Receptor
PDB id Resolution Class Description Source Keywords
4NZ1 2.05 Å EC: 3.5.1.41 STRUCTURE OF VIBRIO CHOLERAE CHITIN DE-N-ACETYLASE IN COMPLE DI(N-ACETYL-D-GLUCOSAMINE) (CBS) IN P 21 VIBRIO CHOLERAE (BETA/ALPHA)7 CARBOHYDRATE ESTERASE HYDROLASE
Ref.: STRUCTURAL BASIS OF CHITIN OLIGOSACCHARIDE DEACETYL ANGEW.CHEM.INT.ED.ENGL. V. 53 6882 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:501;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
CA B:503;
B:502;
A:502;
Invalid;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NAG NAG C:1;
Valid;
none;
submit data
408.404 n/a O=C(N...
CL A:503;
Invalid;
none;
submit data
35.453 Cl [Cl-]
EDO A:506;
B:504;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NZ4 1.94 Å EC: 3.5.1.41 STRUCTURE OF VIBRIO CHOLERAE CHITIN DE-N-ACETYLASE IN COMPLE (ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE (NDG) AND ZINC ION VIBRIO CHOLERAE (BETA/ALPHA)7 CARBOHYDRATE ESTERASE HYDROLASE
Ref.: STRUCTURAL BASIS OF CHITIN OLIGOSACCHARIDE DEACETYL ANGEW.CHEM.INT.ED.ENGL. V. 53 6882 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NZ4 - NDG C8 H15 N O6 CC(=O)N[C@....
2 4NZ1 - NAG NAG n/a n/a
3 4OUI - NAG NAG NAG n/a n/a
4 4NZ3 - NAG NAG n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NZ4 - NDG C8 H15 N O6 CC(=O)N[C@....
2 4NZ1 - NAG NAG n/a n/a
3 4OUI - NAG NAG NAG n/a n/a
4 4NZ3 - NAG NAG n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NZ4 - NDG C8 H15 N O6 CC(=O)N[C@....
2 4NZ1 - NAG NAG n/a n/a
3 4OUI - NAG NAG NAG n/a n/a
4 4NZ3 - 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 : 4NZ4; Ligand: NDG; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4nz4.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5O6Y 5YA 19.1589
Pocket No.: 2; Query (leader) PDB : 4NZ4; Ligand: NDG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4nz4.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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