Receptor
PDB id Resolution Class Description Source Keywords
1QGI 1.6 Å EC: 3.2.1.132 CHITOSANASE FROM BACILLUS CIRCULANS BACILLUS CIRCULANS HYDROLASE CHITOSAN DEGRADATION
Ref.: CRYSTAL STRUCTURE OF CHITOSANASE FROM BACILLUS CIRC MH-K1 AT 1.6-A RESOLUTION AND ITS SUBSTRATE RECOGNI MECHANISM. J.BIOL.CHEM. V. 274 30818 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GCS GCS NAG A:600;
Valid;
none;
submit data
529.54 n/a O=C(N...
SO4 A:500;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QGI 1.6 Å EC: 3.2.1.132 CHITOSANASE FROM BACILLUS CIRCULANS BACILLUS CIRCULANS HYDROLASE CHITOSAN DEGRADATION
Ref.: CRYSTAL STRUCTURE OF CHITOSANASE FROM BACILLUS CIRC MH-K1 AT 1.6-A RESOLUTION AND ITS SUBSTRATE RECOGNI MECHANISM. J.BIOL.CHEM. V. 274 30818 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1QGI - GCS GCS NAG n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1QGI - GCS GCS NAG n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1QGI - GCS GCS NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GCS GCS NAG; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GCS GCS NAG 1 1
2 NLC 0.552632 0.9375
3 NDG GAL 0.552632 0.9375
4 GAL NDG 0.552632 0.9375
5 NAG FUC 0.518987 0.877551
6 NAG GDL 0.5125 0.92
7 CBS 0.5125 0.92
8 NAG NDG 0.5125 0.92
9 CBS CBS 0.5125 0.92
10 NDG NAG NAG 0.506024 0.901961
11 NAG NAG NAG NAG 0.506024 0.901961
12 NAG NAG NAG NAG NDG 0.506024 0.901961
13 NAG NAG NAG NAG NAG 0.506024 0.901961
14 NAG NAG NAG 0.506024 0.901961
15 NAG NAG NAG NAG NAG NAG 0.506024 0.901961
16 NAG NAG NAG NAG NDG NAG 0.506024 0.901961
17 CTO 0.506024 0.901961
18 NAG NAG NDG 0.506024 0.901961
19 NAG NAG NAG NAG NAG NAG NAG NAG 0.506024 0.901961
20 NAG NAG NAG NDG 0.506024 0.901961
21 NDG NAG NAG NDG 0.506024 0.901961
22 NDG NAG NAG NAG 0.506024 0.901961
23 NDG NAG NAG NDG NAG 0.506024 0.901961
24 NAG GAL GAL 0.494118 0.9375
25 GLA GAL NAG 0.494118 0.9375
26 MAN BMA NAG 0.494118 0.9375
27 CTO TMX 0.477778 0.79661
28 TCG 0.477778 0.79661
29 FUL GAL NAG 0.477273 0.918367
30 NDG GAL FUC 0.477273 0.918367
31 DR2 0.477273 0.918367
32 FUC GAL NAG 0.477273 0.918367
33 G6S NAG 0.477273 0.754098
34 FUC GAL NDG 0.477273 0.918367
35 NAG NAG NAG NAG NAG NAG NAG 0.473684 0.854545
36 GAL NAG GAL NAG GAL NAG 0.467391 0.901961
37 NAG GAL GAL NAG 0.467391 0.92
38 HS2 0.465909 0.826923
39 NAG GAL NAG 0.450549 0.92
40 UNU GAL NAG 0.442105 0.901961
41 NAG BMA MAN MAN MAN MAN 0.434343 0.9375
42 GCS GCS GCS GCS GCS 0.432099 0.854167
43 GCS GCS GCS 0.432099 0.854167
44 GCS GCS GCS GCS GCS GCS 0.432099 0.854167
45 ASG 0.43038 0.630769
46 GAL BGC NAG GAL 0.430108 0.9375
47 MAN MAN NAG MAN NAG 0.423077 0.92
48 NAG NAG BMA MAN MAN 0.423077 0.92
49 FUC GAL NAG A2G 0.421569 0.854545
50 A2G GAL NAG FUC 0.411765 0.901961
51 SN5 SN5 0.402299 0.792453
52 NAG GCU NAG GCD 0.401786 0.888889
53 GAL NAG GAL 0.4 0.938776
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QGI; Ligand: GCS GCS NAG; Similar sites found: 2
This union binding pocket(no: 1) in the query (biounit: 1qgi.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E5Q SHR 0.01615 0.40702 6.94981
2 5MPT SAH 0.01502 0.41678 8.49421
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