Receptor
PDB id Resolution Class Description Source Keywords
3FHQ 2.45 Å EC: 3.2.1.96 STRUCTURE OF ENDO-BETA-N-ACETYLGLUCOSAMINIDASE A ARTHROBACTER PROTOPHORMIAE ENDO-A X-RAY STRUCTURE GLYCOPROTEIN MAN3GLCNAC- THIAZOLINE GLCNAC-ASN GLYCOSIDASE HYDROLASE
Ref.: STRUCTURAL BASIS AND CATALYTIC MECHANISM FOR THE DUAL FUNCTIONAL ENDO-BETA-N-ACETYLGLUCOSAMINIDASE A PLOS ONE V. 4 E4658 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA NGT MAN MAN A:622;
B:622;
D:622;
F:622;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
705.684 n/a S1C2O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FHQ 2.45 Å EC: 3.2.1.96 STRUCTURE OF ENDO-BETA-N-ACETYLGLUCOSAMINIDASE A ARTHROBACTER PROTOPHORMIAE ENDO-A X-RAY STRUCTURE GLYCOPROTEIN MAN3GLCNAC- THIAZOLINE GLCNAC-ASN GLYCOSIDASE HYDROLASE
Ref.: STRUCTURAL BASIS AND CATALYTIC MECHANISM FOR THE DUAL FUNCTIONAL ENDO-BETA-N-ACETYLGLUCOSAMINIDASE A PLOS ONE V. 4 E4658 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3FHQ - BMA NGT MAN MAN 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 3FHQ - BMA NGT MAN MAN 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 3FHQ - BMA NGT MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMA NGT MAN MAN; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA NGT MAN MAN 1 1
2 MAN MMA MAN 0.560976 0.666667
3 GAL NGT 0.547619 1
4 NGT GAL 0.547619 1
5 NAG BMA MAN MAN MAN MAN 0.536082 0.696429
6 MAN MAN BMA MAN 0.523256 0.66
7 MAN MAN MAN MAN 0.523256 0.66
8 M5S 0.517241 0.66
9 MAN BMA MAN MAN MAN 0.517241 0.66
10 NGT NAG 0.505376 0.862069
11 NAG NAG BMA MAN MAN 0.504854 0.661017
12 MAN MAN NAG MAN NAG 0.504854 0.661017
13 WZ3 0.5 0.686275
14 GLC GLC GLC GLC 0.488372 0.66
15 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.476636 0.696429
16 NAG NAG NGT 0.474747 0.847458
17 SN5 NGT 0.473684 0.909091
18 MAN H1M MAN 0.472527 0.62963
19 MAN MAN MAN BMA MAN 0.468085 0.66
20 M5G 0.452174 0.661017
21 GLC GLC GLC BGC 0.450549 0.66
22 1GN ACY GAL ACY 1GN BGC GAL BGC 0.447619 0.661017
23 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.447619 0.661017
24 SN5 SN5 NGT 0.445545 0.909091
25 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.432203 0.661017
26 NAG BMA MAN MAN MAN MAN MAN 0.43 0.62963
27 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.429825 0.65
28 GLC GLC GLC GLC GLC GLC 0.428571 0.66
29 GLA GAL GAL 0.425287 0.66
30 GLA GAL BGC 0.425287 0.66
31 NAG NAG BMA MAN MAN MAN MAN 0.425 0.619048
32 NAG MAN GAL BMA NAG MAN NAG GAL 0.424779 0.677966
33 MAN BMA NAG NAG MAN NAG GAL GAL 0.424779 0.677966
34 NAG MAN MAN MAN NAG GAL NAG GAL 0.424779 0.677966
35 NAG MAN GAL BMA NDG MAN NAG GAL 0.424779 0.677966
36 MAN MAN MAN BMA MAN MAN MAN 0.423077 0.666667
37 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.420561 0.607143
38 BMA BMA GLA BMA BMA 0.414894 0.66
39 NGT 0.407407 0.9
40 GNL 0.407407 0.9
41 NAG MAN BMA NDG MAN NAG GAL 0.40678 0.677966
42 BGC BGC BGC BGC 0.406593 0.66
43 BGC BGC BGC BGC BGC BGC BGC BGC 0.406593 0.66
44 KDO MAN MAN MAN MAN MAN 0.4 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FHQ; Ligand: BMA NGT MAN MAN; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 3fhq.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JIE BMA 0.01238 0.41685 1.39165
2 4AMW 5DI 0.02181 0.40153 1.93237
3 5EXK 5AD 0.003691 0.43877 2.41692
4 2WK2 SN5 SN5 0.03587 0.40172 2.59259
5 2WK2 SN5 SN5 NGT 0.03587 0.40172 2.59259
6 1V0L XIF XYP 0.01549 0.40739 2.8754
7 1NVM OXL 0.009352 0.41948 2.89855
8 2E40 LGC 0.02319 0.40071 3.22581
9 4RW3 IPD 0.008312 0.41625 3.31126
10 4Z1D PEP 0.01519 0.40541 3.62319
11 5FYR INS 0.01446 0.41344 4.36242
12 3G6M CFF 0.004307 0.43744 4.6798
13 5D4Y BXP 0.01402 0.40957 5.35211
14 4TXE 38F 0.005574 0.4076 6.12245
15 1NC4 DOF 0.01644 0.40594 16.7421
Pocket No.: 2; Query (leader) PDB : 3FHQ; Ligand: BMA NGT MAN MAN; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 3fhq.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5D6T NGA 0.005014 0.40784 10.2941
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