Receptor
PDB id Resolution Class Description Source Keywords
3WH1 1 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF A FAMILY GH19 CHITINASE FROM BRYUM CORO COMPLEX WITH (GLCNAC)4 AT 1.0 A RESOLUTION BRYUM CORONATUM CHITINASE HYDROLASE CARBOHYDRATE
Ref.: CRYSTAL STRUCTURE OF A "LOOPLESS" GH19 CHITINASE IN WITH CHITIN TETRASACCHARIDE SPANNING THE CATALYTIC BIOCHIM.BIOPHYS.ACTA 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:306;
A:307;
A:305;
A:308;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAG NAG NAG NAG A:301;
Valid;
none;
submit data
814.792 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WH1 1 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF A FAMILY GH19 CHITINASE FROM BRYUM CORO COMPLEX WITH (GLCNAC)4 AT 1.0 A RESOLUTION BRYUM CORONATUM CHITINASE HYDROLASE CARBOHYDRATE
Ref.: CRYSTAL STRUCTURE OF A "LOOPLESS" GH19 CHITINASE IN WITH CHITIN TETRASACCHARIDE SPANNING THE CATALYTIC BIOCHIM.BIOPHYS.ACTA 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3WH1 - NAG NAG NAG NAG n/a n/a
2 4IJ4 - NAG NAG NAG NAG n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3WH1 - NAG NAG NAG NAG n/a n/a
2 4IJ4 - NAG NAG NAG NAG n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3WH1 - NAG NAG NAG NAG n/a n/a
2 4IJ4 - NAG NAG NAG NAG n/a n/a
3 3CQL Ka = 4 M^-1 NAG C8 H15 N O6 CC(=O)N[C@....
4 4J0L - NAG NAG NAG NAG n/a n/a
5 4DYG - NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG NAG NAG NAG; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NAG 1 1
2 NAG NAG NAG NAG 1 1
3 NAG NAG 0.890625 0.962264
4 NAG NDG 0.890625 0.962264
5 NAG NAG BMA 0.830986 0.981132
6 NAG NDG BMA 0.830986 0.981132
7 NAG NAG BMA MAN 0.7375 0.981132
8 NAG NAG BMA MAN NAG 0.735632 1
9 NAG NAG BMA BMA 0.730769 0.981481
10 NAG NAG BMA MAN MAN NAG NAG 0.680851 1
11 NAG NAG NAG NDG 0.680556 0.924528
12 NAG NAG NAG NAG NAG 0.680556 0.924528
13 NDG NAG NAG NDG 0.680556 0.924528
14 NAG NAG NDG 0.680556 0.924528
15 NAG NAG NAG NAG NDG 0.680556 0.924528
16 NAG NAG NAG NAG NAG NAG NAG NAG 0.680556 0.924528
17 NAG NAG NDG NAG 0.680556 0.924528
18 CTO 0.680556 0.924528
19 NAG NAG NAG NAG NAG NAG 0.680556 0.924528
20 NDG NAG NAG NAG 0.680556 0.924528
21 NDG NAG NAG 0.680556 0.924528
22 NAG BMA 0.647887 0.90566
23 NOJ NAG NAG 0.62963 0.894737
24 NOJ NAG NAG NAG 0.62963 0.912281
25 Z4S NAG NAG 0.62963 0.859649
26 NDG NAG 0.625 0.90566
27 CBS CBS 0.625 0.90566
28 CBS 0.625 0.90566
29 NAG GDL 0.625 0.90566
30 NAG NAG BMA MAN MAN MAN MAN 0.584158 0.981132
31 A2G MBG 0.573333 0.851852
32 MBG A2G 0.573333 0.851852
33 NGA GAL 0.565789 0.867925
34 GAL NAG GAL 0.554217 0.886792
35 NAG NAG NGT 0.551724 0.777778
36 GAL NAG GAL BGC 0.551724 0.886792
37 NGA GAL BGC 0.55 0.849057
38 GAL NAG 0.546667 0.849057
39 NAG GAL 0.546667 0.849057
40 DLD 0.541176 0.790323
41 NAG AMU NAG AMV 0.533333 0.890909
42 3QL 0.530864 0.842105
43 GAL NAG MAN 0.52439 0.849057
44 NAG GAL NAG 0.52381 0.90566
45 MAN MAN NAG 0.52381 0.886792
46 NAG A2G 0.519481 0.90566
47 NAG NGA 0.519481 0.90566
48 TCG 0.517647 0.790323
49 6Y2 0.516854 0.720588
50 AO3 0.516129 0.710145
51 NAA NAA AMI 0.516129 0.710145
52 NAG MAN BMA 0.506024 0.849057
53 NAG GAL GAL NAG GAL 0.505747 0.90566
54 NAG MBG 0.5 0.851852
55 GAL NGA A2G 0.5 0.90566
56 NAG NAG FUL BMA MAN MAN NAG GAL 0.495495 1
57 UMG 0.494845 0.816667
58 NAG MAN BMA MAN NAG GAL 0.49 0.90566
59 NAG GAL GAL NAG 0.488636 0.90566
60 GAL NAG GAL NAG GAL NAG 0.488636 0.924528
61 NAG GAL BGC 0.488372 0.849057
62 NAG MAN 0.4875 0.886792
63 GLC GAL NAG GAL 0.483146 0.849057
64 LAT NAG GAL 0.483146 0.849057
65 NGT NAG 0.482759 0.761905
66 NAG BMA NAG MAN MAN NAG NAG 0.480392 0.924528
67 NGA GLA GAL BGC 0.477778 0.849057
68 AH0 NAG 0.477273 0.844828
69 SN5 SN5 0.475 0.754386
70 GUM 0.474227 0.816667
71 NAG MAN MAN 0.465909 0.849057
72 NAG MAN MMA 0.465116 0.851852
73 2F8 0.464789 0.796296
74 MAG 0.464789 0.796296
75 NAG MAN MAN MAN NAG 0.462366 0.90566
76 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.461538 0.924528
77 NAG MUB 0.460674 0.907407
78 NAG AMU 0.460674 0.907407
79 FUC GAL A2G 0.45977 0.867925
80 A2G GLA FUC 0.45977 0.867925
81 A2G GAL FUC 0.45977 0.867925
82 FUC GLA A2G 0.45977 0.867925
83 NGA GAL FUC 0.45977 0.867925
84 NG1 0.459459 0.709677
85 GN1 0.459459 0.709677
86 A2G GAL NAG FUC 0.458333 0.924528
87 FUC GAL NAG A2G 0.458333 0.924528
88 NAG NAG BMA MAN MAN NAG GAL NAG 0.457944 0.924528
89 NAG NM9 0.454545 0.890909
90 FHY 0.452632 0.859649
91 NAG AH0 0.451613 0.844828
92 NA1 NAA AMI 0.45098 0.7
93 NAG MAN BMA NDG MAN NAG GAL 0.448598 0.924528
94 JXD 0.447619 0.728571
95 GAL NDG 0.443038 0.849057
96 NDG GAL 0.443038 0.849057
97 NLC 0.443038 0.849057
98 5AX 0.442857 0.830189
99 NAG NAG BMA MAN MAN 0.44 0.90566
100 FUC BGC GAL NAG GAL 0.44 0.867925
101 NDG BDP BDP NPO NDG 0.439252 0.720588
102 MMA MAN NAG MAN NAG NAG 0.4375 0.907407
103 FUC BGC GAL NAG 0.4375 0.867925
104 BMA Z4Y NAG 0.43617 0.833333
105 BGC FUC GAL FUC A2G 0.43299 0.886792
106 GLC FUC GAL FUC A2G 0.43299 0.886792
107 GYU 0.432099 0.813559
108 A2G GAL BGC FUC 0.428571 0.867925
109 FUC NAG GAL 0.426966 0.943396
110 SIA GAL NAG 0.425926 0.963636
111 FUC C4W NAG BMA 0.425743 0.875
112 8VZ 0.425 0.888889
113 FUC C4W NAG BMA MAN NAG 0.424779 0.875
114 SN5 SN5 NGT 0.421053 0.6875
115 3YW 0.4125 0.811321
116 FUC NAG 0.411765 0.924528
117 ASN NAG NAG BMA MAN MAN NAG NAG 0.40678 0.894737
118 LEC NGA 0.40625 0.720588
119 NAG GAL FUC FUC A2G 0.405941 0.924528
120 FUC GAL NAG A2G FUC 0.405941 0.924528
121 NAG BDP NAG BDP NAG BDP NAG 0.40404 0.907407
122 NAG MAN MAN MAN NAG GAL NAG GAL 0.401869 0.924528
123 MAN BMA NAG NAG MAN NAG GAL GAL 0.401869 0.924528
124 MA8 0.4 0.821429
125 ALA NAG AH0 DAL 0.4 0.830508
126 FUC C4W NAG BMA MAN MAN NAG NAG 0.4 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WH1; Ligand: NAG NAG NAG NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3wh1.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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