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Receptor
PDB id Resolution Class Description Source Keywords
4DA6 1.7 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF THE HEXAMERIC PURINE NUCLEOSIDE PHOSPHO FROM BACILLUS SUBTILIS IN COMPLEX WITH GANCICLOVIR BACILLUS SUBTILIS PHOSPHORYLASE/HYDROLASE-LIKE TRANSFERASE
Ref.: INSIGHTS INTO PHOSPHATE COOPERATIVITY AND INFLUENCE SUBSTRATE MODIFICATIONS ON BINDING AND CATALYSIS OF HEXAMERIC PURINE NUCLEOSIDE PHOSPHORYLASES. PLOS ONE V. 7 44282 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:304;
A:305;
A:306;
A:307;
A:308;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
DMS A:302;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
GA2 A:301;
Valid;
none;
submit data
255.231 C9 H13 N5 O4 c1nc2...
GOL A:303;
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
4DA6 1.7 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF THE HEXAMERIC PURINE NUCLEOSIDE PHOSPHO FROM BACILLUS SUBTILIS IN COMPLEX WITH GANCICLOVIR BACILLUS SUBTILIS PHOSPHORYLASE/HYDROLASE-LIKE TRANSFERASE
Ref.: INSIGHTS INTO PHOSPHATE COOPERATIVITY AND INFLUENCE SUBSTRATE MODIFICATIONS ON BINDING AND CATALYSIS OF HEXAMERIC PURINE NUCLEOSIDE PHOSPHORYLASES. PLOS ONE V. 7 44282 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
2 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
3 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
4 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
5 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
7 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
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: GA2; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 GA2 1 1
2 AC2 0.634921 0.9
3 PE2 0.59375 0.898551
4 TXC 0.519481 0.824324
5 6MS 0.472973 0.734177
6 45T 0.469136 0.797468
7 HA1 0.466667 0.7125
8 3L6 0.455696 0.725
9 9YP 0.433735 0.820513
10 3L4 0.413793 0.756098
11 3QF 0.411765 0.7125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DA6; Ligand: GA2; Similar sites found with APoc: 83
This union binding pocket(no: 2) in the query (biounit: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5HWV MBN None
2 5CLO NS8 None
3 5U5G 7VD 0.790514
4 6ACS CIT 1.18577
5 1C3X 8IG 1.97628
6 4PIO SAH 1.97628
7 4PIO AVI 1.97628
8 3A4T SFG 2.37154
9 4A34 FUL 2.72109
10 5DYO FLU 2.75229
11 2A8Y MTA 2.7668
12 5U3F 7TS 2.7668
13 3TLJ SAH 2.7668
14 1WG8 SAM 3.16206
15 4UUG PXG 3.16206
16 5U97 PIT 3.16206
17 3VSE SAH 3.55731
18 4M73 SAH 3.55731
19 4M73 M72 3.55731
20 3GDH SAH 3.73444
21 5FUB SAH 3.95257
22 2BVE PH5 4.20168
23 1IYE PGU 4.34783
24 3E5P PPI 4.34783
25 1RJW ETF 4.34783
26 1GTE FAD 4.34783
27 5W75 SUC 4.74308
28 1Q0S SAH 4.74308
29 4CE5 PDG 4.74308
30 1GPM AMP 4.74308
31 1PN0 IPH 5.13834
32 1PN0 FAD 5.13834
33 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 5.13834
34 3VZ3 SSN 5.13834
35 3VZ3 NAP 5.13834
36 6F5Z SAH 5.19481
37 4FK7 P34 5.5336
38 1JQ3 AAT 5.92885
39 5GM1 SAH 5.92885
40 1K27 MTM 6.71937
41 3EGI ADP 6.79612
42 3M94 M7M 6.87831
43 5WP4 SAH 7.50988
44 5WP5 SAH 7.50988
45 5MGZ SAH 7.62712
46 2FKA BEF 7.75194
47 3ESS 18N 7.82609
48 5KJW 53C 7.90514
49 3G2O SAM 7.90514
50 1TLG GAL 8
51 5F7J ADE 8.3004
52 3VC1 SAH 8.3004
53 3VC1 GST 8.3004
54 4NEC SAH 8.69565
55 3EUF BAU 9.09091
56 4YAG NAI 9.09091
57 2DPM SAM 9.88142
58 4GLJ RHB 10.2767
59 5YJS SAL 11.0672
60 3WGT FAD 11.8577
61 3WGT QSC 11.8577
62 1MFI FHC 13.1579
63 4PNE SAH 13.834
64 4QAR ADE 21.393
65 3BJE URA 23.7154
66 3BJE R1P 23.7154
67 4WKC BIG 25.3061
68 3P0F BAU 28.4585
69 3KVY URA 29.249
70 3KVY R2B 29.249
71 3LGS ADE 29.6443
72 3LGS SAH 29.6443
73 1ZOS MTM 30
74 4WKB TDI 30.3279
75 3BL6 FMC 31.7391
76 4TXJ THM 32.0158
77 4FFS BIG 32.2176
78 6AYR BIG 36.1345
79 4YJK URA 38.8889
80 1U1F 183 39.9209
81 3QPB URA 41.1067
82 3QPB R1P 41.1067
83 4BMX ADE 43.8735
Pocket No.: 3; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4DA6; Ligand: GA2; 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: 4da6.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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