Receptor
PDB id Resolution Class Description Source Keywords
4RHY 2.32 Å EC: 2.-.-.- CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASE WHICH IS A POTENTIAL TARGET FOR DD EVELOPMENT AGAINST THIS DISEASE MYCOBACTERIUM TUBERCULOSIS 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASE CYTOPLASMIC TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: FIRST CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULO 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASE: COMPLEXES WI AND PYROPHOSPHATE AND WITH ACYCLIC NUCLEOSIDE PHOSP WHOSE PRODRUGS HAVE ANTITUBERCULOSIS ACTIVITY. J.MED.CHEM. V. 58 4822 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG D:302;
B:302;
C:302;
C:301;
A:302;
B:301;
A:301;
D:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
3QG D:303;
C:303;
B:303;
A:303;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.13 uM
546.346 C15 H29 N6 O10 P3 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RHY 2.32 Å EC: 2.-.-.- CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASE WHICH IS A POTENTIAL TARGET FOR DD EVELOPMENT AGAINST THIS DISEASE MYCOBACTERIUM TUBERCULOSIS 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASE CYTOPLASMIC TRANSFERTRANSFERASE INHIBITOR COMPLEX
Ref.: FIRST CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULO 6-OXOPURINE PHOSPHORIBOSYLTRANSFERASE: COMPLEXES WI AND PYROPHOSPHATE AND WITH ACYCLIC NUCLEOSIDE PHOSP WHOSE PRODRUGS HAVE ANTITUBERCULOSIS ACTIVITY. J.MED.CHEM. V. 58 4822 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
2 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
2 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PZM - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
4 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
5 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
6 1HGX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
7 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
8 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
9 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
10 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
11 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
12 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
13 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
14 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
15 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
16 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
17 1YFZ Ki = 45 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3QG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 3QG 1 1
2 3L5 0.482353 0.906667
3 3L7 0.402174 0.917808
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 4rhy.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZN7 PRP 0.00001002 0.51145 2.77778
2 1ZN7 HSX 0.000001653 0.49543 2.77778
3 1ZN7 ADE 0.000001653 0.49543 2.77778
4 5UDS ATP 0.0129 0.40831 2.98507
5 5MW4 5JU 0.008204 0.42052 3.48259
6 1MZV AMP 0.004599 0.42189 4.47761
7 4OYA 1VE 0.02577 0.41156 4.47761
8 2FXV 5GP 0.00006546 0.49121 4.63918
9 3W8X FAD 0.0107 0.41883 4.97512
10 1L1Q 9DA 0.002769 0.4452 5.91398
11 4YSW NAI 0.02668 0.40829 5.97015
12 4YSW FAD 0.03409 0.40314 5.97015
13 1FEC FAD 0.02851 0.40049 6.46766
14 2PS1 PRP 0.0005088 0.44693 6.96517
15 2PS1 ORO 0.00008141 0.43584 6.96517
16 1LH0 ORO 0.0005169 0.42884 6.96517
17 1LH0 PRP 0.005893 0.41833 6.96517
18 1FFU FAD 0.01764 0.4013 6.96517
19 1P4A PCP 0.000158 0.47818 7.46269
20 1UPF URF 0.00006379 0.47007 7.9602
21 5C79 PBU 0.01722 0.41331 8.66667
22 2JKY 5GP 0.0000009328 0.52557 11.9403
23 3MBI HSX 0.000004634 0.47098 11.9403
24 1O5O U5P 0.00003399 0.45842 16.4179
25 4P83 U5P 0.000003505 0.48518 18.1319
26 4JLS 3ZE 0.0000002034 0.49673 18.408
27 1XTT U5P 0.00004179 0.47149 27.3632
28 1DQN IMU 0.0000001786 0.52917 41.791
29 3OZG SSI 0.002503 0.44098 43.7811
30 5W8V 9YP 0.00000000001535 0.77642 46.2687
31 1QK3 5GP 0.0000001238 0.611 46.7662
32 2JBH 5GP 0.001982 0.43537 47.2637
Pocket No.: 2; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4rhy.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4rhy.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4rhy.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4rhy.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4rhy.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4rhy.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4RHY; Ligand: 3QG; Similar sites found: 2
This union binding pocket(no: 8) in the query (biounit: 4rhy.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ECC PCP 0.01615 0.41448 6.46766
2 5K8V 6RE 0.03637 0.40047 6.96517
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