Receptor
PDB id Resolution Class Description Source Keywords
3QUG 1.7 Å NON-ENZYME: OTHER STRUCTURE OF HEME TRANSPORT PROTEIN ISDH-NEAT3 FROM S. AUREU COMPLEX WITH GALLIUM-PORPHYRIN STAPHYLOCOCCUS AUREUS GALLIUM METALLOPORPHYRIN METAL SELECTIVITY NEAT DOMAIN HBINDING HEME TRANSPORT HEME HEMIN PPIX PROTOPORPHYRIN WALL HEME-BINDING PROTEIN
Ref.: MOLECULAR BASIS OF RECOGNITION OF ANTIBACTERIAL POR BY HEME-TRANSPORTER ISDH-NEAT3 OF STAPHYLOCOCCUS AU BIOCHEMISTRY V. 50 7311 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GIX A:700;
B:700;
 Valid;
Valid;
 none;
none;
 Kd = 2.6 uM
630.365 C34 H32 Ga N4 O4 Cc1c2...
GOL A:11;
B:12;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1;
B:2;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QUG 1.7 Å NON-ENZYME: OTHER STRUCTURE OF HEME TRANSPORT PROTEIN ISDH-NEAT3 FROM S. AUREU COMPLEX WITH GALLIUM-PORPHYRIN STAPHYLOCOCCUS AUREUS GALLIUM METALLOPORPHYRIN METAL SELECTIVITY NEAT DOMAIN HBINDING HEME TRANSPORT HEME HEMIN PPIX PROTOPORPHYRIN WALL HEME-BINDING PROTEIN
Ref.: MOLECULAR BASIS OF RECOGNITION OF ANTIBACTERIAL POR BY HEME-TRANSPORTER ISDH-NEAT3 OF STAPHYLOCOCCUS AU BIOCHEMISTRY V. 50 7311 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3QUG Kd = 2.6 uM GIX C34 H32 Ga N4 O4 Cc1c2cc3[n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3QUG Kd = 2.6 uM GIX C34 H32 Ga N4 O4 Cc1c2cc3[n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3QUG Kd = 2.6 uM GIX C34 H32 Ga N4 O4 Cc1c2cc3[n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GIX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GIX 1 1
2 MNH 0.404762 0.968254
Similar Ligands (3D)
Ligand no: 1; Ligand: GIX; Similar ligands found: 1
No: Ligand Similarity coefficient
1 MNR 0.8946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QUG; Ligand: GIX; 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: 3qug.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QUG; Ligand: GIX; 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: 3qug.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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