Receptor
PDB id Resolution Class Description Source Keywords
4X5B 2.47 Å EC: 2.4.2.18 ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE VARIANT R193L FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH PRPP AND MG MYCOBACTERIUM TUBERCULOSIS ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE ANTHRANILIC ACIDS MYCOBACTERIUM TUBERCULOSIS MAGNESIUM TRYPTOPHAN MUTATIONTRANSFERASE MAGNESIUM BINDING PHOSPHORIBOSYL PYROPHOSPHAT
Ref.: STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS ANTHRANILA PHOSPHORIBOSYLTRANSFERASE VARIANTS REVEAL THE CONFO CHANGES THAT FACILITATE DELIVERY OF THE SUBSTRATE T ACTIVE SITE. BIOCHEMISTRY V. 54 6082 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRP A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
390.07 C5 H13 O14 P3 C([C@...
MG B:402;
B:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M0R 1.96 Å EC: 2.4.2.18 TRIANTHRANILATE-LIKE ANALOGUE BOUND TO ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE (ANPRT; TRPD). MYCOBACTERIUM TUBERCULOSIS MAGNESIUM BINDING PHOSPHORIBOSYLPYROPHOSPHATE PRPP INHIBICOMPLEX TRI-ANTHRANILATE ANALOGUE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC PHOSPHORIBOSYLTRANSFERASE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: REPURPOSING THE CHEMICAL SCAFFOLD OF THE ANTI-ARTHR LOBENZARIT TO TARGET TRYPTOPHAN BIOSYNTHESIS IN MYCOBACTERIUM TUBERCULOSIS. CHEMBIOCHEM V. 15 852 2014
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OWN - PRP C5 H13 O14 P3 C([C@@H]1[....
2 4X5C - PRP C5 H13 O14 P3 C([C@@H]1[....
3 4X58 - MLT C4 H6 O5 C([C@H](C(....
4 4OWV Ki = 45 uM BE2 C7 H7 N O2 c1ccc(c(c1....
5 4X5D - BE2 C7 H7 N O2 c1ccc(c(c1....
6 4N8Q Ki = 380 uM FA0 C7 H6 F N O2 c1cc(c(cc1....
7 4OWS - 4M0 C8 H9 N O2 Cc1ccc(c(c....
8 4X59 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 4N5V - FA0 C7 H6 F N O2 c1cc(c(cc1....
10 4GIU Ki = 4.7 uM 636 C16 H15 N O4 Cc1ccc(c(c....
11 4OWM - PRP C5 H13 O14 P3 C([C@@H]1[....
12 4OWU - PRP C5 H13 O14 P3 C([C@@H]1[....
13 4OWO - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4X5E Ki = 89 uM BE2 C7 H7 N O2 c1ccc(c(c1....
15 4IJ1 Ki = 4 uM 17C C14 H11 N O4 c1ccc(c(c1....
16 4N93 - PRP C5 H13 O14 P3 C([C@@H]1[....
17 4OWQ - PRP C5 H13 O14 P3 C([C@@H]1[....
18 4X5B - PRP C5 H13 O14 P3 C([C@@H]1[....
19 4M0R Ki = 6.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM Ki = 6.8 uM 683 C15 H13 N O4 Cc1ccc(c(c....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OWN - PRP C5 H13 O14 P3 C([C@@H]1[....
2 4X5C - PRP C5 H13 O14 P3 C([C@@H]1[....
3 4X58 - MLT C4 H6 O5 C([C@H](C(....
4 4OWV Ki = 45 uM BE2 C7 H7 N O2 c1ccc(c(c1....
5 4X5D - BE2 C7 H7 N O2 c1ccc(c(c1....
6 4N8Q Ki = 380 uM FA0 C7 H6 F N O2 c1cc(c(cc1....
7 4OWS - 4M0 C8 H9 N O2 Cc1ccc(c(c....
8 4X59 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 4N5V - FA0 C7 H6 F N O2 c1cc(c(cc1....
10 4GIU Ki = 4.7 uM 636 C16 H15 N O4 Cc1ccc(c(c....
11 4OWM - PRP C5 H13 O14 P3 C([C@@H]1[....
12 4OWU - PRP C5 H13 O14 P3 C([C@@H]1[....
13 4OWO - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4X5E Ki = 89 uM BE2 C7 H7 N O2 c1ccc(c(c1....
15 4IJ1 Ki = 4 uM 17C C14 H11 N O4 c1ccc(c(c1....
16 4N93 - PRP C5 H13 O14 P3 C([C@@H]1[....
17 4OWQ - PRP C5 H13 O14 P3 C([C@@H]1[....
18 4X5B - PRP C5 H13 O14 P3 C([C@@H]1[....
19 4M0R Ki = 6.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM Ki = 6.8 uM 683 C15 H13 N O4 Cc1ccc(c(c....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4OWN - PRP C5 H13 O14 P3 C([C@@H]1[....
2 4X5C - PRP C5 H13 O14 P3 C([C@@H]1[....
3 4X58 - MLT C4 H6 O5 C([C@H](C(....
4 4OWV Ki = 45 uM BE2 C7 H7 N O2 c1ccc(c(c1....
5 4X5D - BE2 C7 H7 N O2 c1ccc(c(c1....
6 4N8Q Ki = 380 uM FA0 C7 H6 F N O2 c1cc(c(cc1....
7 4OWS - 4M0 C8 H9 N O2 Cc1ccc(c(c....
8 4X59 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 4N5V - FA0 C7 H6 F N O2 c1cc(c(cc1....
10 4GIU Ki = 4.7 uM 636 C16 H15 N O4 Cc1ccc(c(c....
11 4OWM - PRP C5 H13 O14 P3 C([C@@H]1[....
12 4OWU - PRP C5 H13 O14 P3 C([C@@H]1[....
13 4OWO - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4X5E Ki = 89 uM BE2 C7 H7 N O2 c1ccc(c(c1....
15 4IJ1 Ki = 4 uM 17C C14 H11 N O4 c1ccc(c(c1....
16 4N93 - PRP C5 H13 O14 P3 C([C@@H]1[....
17 4OWQ - PRP C5 H13 O14 P3 C([C@@H]1[....
18 4X5B - PRP C5 H13 O14 P3 C([C@@H]1[....
19 4M0R Ki = 6.2 uM 644 C21 H16 N2 O6 c1ccc(c(c1....
20 4GKM Ki = 6.8 uM 683 C15 H13 N O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRP; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 PRP 1 1
2 RI2 0.695652 0.975
3 PPC 0.615385 0.930233
4 G16 0.588235 0.883721
5 A6P 0.5 0.880952
6 M6D 0.5 0.880952
7 BG6 0.5 0.880952
8 BGP 0.5 0.880952
9 HSX 0.5 0.975
10 M6P 0.5 0.880952
11 G6P 0.5 0.880952
12 AHG 0.5 0.904762
13 RP5 0.5 0.975
14 ABF 0.5 0.975
15 GRF 0.45098 0.745098
16 FDQ 0.425926 0.883721
17 RF5 0.415094 0.863636
18 50A 0.415094 0.863636
19 R1P 0.411765 0.951219
20 GLP 0.410714 0.74
21 4R1 0.410714 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: PRP; Similar ligands found: 8
No: Ligand Similarity coefficient
1 PCP 0.9849
2 1RB 0.8784
3 7RP 0.8765
4 7RA 0.8712
5 AAM 0.8705
6 P2P 0.8678
7 RMB 0.8657
8 RBZ 0.8635
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M0R; Ligand: 644; 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: 4m0r.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4M0R; Ligand: 644; 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: 4m0r.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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