Receptor
PDB id Resolution Class Description Source Keywords
2WLZ 1.82 Å EC: 3.2.1.14 CHITINASE A FROM SERRATIA MARCESCENS ATCC990 IN COMPLEX WITH CHITOBIO-THIAZOLINE. SERRATIA MARCESCENS HYDROLASE A 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:1562;
A:1563;
A:1564;
A:1565;
A:1566;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
88.105 C4 H8 O2 C1COC...
NGT NAG A:1569;
Valid;
none;
submit data
422.455 n/a S1C2O...
PEG A:1567;
A:1568;
Invalid;
Invalid;
none;
none;
Ki = 25 uM
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: NGT NAG; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 NGT NAG 1 1
2 NAG NAG NGT 0.915493 0.983051
3 SN5 NGT 0.805556 0.915254
4 SN5 SN5 NGT 0.74359 0.915254
5 NAG GDL 0.552632 0.79661
6 CBS 0.552632 0.79661
7 CBS CBS 0.552632 0.79661
8 NAG NDG 0.552632 0.79661
9 A2G MBG 0.545455 0.779661
10 MBG A2G 0.545455 0.779661
11 NAG NAG NAG NAG NAG 0.525 0.813559
12 NAG NAG NAG 0.525 0.813559
13 NAG NAG NAG NAG NAG NAG NAG NAG 0.525 0.813559
14 NAG NAG NAG NAG 0.525 0.813559
15 NAG NAG NAG NAG NAG NAG 0.525 0.813559
16 NAG NAG NAG NAG NDG NAG 0.525 0.813559
17 NDG NAG NAG NDG NAG 0.525 0.813559
18 NAG NAG NAG NDG 0.525 0.813559
19 NAG NAG NDG 0.525 0.813559
20 NDG NAG NAG NDG 0.525 0.813559
21 NDG NAG NAG 0.525 0.813559
22 CTO 0.525 0.813559
23 NAG NAG NAG NAG NDG 0.525 0.813559
24 NDG NAG NAG NAG 0.525 0.813559
25 AO3 0.510638 0.782609
26 MAN NAG 0.506494 0.775862
27 NAG NAG 0.506173 0.730159
28 NGA GAL BGC 0.506024 0.775862
29 BMA NGT MAN MAN 0.505376 0.862069
30 GAL NAG 0.5 0.775862
31 NGA GAL 0.5 0.775862
32 NAG NGO 0.5 0.864407
33 NAG GAL 0.5 0.775862
34 NAG A2G 0.493671 0.79661
35 NAG NGA 0.493671 0.79661
36 NAG MBG 0.493671 0.779661
37 NDG NAG 0.481481 0.813559
38 NAA NAA AMI 0.479592 0.75
39 DLD 0.466667 0.705882
40 NAG GAL NAG 0.465909 0.79661
41 NAG GAL BGC 0.465909 0.775862
42 NGT 0.464789 0.775862
43 GNL 0.464789 0.775862
44 GAL NGT 0.463415 0.862069
45 NGT GAL 0.463415 0.862069
46 6Y2 0.462366 0.671233
47 NOJ NAG NAG 0.461538 0.75
48 NOJ NAG NAG NAG 0.461538 0.765625
49 NAG MAN BMA 0.460674 0.775862
50 NAG MAN MAN 0.460674 0.775862
51 MAG 0.458333 0.728814
52 2F8 0.458333 0.728814
53 GUM 0.454545 0.753846
54 3QL 0.453488 0.833333
55 GN1 0.453333 0.632353
56 NG1 0.453333 0.632353
57 NAG NM9 0.449438 0.786885
58 UMG 0.445545 0.753846
59 NAG MAN MMA 0.443182 0.779661
60 NAG NAG NAG NAG NAG NAG NAG 0.442105 0.75
61 NGA GLA GAL BGC 0.44086 0.775862
62 NAG MUB 0.43956 0.8
63 NAG AMU 0.43956 0.8
64 A2G GLA FUC 0.438202 0.793103
65 FUC GL0 A2G 0.438202 0.793103
66 NGA GAL FUC 0.438202 0.793103
67 FUC GAL A2G 0.438202 0.793103
68 A2G GAL FUC 0.438202 0.793103
69 FUC GLA A2G 0.438202 0.793103
70 MAN MAN NAG 0.433333 0.75
71 NAG AMU NAG AMV 0.43299 0.786885
72 NA1 NAA AMI 0.432692 0.771429
73 NAG MAN MAN MAN NAG 0.427083 0.79661
74 AH0 NAG 0.423913 0.836066
75 MMA MAN NAG MAN NAG NAG 0.418367 0.8
76 LEC NGA 0.416667 0.671233
77 SN5 SN5 0.416667 0.779661
78 MA8 0.411765 0.725806
79 A2G GAL BGC FUC 0.41 0.793103
80 A2G GAL NAG FUC 0.41 0.813559
81 GYU 0.409639 0.671642
82 3YW 0.407407 0.711864
83 NAG NAG BMA MAN NAG 0.407407 0.761905
84 NAG BMA NAG MAN MAN NAG NAG 0.407407 0.813559
85 BGA 0.405941 0.712121
86 GYT 0.404494 0.695652
87 FUC BGC GAL NAG 0.40404 0.793103
88 NAG AH0 0.402062 0.836066
89 BGC FUC GAL FUC A2G 0.4 0.810345
90 3PV 0.4 0.8
91 GLC FUC GAL FUC A2G 0.4 0.810345
92 MAN NAG GAL 0.4 0.775862
93 GAL NAG MAN 0.4 0.775862
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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