-->
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: 62
This union binding pocket(no: 2) in the query (biounit: 1z34.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5FUB SAH 2.55319
2 5GM1 SAH 2.55319
3 5U3F 7TS 2.55319
4 3EGI ADP 2.91262
5 5KF6 NAD 2.97872
6 3WD6 GSH 2.97872
7 1WG8 SAM 2.97872
8 1ELI PYC 2.97872
9 5IUW IAC 3.40426
10 3BGD PM6 3.40426
11 5WP4 SAH 3.82979
12 6F5Z SAH 3.8961
13 1RJW ETF 4.25532
14 1Q0S SAH 4.25532
15 1GPM AMP 4.25532
16 5E72 SAM 4.25532
17 4FK7 P34 4.36681
18 5YSI NCA 4.60526
19 6ACS CIT 4.68085
20 1IYE PGU 4.68085
21 4A0M NAD 4.68085
22 5W75 SUC 4.68085
23 3HAZ NAD 4.68085
24 1K27 MTM 5.10638
25 3E5P PPI 5.10638
26 6B5G CQY 5.10638
27 6B5G NAD 5.10638
28 4CE5 PDG 5.10638
29 1T90 NAD 5.53191
30 4FXQ G9L 5.95745
31 5I60 67W 6.38298
32 4UUG PXG 6.38298
33 2BVE PH5 7.56302
34 1C3X 8IG 8.08511
35 5U5G 7VD 8.51064
36 1TLG GAL 8.8
37 4YWV SSN 8.93617
38 4QAR ADE 8.95522
39 4GLJ RHB 9.78723
40 3VZ3 SSN 10.2128
41 1ZOS MTM 11.7391
42 6AYR BIG 11.9149
43 4PIO SAH 11.9149
44 4PIO AVI 11.9149
45 2A8Y MTA 12.3404
46 4TXJ THM 15.3191
47 4WKB TDI 15.7447
48 2FKA BEF 17.0543
49 3EUF BAU 19.5745
50 5F7J ADE 20
51 4GQB 0XU 27.2727
52 4FFS BIG 29.7872
53 4WKC BIG 29.7959
54 4BMX ADE 30.2128
55 3BL6 FMC 30.8696
56 3LGS ADE 31.0638
57 3LGS SAH 31.0638
58 3P0F BAU 31.4894
59 3KVY R2B 33.1915
60 3KVY URA 33.1915
61 4YJK URA 45.9574
62 1U1F 183 47.234
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
APoc FAQ
Feedback