Receptor
PDB id Resolution Class Description Source Keywords
3ZQE 2.19 Å NON-ENZYME: OTHER PRGI-SIPD FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH DEOXYC SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHIMURIUM CELL INVASION CELL INVASION COMPLEX TYPE III SECRETION T3COMPLEX HOST PATHOGEN INTERACTION BACTERIAL PATHOGENESISSALT
Ref.: CRYSTAL STRUCTURE OF PRGI-SIPD: INSIGHT INTO A SECR COMPETENT STATE OF THE TYPE THREE SECRETION SYSTEM TIP AND ITS INTERACTION WITH HOST LIGANDS PLOS PATHOG. V. 7 02163 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC B:1079;
 Valid;
 none;
 Kd = 59 uM
392.572 C24 H40 O4 C[C@H...
GOL A:1337;
A:1338;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZQE 2.19 Å NON-ENZYME: OTHER PRGI-SIPD FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH DEOXYC SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHIMURIUM CELL INVASION CELL INVASION COMPLEX TYPE III SECRETION T3COMPLEX HOST PATHOGEN INTERACTION BACTERIAL PATHOGENESISSALT
Ref.: CRYSTAL STRUCTURE OF PRGI-SIPD: INSIGHT INTO A SECR COMPETENT STATE OF THE TYPE THREE SECRETION SYSTEM TIP AND ITS INTERACTION WITH HOST LIGANDS PLOS PATHOG. V. 7 02163 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 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DXC; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 D0O 0.434343 0.6
7 82R 0.425743 0.767442
8 LOA 0.424242 0.868421
9 LHP 0.415842 0.846154
10 3KL 0.408163 0.891892
11 AON 0.404762 0.857143
12 AOM 0.404762 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: DXC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 CHC 0.9221
2 1N7 0.9082
3 CLR 0.8702
4 CHO 0.8702
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZQE; Ligand: DXC; 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: 3zqe.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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