Receptor
PDB id Resolution Class Description Source Keywords
4YGF 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH ACETAZOLAMIDE HELICOBACTER PYLORI PERIPLASM ZINC METALLOENZYME LYASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HELICOBACTER ALPHA-CARBONIC ANHYDRASE BY SULFONAMIDES. PLOS ONE V. 10 27149 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AZM F:303;
D:303;
G:303;
C:303;
B:303;
A:303;
H:303;
E:303;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 21 nM
222.245 C4 H6 N4 O3 S2 CC(=O...
GOL C:304;
E:304;
H:304;
G:304;
A:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN F:301;
G:301;
E:301;
A:301;
B:301;
D:301;
H:301;
C:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
CL B:302;
D:302;
E:302;
A:302;
F:302;
H:302;
G:302;
C:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YGF 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX OF HELICOBACTER PYLORI ALPH ANHYDRASE WITH ACETAZOLAMIDE HELICOBACTER PYLORI PERIPLASM ZINC METALLOENZYME LYASE
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF HELICOBACTER ALPHA-CARBONIC ANHYDRASE BY SULFONAMIDES. PLOS ONE V. 10 27149 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
4 5TT3 Ki = 193 nM EZL C9 H10 N2 O3 S2 CCOc1ccc2c....
5 5TUO Ki = 323 nM 1SA C2 H4 N4 O2 S2 c1(nnc(s1)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4YGF Ki = 21 nM AZM C4 H6 N4 O3 S2 CC(=O)Nc1n....
2 4YHA Ki = 225 nM MZM C5 H8 N4 O3 S2 CC(=O)/N=C....
3 5TT8 Ki = 315 nM D8W C8 H8 N4 O4 S3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AZM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AZM 1 1
2 ARZ 0.471698 0.850746
3 1GO 0.446429 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4ygf.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4TWL ASC 44.0171
Pocket No.: 2; Query (leader) PDB : 4YGF; Ligand: AZM; 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: 4ygf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ygf.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ygf.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ygf.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ygf.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4ygf.bio4) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4YGF; Ligand: AZM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4ygf.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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