Receptor
PDB id Resolution Class Description Source Keywords
1Z34 2.4 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 2-FLUORO-2'-DEOXYADENOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FD A:300;
Valid;
none;
ic50 = 0.42 mM
269.232 C10 H12 F N5 O3 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z34 2.4 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF TRICHOMONAS VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED WITH 2-FLUORO-2'-DEOXYADENOSINE TRICHOMONAS VAGINALIS ALPHA-BETA-ALPHA SANDWICH TRANSFERASE
Ref.: IDENTIFICATION OF A SUBVERSIVE SUBSTRATE OF TRICHOM VAGINALIS PURINE NUCLEOSIDE PHOSPHORYLASE AND THE C STRUCTURE OF THE ENZYME-SUBSTRATE COMPLEX. J.BIOL.CHEM. V. 280 22318 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
29 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
30 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
32 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
34 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
35 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
36 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
37 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
38 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
39 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
29 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
30 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
31 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
32 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
33 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
34 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
35 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
36 1ODI Kd = 62 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
37 1ODJ Kd = 80 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
38 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
39 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
40 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
41 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
42 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
43 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
44 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
45 3U40 - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2FD; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 2FD 1 1
2 CL9 0.676923 0.971014
3 3L1 0.590909 0.926471
4 3D1 0.590909 0.926471
5 2FA 0.58209 0.914286
6 MDR 0.486111 0.869565
7 5F1 0.486111 0.882353
8 HF7 0.460674 0.794872
9 D5M 0.45 0.802632
10 DA 0.45 0.802632
11 EXX 0.444444 0.842857
12 HFD 0.431818 0.797468
13 DAT 0.430233 0.805195
14 AS 0.426829 0.7625
15 6OG 0.418605 0.753086
16 AVV 0.414894 0.846154
17 DTP 0.411111 0.805195
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1Z34; Ligand: 2FD; 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: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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