574468 0.797101
5 NAG NAG NAG NAG NAG 0.55814 0.753846
6 NAG NAG NAG NAG NAG NAG 0.55814 0.753846
7 NAG NAG NAG NAG NDG NAG 0.55814 0.753846
8 NAG NAG NDG 0.55814 0.753846
9 NDG NAG NAG NDG 0.55814 0.753846
10 NAG NAG NAG NAG 0.55814 0.753846
11 NAG NAG NAG NAG NAG NAG NAG NAG 0.55814 0.753846
12 NAG NAG NAG NDG 0.55814 0.753846
13 NAG NAG NAG 0.55814 0.753846
14 NAG NAG NAG NAG NDG 0.55814 0.753846
15 NDG NAG NAG 0.55814 0.753846
16 NDG NAG NAG NAG 0.55814 0.753846
17 CTO 0.55814 0.753846
18 NDG NAG NAG NDG NAG 0.55814 0.753846
19 NAG GDL 0.511628 0.738462
20 CBS CBS 0.511628 0.738462
21 CBS 0.511628 0.738462
22 NAG NDG 0.511628 0.738462
23 NGT NAG 0.510638 0.782609
24 MBG A2G 0.505747 0.723077
25 A2G MBG 0.505747 0.723077
26 NOJ NAG NAG 0.494845 0.7
27 NOJ NAG NAG NAG 0.494845 0.714286
28 DLD 0.484536 0.684932
29 NAG AMU NAG AMV 0.480392 0.757576
30 NAG NAG NAG NAG NAG NAG NAG 0.475248 0.7
31 NGA GAL BGC 0.473118 0.692308
32 6Y2 0.465347 0.675325
33 SN5 SN5 NGT 0.45098 0.714286
34 UMG 0.449541 0.704225
35 CTO TMX 0.44898 0.808824
36 TCG 0.44898 0.808824
37 NAG NAG 0.44086 0.681159
38 NAG GAL NAG 0.438776 0.738462
39 MAN NAG 0.438202 0.692308
40 MAN NAG GAL 0.4375 0.692308
41 GAL NAG MAN 0.4375 0.692308
42 NAG NGO 0.4375 0.772727
43 NDG NAG 0.434783 0.753846
44 GAL NAG 0.433333 0.692308
45 NAG GAL 0.433333 0.692308
46 NGA GAL 0.433333 0.692308
47 GUM 0.431193 0.704225
48 NAG NAG BMA 0.43 0.695652
49 NAG NDG BMA 0.43 0.695652
50 NAG MBG 0.428571 0.723077
51 NAG NGA 0.428571 0.738462
52 NAG A2G 0.428571 0.738462
53 NAG BMA NAG MAN MAN NAG NAG 0.426087 0.753846
54 NAG NAG BMA MAN NAG 0.426087 0.710145
55 NAG GAL BGC 0.424242 0.692308
56 GLC GAL NAG GAL 0.421569 0.692308
57 GAL NAG GAL 0.42 0.671642
58 NGA GLA GAL BGC 0.417476 0.692308
59 NDG BDP BDP NPO NDG 0.415254 0.675325
60 3QL 0.412371 0.772727
61 NAG GAL GAL NAG 0.411765 0.738462
62 NAG GAL GAL NAG GAL 0.411765 0.738462
63 GAL NAG GAL NAG GAL NAG 0.411765 0.753846
64 NAG MAN BMA 0.405941 0.692308
65 NAG MAN MAN 0.405941 0.692308
66 SN5 NGT 0.405941 0.714286
67 NAG MAN MMA 0.40404 0.723077
68 NAG AMU 0.401961 0.742424
69 NAG MUB 0.401961 0.742424
70 NAG NAG BMA MAN MAN NAG NAG 0.401639 0.710145
71 NAG MAN BMA NDG MAN NAG GAL 0.4 0.753846
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