Receptor
PDB id Resolution Class Description Source Keywords
5DGR 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF GH9 EXO-BETA-D-GLUCOSAMINIDASE PBPRA052 GLUCOSAMINE COMPLEX PHOTOBACTERIUM PROFUNDUM GLYCOSIDE HYDROLASE FAMILY 9 ALPHA-ALPHA-6 BARREL EXO-D-BEGLUCOSAMINIDASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF AN INVERTING GLYCOSIDE HYD FAMILY 9 EXO-BETA-D-GLUCOSAMINIDASE AND THE DESIGN GLYCOSYNTHASE. BIOCHEM.J. V. 473 463 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GCS B:602;
A:602;
Valid;
Valid;
none;
none;
submit data
179.171 C6 H13 N O5 C([C@...
NA B:601;
A:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DGR 1.9 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF GH9 EXO-BETA-D-GLUCOSAMINIDASE PBPRA052 GLUCOSAMINE COMPLEX PHOTOBACTERIUM PROFUNDUM GLYCOSIDE HYDROLASE FAMILY 9 ALPHA-ALPHA-6 BARREL EXO-D-BEGLUCOSAMINIDASE HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF AN INVERTING GLYCOSIDE HYD FAMILY 9 EXO-BETA-D-GLUCOSAMINIDASE AND THE DESIGN GLYCOSYNTHASE. BIOCHEM.J. V. 473 463 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5DGR - GCS C6 H13 N O5 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 5DGR - GCS C6 H13 N O5 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5DGR - GCS C6 H13 N O5 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GCS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 PA1 1 1
2 1GN 1 1
3 GCS 1 1
4 X6X 1 1
5 4R1 0.488372 0.729167
6 GLP 0.488372 0.729167
7 FUB 0.483871 0.684211
8 AHR 0.483871 0.684211
9 RIB 0.483871 0.684211
10 Z6J 0.483871 0.684211
11 32O 0.483871 0.684211
12 MAN 0.457143 0.777778
13 WOO 0.457143 0.777778
14 BGC 0.457143 0.777778
15 BMA 0.457143 0.777778
16 ALL 0.457143 0.777778
17 GLA 0.457143 0.777778
18 GAL 0.457143 0.777778
19 GIV 0.457143 0.777778
20 GXL 0.457143 0.777778
21 GLC 0.457143 0.777778
22 3LJ 0.454545 0.636364
23 2FG 0.421053 0.7
24 GAF 0.421053 0.7
25 G2F 0.421053 0.7
26 SHG 0.421053 0.7
27 2GS 0.4 0.7
28 GP1 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DGR; Ligand: GCS; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 5dgr.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1FRB ZST 0.0369 0.41584 2.22222
2 1SWG BTN 0.04724 0.4022 3.125
3 1ZUA NAP 0.02926 0.4308 3.15457
4 1ZUA TOL 0.02926 0.4308 3.15457
5 1ZB6 GST 0.01593 0.42413 3.58362
6 1ZB6 DIN 0.01539 0.42365 3.58362
7 4UFH GIF 0.01533 0.40105 3.92491
8 2VOT NHV 0.01587 0.4048 5.6314
9 2A4W BLM 0.02795 0.40986 5.7971
10 3RX5 G2I 0.0001419 0.4247 31.2287
11 3RX5 CBI 0.0001419 0.4247 31.2287
Pocket No.: 2; Query (leader) PDB : 5DGR; Ligand: GCS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5dgr.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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