Receptor
PDB id Resolution Class Description Source Keywords
6C9P 2 Å EC: 2.7.1.20 MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE BOUND TO 6- METHYLMERCAPTOPURINE RIBOSIDE MYCOBACTERIUM TUBERCULOSIS NUCLEOSIDE ANALOG COMPLEX INHIBITOR STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTBSGC TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DRUG DESIGN OF 6-SUBSTITUTED ADENO ANALOGUES AS POTENT INHIBITORS OF MYCOBACTERIUM TUB ADENOSINE KINASE. J.MED.CHEM. V. 62 4483 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:401;
A:401;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
MTP B:405;
A:403;
A:404;
B:404;
Valid;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
none;
Atoms found LESS than expected: % Diff = 0;
none;
submit data
298.318 C11 H14 N4 O4 S CSc1c...
NA A:402;
B:403;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
GOL B:402;
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
6C9V 1.7 Å EC: 2.7.1.20 MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE BOUND TO (2R,3S, (HYDROXYMETHYL)-5-(6-(4-PHENYLPIPERAZIN-1-YL)-9H-PURIN-9-YLT ETRAHYDROFURAN-3,4-DIOL MYCOBACTERIUM TUBERCULOSIS NUCLEOSIDE ANALOG COMPLEX INHIBITOR STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTBSGC TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-GUIDED DRUG DESIGN OF 6-SUBSTITUTED ADENO ANALOGUES AS POTENT INHIBITORS OF MYCOBACTERIUM TUB ADENOSINE KINASE. J.MED.CHEM. V. 62 4483 2019
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 6C9V Ki = 120.2 nM ERS C20 H24 N6 O4 c1ccc(cc1)....
3 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
4 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
5 6C9S - ERP C24 H20 N4 O4 c1ccc(cc1)....
6 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6C9Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
8 6C67 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
9 6C9N - SGV C12 H15 N5 O5 c1c(c2c(nc....
10 6C9R - ERJ C14 H14 N4 O4 S c1cscc1c2c....
11 6C9P - MTP C11 H14 N4 O4 S CSc1c2c(nc....
12 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 6C9V Ki = 120.2 nM ERS C20 H24 N6 O4 c1ccc(cc1)....
3 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
4 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
5 6C9S - ERP C24 H20 N4 O4 c1ccc(cc1)....
6 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6C9Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
8 6C67 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
9 6C9N - SGV C12 H15 N5 O5 c1c(c2c(nc....
10 6C9R - ERJ C14 H14 N4 O4 S c1cscc1c2c....
11 6C9P - MTP C11 H14 N4 O4 S CSc1c2c(nc....
12 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 6C9V Ki = 120.2 nM ERS C20 H24 N6 O4 c1ccc(cc1)....
3 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
4 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
5 6C9S - ERP C24 H20 N4 O4 c1ccc(cc1)....
6 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6C9Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
8 6C67 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
9 6C9N - SGV C12 H15 N5 O5 c1c(c2c(nc....
10 6C9R - ERJ C14 H14 N4 O4 S c1cscc1c2c....
11 6C9P - MTP C11 H14 N4 O4 S CSc1c2c(nc....
12 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
13 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
14 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
15 3B1R - AMP MG n/a n/a
16 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MTP; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 MTP 1 1
2 RAB 0.590164 0.852941
3 ADN 0.590164 0.852941
4 XYA 0.590164 0.852941
5 6MD 0.578125 0.895522
6 26A 0.578125 0.869565
7 1DA 0.507463 0.852941
8 MTA 0.5 0.828571
9 ERJ 0.493151 0.893939
10 EP4 0.492754 0.780822
11 5N5 0.477612 0.826087
12 5CD 0.470588 0.785714
13 A4D 0.470588 0.852941
14 3DH 0.465753 0.802817
15 M2T 0.464789 0.783784
16 DTA 0.464789 0.767123
17 2FA 0.463768 0.794521
18 6CR 0.450704 0.783784
19 ERS 0.444444 0.783784
20 ERP 0.439024 0.852941
21 A 0.434211 0.727273
22 AMP 0.434211 0.727273
23 6MZ 0.43038 0.763158
24 6RE 0.428571 0.717949
25 MAO 0.425 0.698795
26 DSH 0.423077 0.75
27 AOC 0.423077 0.777778
28 5X8 0.421687 0.767123
29 IVH 0.419753 0.864865
30 6IA 0.418605 0.690476
31 A3N 0.417722 0.791667
32 ABM 0.417722 0.753247
33 IMO 0.417722 0.736842
34 45A 0.417722 0.753247
35 J7C 0.417722 0.727273
36 LMS 0.415584 0.662791
37 ZAS 0.415584 0.723684
38 A7D 0.414634 0.805556
39 GJV 0.4125 0.708861
40 S4M 0.4125 0.728395
41 SA8 0.411765 0.730769
42 SRA 0.410256 0.734177
43 MHZ 0.409639 0.698795
44 SFG 0.404762 0.72973
45 ADP 0.402439 0.730769
46 5AS 0.402439 0.662921
47 A2D 0.4 0.730769
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6C9V; Ligand: ERS; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 6c9v.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
1 2VAR AMP 6.70927
2 2VAR AMP 6.70927
3 2VAR AMP 6.70927
4 2VAR ANP 6.70927
5 2VAR ANP 6.70927
6 2VAR ANP 6.70927
7 6ILS ATP 8.6262
8 6ILS ATP 8.6262
9 2HW1 FRU 8.72483
10 6A8A ATP 32.4074
11 6A8A ATP 32.4074
12 1V1A ADP 36.8932
13 4XDA ADP 39.1586
14 4XDA ADP 39.1586
15 2C49 ANP 43.0464
16 2C49 ADN 43.0464
17 2C49 ANP 43.0464
Pocket No.: 2; Query (leader) PDB : 6C9V; Ligand: ERS; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 6c9v.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 2VAR AMP 6.70927
2 2VAR AMP 6.70927
3 2VAR AMP 6.70927
4 2VAR ANP 6.70927
5 2VAR ANP 6.70927
6 2VAR ANP 6.70927
7 6ILS ATP 8.6262
8 6ILS ATP 8.6262
9 2HW1 FRU 8.72483
10 6A8A ATP 32.4074
11 6A8A ATP 32.4074
12 1V1A ADP 36.8932
13 4XDA ADP 39.1586
14 4XDA ADP 39.1586
15 2C49 ANP 43.0464
16 2C49 ADN 43.0464
17 2C49 ANP 43.0464
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