Receptor
PDB id Resolution Class Description Source Keywords
4UMA 1.76 Å EC: 2.5.1.54 STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITORS IN COMPLEX WITH NEISSERIA MENINGITIDIS 3 DEOXY D ARABINO H EPTULOSONATE 7 PHOSPHATE SYNTHASE THE IMPORTANCE OF AC COMMODATING THE ACTIVE SITE WATER NEISSERIA MENINGITIDIS TRANSFERASE DAH7PS DAHPS AROMATIC AMINO ACIDS SHIKIMATE OXOCARBENIUM ION ENZYME INHIBITORS MENINGITIS
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITO COMPLEX WITH NEISSERIA MENINGITIDIS 3-DEOXY-D-ARABI HEPTULOSONATE 7-PHOSPHATE SYNTHASE - THE IMPORTANCE ACCOMMODATING THE ACTIVE SITE WATER. BIOORG.CHEM. V. 57 242 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GZ3 C:1351;
A:1351;
B:1351;
D:1351;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 3.9 uM
166.069 C4 H7 O5 P C/C(=...
MN C:1350;
D:1350;
A:1350;
B:1350;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UMA 1.76 Å EC: 2.5.1.54 STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITORS IN COMPLEX WITH NEISSERIA MENINGITIDIS 3 DEOXY D ARABINO H EPTULOSONATE 7 PHOSPHATE SYNTHASE THE IMPORTANCE OF AC COMMODATING THE ACTIVE SITE WATER NEISSERIA MENINGITIDIS TRANSFERASE DAH7PS DAHPS AROMATIC AMINO ACIDS SHIKIMATE OXOCARBENIUM ION ENZYME INHIBITORS MENINGITIS
Ref.: STRUCTURAL ANALYSIS OF SUBSTRATE-MIMICKING INHIBITO COMPLEX WITH NEISSERIA MENINGITIDIS 3-DEOXY-D-ARABI HEPTULOSONATE 7-PHOSPHATE SYNTHASE - THE IMPORTANCE ACCOMMODATING THE ACTIVE SITE WATER. BIOORG.CHEM. V. 57 242 2014
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
9 1N8F - PEP C3 H5 O6 P C=C(C(=O)O....
10 1GG1 - PGA C2 H5 O6 P C(C(=O)O)O....
11 5CKS Ki = 1.5 uM 52L C7 H14 N O10 P C([C@H]([C....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4UMB Ki = 99 uM 0V5 C3 H7 O6 P C[C@H](C(=....
2 4UMC Ki = 360 uM PEQ C3 H7 O6 P C[C@@H](C(....
3 4HSO Kd = 22 uM TYR C9 H11 N O3 c1cc(ccc1C....
4 4UCG - PEP C3 H5 O6 P C=C(C(=O)O....
5 5DCE - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 4UC5 - PHE C9 H11 N O2 c1ccc(cc1)....
7 4HSN - PEP C3 H5 O6 P C=C(C(=O)O....
8 4UMA Ki = 3.9 uM GZ3 C4 H7 O5 P C/C(=CP(=O....
9 1OAB - PEP C3 H5 O6 P C=C(C(=O)O....
10 1OFO - PGA C2 H5 O6 P C(C(=O)O)O....
11 1OF6 - DTY C9 H11 N O3 c1cc(ccc1C....
12 1OF8 - G3P C3 H9 O6 P C([C@H](CO....
13 1OFA - PEP C3 H5 O6 P C=C(C(=O)O....
14 1HFB - PEP C3 H5 O6 P C=C(C(=O)O....
15 1N8F - PEP C3 H5 O6 P C=C(C(=O)O....
16 1GG1 - PGA C2 H5 O6 P C(C(=O)O)O....
17 5CKS Ki = 1.5 uM 52L C7 H14 N O10 P C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GZ3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GZ3 1 1
2 CIZ 0.423077 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3TFC PEP 27.3504
Pocket No.: 2; Query (leader) PDB : 4UMA; Ligand: GZ3; 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: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UMA; Ligand: GZ3; 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: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UMA; Ligand: GZ3; 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: 4uma.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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