Receptor
PDB id Resolution Class Description Source Keywords
1QPR 2.45 Å EC: 2.4.2.19 QUINOLINATE PHOSPHORIBOSYLTRANSFERASE (QAPRTASE) FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH PHTHALATE AND P RPCP MYCOBACTERIUM TUBERCULOSIS H37RV PRTASE DE NOVO NAD BIOSYNTHESIS PRPP TRANSFERASE PHOSPHORIBOSYLTRANSFERASE QUINOLINIC ACID STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURE OF QUINOLINIC ACID PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSIS: A POTENTIAL TB DRUG TARGET. STRUCTURE V. 6 1587 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:286;
A:287;
B:286;
B:287;
C:286;
C:287;
D:286;
D:287;
E:286;
E:287;
F:286;
F:287;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
PHT A:1;
B:1;
C:1;
D:1;
E:1;
F:1;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
166.131 C8 H6 O4 c1ccc...
PPC A:288;
B:288;
C:288;
D:288;
E:288;
F:288;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
388.097 C6 H15 O13 P3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QPR 2.45 Å EC: 2.4.2.19 QUINOLINATE PHOSPHORIBOSYLTRANSFERASE (QAPRTASE) FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH PHTHALATE AND P RPCP MYCOBACTERIUM TUBERCULOSIS H37RV PRTASE DE NOVO NAD BIOSYNTHESIS PRPP TRANSFERASE PHOSPHORIBOSYLTRANSFERASE QUINOLINIC ACID STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC
Ref.: CRYSTAL STRUCTURE OF QUINOLINIC ACID PHOSPHORIBOSYLTRANSFERASE FROM MYCOBACTERIUM TUBERCULOSIS: A POTENTIAL TB DRUG TARGET. STRUCTURE V. 6 1587 1998
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QPQ - NTM C7 H5 N O4 c1cc(c(nc1....
2 1QPR - PHT C8 H6 O4 c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QPQ - NTM C7 H5 N O4 c1cc(c(nc1....
2 1QPR - PHT C8 H6 O4 c1ccc(c(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2B7N - NTM C7 H5 N O4 c1cc(c(nc1....
2 1QPQ - NTM C7 H5 N O4 c1cc(c(nc1....
3 1QPR - PHT C8 H6 O4 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 PHT 1 1
2 KLW 0.68 0.625
3 SAL 0.576923 0.636364
4 OSB 0.5625 0.727273
5 3SK 0.555556 0.705882
6 3GQ 0.5 1
7 AIN 0.441176 0.652174
8 PMA 0.434783 1
9 DBH 0.433333 0.625
10 BEZ 0.423077 0.625
Ligand no: 2; Ligand: PPC; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 PPC 1 1
2 RI2 0.695652 0.906977
3 PRP 0.615385 0.930233
4 G16 0.588235 0.826087
5 T6P 0.527273 0.791667
6 AHG 0.5 0.886364
7 RP5 0.469388 0.906977
8 HSX 0.469388 0.906977
9 ABF 0.469388 0.906977
10 FDQ 0.45283 0.909091
11 GRF 0.45098 0.703704
12 BG6 0.442308 0.822222
13 BGP 0.442308 0.822222
14 50A 0.442308 0.808511
15 A6P 0.442308 0.822222
16 M6D 0.442308 0.822222
17 RF5 0.442308 0.808511
18 G6P 0.442308 0.822222
19 M6P 0.442308 0.822222
20 XYT 0.430769 0.791667
21 R1P 0.411765 0.886364
22 GLP 0.410714 0.698113
23 4R1 0.410714 0.698113
24 P3M 0.405797 0.791667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QPR; Ligand: PPC; 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: 1qpr.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QPR; Ligand: PHT; 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: 1qpr.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QPR; Ligand: PHT; 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: 1qpr.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1QPR; Ligand: PPC; 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: 1qpr.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1QPR; Ligand: PPC; 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: 1qpr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1QPR; Ligand: PPC; 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: 1qpr.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1qpr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1qpr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1qpr.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1qpr.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1QPR; Ligand: PHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1qpr.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1QPR; Ligand: PPC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1qpr.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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