Receptor
PDB id Resolution Class Description Source Keywords
5LHT 2.06 Å EC: 2.4.2.17 ATP PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSI COMPLEX WITH THE ALLOSTERIC ACTIVATOR 3-(2-THIENYL)-L-ALANI MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) ATP-PRTASE ACT HIS G HISTIDINE BIOSYNTHESIS TRANSFERASE
Ref.: UNCOUPLING CONFORMATIONAL STATES FROM ACTIVITY IN A ALLOSTERIC ENZYME. NAT COMMUN V. 8 203 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:302;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TIH A:301;
Valid;
none;
Kd = 2 mM
171.217 C7 H9 N O2 S c1cc(...
GOL A:306;
Invalid;
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
5LHT 2.06 Å EC: 2.4.2.17 ATP PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSI COMPLEX WITH THE ALLOSTERIC ACTIVATOR 3-(2-THIENYL)-L-ALANI MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) ATP-PRTASE ACT HIS G HISTIDINE BIOSYNTHESIS TRANSFERASE
Ref.: UNCOUPLING CONFORMATIONAL STATES FROM ACTIVITY IN A ALLOSTERIC ENZYME. NAT COMMUN V. 8 203 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5U99 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 5LHT Kd = 2 mM TIH C7 H9 N O2 S c1cc(sc1)C....
3 5LHU - HIS C6 H10 N3 O2 c1c([nH+]c....
4 1NH8 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TIH; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TIH 1 1
2 SPA 0.463415 0.607143
3 PHE 0.4 0.75
4 DPN 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5LHT; Ligand: TIH; 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: 5lht.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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