Receptor
PDB id Resolution Class Description Source Keywords
2WLY 2.4 Å EC: 3.2.1.14 CHITINASE A FROM SERRATIA MARCESCENS ATCC990 IN COMPLEX WITH CHITOTRIO-THIAZOLINE. 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
DIO A:1563;
A:1564;
A:1565;
A:1566;
A:1567;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
88.105 C4 H8 O2 C1COC...
PEG A:1568;
A:1569;
A:1570;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SN5 NGT A:1571;
Valid;
none;
Ki = 30 uM
438.522 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 (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: SN5 NGT; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 SN5 NGT 1 1
2 SN5 SN5 NGT 0.915493 1
3 NGT NAG 0.805556 0.915254
4 NAG NAG NGT 0.74359 0.9
5 SN5 SN5 0.545455 0.854545
6 BMA NGT MAN MAN 0.473684 0.909091
7 NGT 0.464789 0.818182
8 GNL 0.464789 0.818182
9 GAL NGT 0.428571 0.909091
10 NGT GAL 0.428571 0.909091
11 CBS CBS 0.421687 0.716667
12 NAG NDG 0.421687 0.716667
13 NAG GDL 0.421687 0.716667
14 CBS 0.421687 0.716667
15 A2G MBG 0.416667 0.7
16 MBG A2G 0.416667 0.7
17 AO3 0.405941 0.714286
18 NGA GAL BGC 0.404494 0.694915
19 NAG NAG NAG NAG NAG NAG NAG NAG 0.402299 0.733333
20 CTO 0.402299 0.733333
21 NAG NAG NAG NAG 0.402299 0.733333
22 NDG NAG NAG 0.402299 0.733333
23 NDG NAG NAG NDG 0.402299 0.733333
24 NDG NAG NAG NDG NAG 0.402299 0.733333
25 NAG NAG NDG 0.402299 0.733333
26 NAG NAG NAG NAG NDG NAG 0.402299 0.733333
27 NAG NAG NAG NAG NAG NAG 0.402299 0.733333
28 NAG NAG NAG NAG NAG 0.402299 0.733333
29 NAG NAG NAG NAG NDG 0.402299 0.733333
30 NAG NAG NAG 0.402299 0.733333
31 NDG NAG NAG NAG 0.402299 0.733333
32 NAG NAG NAG NDG 0.402299 0.733333
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
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