Receptor
PDB id Resolution Class Description Source Keywords
2PKK 1.93 Å EC: 2.7.1.20 CRYSTAL STRUCTURE OF M TUBERCULOSIS ADENOSINE KINASE COMPLEX FLURO ADENOSINE MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE 2 FLURO ADENOSTRANSFERASE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS COTBSGC
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS ADENOSINE KINASE: INSIGHTS INTO THE ME AND SPECIFICITY OF THIS NOVEL PROKARYOTIC ENZYME J.BIOL.CHEM. V. 282 27334 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FA A:501;
Valid;
none;
submit data
285.232 C10 H12 F N5 O4 c1nc2...
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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: 2FA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 2FA 1 1
2 JSQ 0.626667 0.866667
3 HFD 0.626667 0.866667
4 RAB 0.606557 0.924242
5 XYA 0.606557 0.924242
6 ADN 0.606557 0.924242
7 2FD 0.58209 0.914286
8 IVH 0.567568 0.805195
9 AVV 0.554217 0.844156
10 6CR 0.552239 0.955882
11 EO7 0.5 0.741176
12 1DA 0.5 0.924242
13 5N5 0.492537 0.895522
14 A4D 0.485294 0.895522
15 5CD 0.485294 0.880597
16 26A 0.478261 0.830986
17 MTA 0.472222 0.816901
18 EP4 0.464789 0.794521
19 MTP 0.463768 0.794521
20 6AD 0.458824 0.743902
21 M2T 0.458333 0.773333
22 DTA 0.458333 0.805556
23 6MD 0.457143 0.882353
24 AD3 0.450704 0.924242
25 A 0.447368 0.810811
26 AMP 0.447368 0.810811
27 LMS 0.447368 0.714286
28 3DH 0.44 0.816901
29 ZAS 0.428571 0.783784
30 GJV 0.425 0.789474
31 6RE 0.423077 0.8
32 SRA 0.423077 0.769231
33 FTU 0.422535 0.969697
34 NFD 0.422018 0.831169
35 TBN 0.42029 0.909091
36 DSH 0.417722 0.786667
37 AOC 0.417722 0.842857
38 5AS 0.414634 0.693182
39 ADP 0.414634 0.813333
40 ABM 0.4125 0.789474
41 A3N 0.4125 0.857143
42 J7C 0.4125 0.810811
43 45A 0.4125 0.789474
44 A2D 0.4125 0.813333
45 MZR 0.411765 0.797101
46 APC 0.411765 0.782051
47 ERJ 0.410256 0.852941
48 AN2 0.409639 0.802632
49 S4M 0.407407 0.719512
50 7D7 0.405797 0.811594
51 MHZ 0.404762 0.710843
52 ADX 0.404762 0.73494
53 CA0 0.404762 0.792208
54 EKK 0.402778 0.940298
55 AP2 0.402439 0.782051
56 MAO 0.402439 0.710843
57 A12 0.402439 0.782051
58 BA3 0.402439 0.813333
59 71V 0.402439 0.7625
60 5X8 0.4 0.805556
61 HEJ 0.4 0.813333
62 ATP 0.4 0.813333
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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