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 5 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 5 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: 25
This union binding pocket(no: 1) in the query (biounit: 4uma.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I8P NAD 0.03814 0.40082 1.7094
2 2VOH CIT 0.03034 0.40962 1.91083
3 3FQ8 PMP 0.004365 0.43647 2.2792
4 2J62 GSZ 0.006584 0.42925 2.2792
5 2BJK NAD 0.01169 0.42841 2.2792
6 2WQP WQP 0.009405 0.42448 2.29226
7 4Z1D PEP 0.0000003638 0.63822 2.53623
8 3WEO ACR GLC GLC GLC GLC 0.02101 0.40419 3.1339
9 4N02 FNR 0.01962 0.40568 3.4188
10 5A7V MAN 0.01431 0.40514 3.7037
11 1UZ4 IFL 0.01409 0.40263 3.9886
12 2EB5 OXL 0.01833 0.40181 4.11985
13 1WYV PLP AOA 0.007018 0.41735 4.5584
14 4A0M NAD 0.02768 0.40581 4.5584
15 4M5P FMN 0.01829 0.40258 4.5584
16 1OFD FMN 0.02495 0.41247 5.69801
17 2Z6J FMN 0.0149 0.41711 6.92771
18 2Q8Z NUP 0.02077 0.40297 8.47953
19 3FYP PEP 0.000003906 0.52993 8.92857
20 2NX1 RP5 0.0000004004 0.47564 10.1124
21 1NVM OXL 0.01544 0.41255 10.4348
22 2TPS TPS 0.01066 0.42034 18.5022
23 3FWN ATR 0.03765 0.40215 18.5185
24 3FWN 6PG 0.01759 0.40173 18.5185
25 3TFC PEP 0.0000000001539 0.72459 27.3504
Pocket No.: 2; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UMA; Ligand: GZ3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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