Receptor
PDB id Resolution Class Description Source Keywords
1C7S 1.8 Å EC: 3.2.1.52 BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N BETA-D-GLUCOSAMINE (CHITOBIASE) SERRATIA MARCESCENS GLYCOSYL HYDROLASE BETA-N-ACETYLHEXOSAMINIDASE CHITINOLYSIA/B(TIM)-BARREL SITE DIRECTED MUTAGENESIS SUBSTRATE NUCLESTABILIZER MUTATION HYDROLASE
Ref.: STRUCTURES OF CHITOBIASE MUTANTS COMPLEXED WITH THE SUBSTRATE DI-N-ACETYL-D-GLUCOSAMINE: THE CATALYTIC THE CONSERVED ACIDIC PAIR, ASPARTATE 539 AND GLUTAM J.MOL.BIOL. V. 300 611 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:2001;
A:2002;
A:2003;
A:2004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
NAG NAG B:1;
Valid;
none;
submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C7S 1.8 Å EC: 3.2.1.52 BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N BETA-D-GLUCOSAMINE (CHITOBIASE) SERRATIA MARCESCENS GLYCOSYL HYDROLASE BETA-N-ACETYLHEXOSAMINIDASE CHITINOLYSIA/B(TIM)-BARREL SITE DIRECTED MUTAGENESIS SUBSTRATE NUCLESTABILIZER MUTATION HYDROLASE
Ref.: STRUCTURES OF CHITOBIASE MUTANTS COMPLEXED WITH THE SUBSTRATE DI-N-ACETYL-D-GLUCOSAMINE: THE CATALYTIC THE CONSERVED ACIDIC PAIR, ASPARTATE 539 AND GLUTAM J.MOL.BIOL. V. 300 611 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1QBB - NAG NAG n/a n/a
2 1C7S - NAG NAG n/a n/a
3 1C7T - NAG NAG n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1QBB - NAG NAG n/a n/a
2 1C7S - NAG NAG n/a n/a
3 1C7T - NAG NAG n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1QBB - NAG NAG n/a n/a
2 1C7S - NAG NAG n/a n/a
3 1C7T - NAG NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG 1 1
2 GDL NAG 0.608696 0.979592
3 NAG GCS GCS 0.607595 0.921569
4 NAG GAL 0.588235 0.918367
5 NAG NAG NAG NAG NAG NAG NAG NAG 0.575342 0.96
6 NDG NAG NAG NAG NAG 0.575342 0.96
7 NAG NAG NAG NAG NAG NAG 0.575342 0.96
8 NAG NAG NAG NAG NAG 0.575342 0.96
9 NAG GAL GAL 0.519481 0.918367
10 NAG NAG NAG TMX 0.518519 0.813559
11 NAG GAL NAG 0.506173 0.979592
12 NAG GAL FUC A2G 0.5 0.938776
13 NAG G6S 0.5 0.707692
14 ASG 0.492754 0.646154
15 NAG GAL NAG GAL 0.488095 0.979592
16 NAG GAL NAG GAL NAG GAL 0.488095 0.96
17 KPM 0.483146 0.886792
18 SN5 SN5 0.473684 0.811321
19 NAG GAL UNU 0.45977 0.921569
20 NAG NAG MAN MAN MAN 0.452632 0.979592
21 NAG NAG BMA MAN NAG 0.451613 0.96
22 NAG GAL FUC GLA 0.449438 0.938776
23 NAG GAL BEK 0.431579 0.827586
24 NDG 0.430769 0.816327
25 BM3 0.430769 0.816327
26 NAG 0.430769 0.816327
27 A2G 0.430769 0.816327
28 HSQ 0.430769 0.816327
29 NGA 0.430769 0.816327
30 NAG GAL BGC GAL 0.430233 0.918367
31 NAG BMA MAN MAN MAN MAN 0.421053 0.918367
32 ASG GC4 0.41573 0.681818
33 NAG GCU NAG GCD 0.413462 0.907407
34 NDG NAG 0.4125 0.96
35 GAL NAG GAL 0.411765 0.918367
36 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.41 0.918367
37 NAG GAL SIA 0.407767 0.942308
38 BGC GAL NGA 0.404762 0.918367
39 TVD GAL 0.402597 0.96
40 NAG NAG NAG NAG NAG NAG NAG 0.402299 0.924528
41 NAG NAG NAG 0.402299 0.924528
42 NAG NAG NAG NAG 0.402299 0.924528
43 MBG A2G 0.4 0.92
44 NAG NOJ NAG NAG 0.4 0.875
45 MAN NAG GAL 0.4 0.918367
46 NAG NOJ NAG 0.4 0.890909
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG; Similar ligands found: 10
No: Ligand Similarity coefficient
1 NAG NGO 0.9606
2 NGT NAG 0.9302
3 SN5 NGT 0.9295
4 3QL 0.9276
5 GAL NAG 0.9035
6 NGA NAG 0.8967
7 NDG GAL 0.8890
8 MBG NAG 0.8829
9 GAL NGA 0.8823
10 BGC BGC 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C7S; Ligand: 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: 1c7s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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