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Receptor
PDB id Resolution Class Description Source Keywords
2A0W 2.28 Å EC: 2.4.2.1 STRUCTURE OF HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE H257G MUT HOMO SAPIENS PURINE NUCLEOSIDE PHOSPHORYLASE TRANSITION STATE INHIBITORTRANSFERASE
Ref.: NEIGHBORING GROUP PARTICIPATION IN THE TRANSITION S HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE. BIOCHEMISTRY V. 46 5038 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DIH A:300;
Valid;
none;
Ki = 270 pM
265.288 C12 H17 N4 O3 c1c(c...
SO4 A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A0W 2.28 Å EC: 2.4.2.1 STRUCTURE OF HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE H257G MUT HOMO SAPIENS PURINE NUCLEOSIDE PHOSPHORYLASE TRANSITION STATE INHIBITORTRANSFERASE
Ref.: NEIGHBORING GROUP PARTICIPATION IN THE TRANSITION S HUMAN PURINE NUCLEOSIDE PHOSPHORYLASE. BIOCHEMISTRY V. 46 5038 2007
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 9DG n/a n/a
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
29 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
30 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ON6 Ki = 172 nM IMH C11 H14 N4 O4 c1c(c2c([n....
2 2A0Y Ki = 900 pM DIH C12 H17 N4 O3 c1c(c2c([n....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H17 N4 O3 c1c(c2c([n....
5 3GB9 - A2F C5 H4 F N5 c1[nH]c2c(....
6 1RT9 - IMH C11 H14 N4 O4 c1c(c2c([n....
7 5UGF - IM5 C12 H17 N5 O3 c1c(c2c([n....
8 3BGS Ki = 380 pM DIH C12 H17 N4 O3 c1c(c2c([n....
9 1RSZ - DIH C12 H17 N4 O3 c1c(c2c([n....
10 2A0W Ki = 270 pM DIH C12 H17 N4 O3 c1c(c2c([n....
11 1B8O Ki = 23 pM IMH C11 H14 N4 O4 c1c(c2c([n....
12 1A9T - R1P C5 H11 O8 P C([C@@H]1[....
13 1VFN Ki = 2.5 uM HPA C5 H4 N4 O c1[nH]c2c(....
14 2QPL ic50 = 18.9 uM BTY C6 H7 N5 O Cc1cc2n(n1....
15 2AI1 ic50 = 300 nM P1G C12 H16 N5 O8 P c1nc2c(n1[....
16 1B8N Ki = 30 pM IMG C11 H15 N5 O4 c1c(c2c([n....
17 1A9S - NOS C10 H12 N4 O5 c1nc2c(n1[....
18 2AI3 ic50 = 5000 nM P2G C11 H14 N5 O8 P c1nc2c(n1[....
19 1LVU Kd = 4.8 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
20 1A9P - 9DI C11 H13 N3 O5 c1c(c2c([n....
21 2AI2 ic50 = 30 nM P1D C13 H16 N3 O8 P c1c(c2c([n....
22 1V48 Ki = 16 nM HA1 C10 H14 F2 N5 O4 P c1nc2c(n1C....
23 1A9Q - HPA C5 H4 N4 O c1[nH]c2c(....
24 3FUC Kd = 190 pM 9D9 9DG n/a n/a
25 1A9R - HPA C5 H4 N4 O c1[nH]c2c(....
26 1LV8 Kd = 3.5 uM 9PP C9 H13 N6 O4 P C[C@@H](Cn....
27 1FXU - GU7 C10 H16 N6 O3 c1nc2c(n1C....
28 5IFK - HPA C5 H4 N4 O c1[nH]c2c(....
29 5TBT - CTN C9 H13 N3 O5 C1=CN(C(=O....
30 5TBU - HPA C5 H4 N4 O c1[nH]c2c(....
31 5TBS - ADE C5 H5 N5 c1[nH]c2c(....
32 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
33 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
34 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
35 2P4S Kd = 0.42 nM DIH C12 H17 N4 O3 c1c(c2c([n....
36 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
37 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
38 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
39 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
40 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
41 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
42 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
43 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
44 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DIH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DIH 1 1
2 JMQ 0.506494 0.953846
3 SSI 0.402439 0.72
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A0W; Ligand: DIH; Similar sites found with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 2a0w.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2BZG SAH 1.72414
2 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 1.7301
3 5W75 SUC 2.07612
4 4IMG NGF 2.07612
5 5H4S RAM 2.11268
6 4FK7 P34 2.18341
7 5OD2 GLC 2.42215
8 1J0D 5PA 2.42215
9 3VSE SAH 2.42215
10 2J5V PCA 2.42215
11 1CT9 GLN 2.42215
12 4NRT 2NG 2.76817
13 2WPB ZZI 2.76817
14 1UKG MMA 2.77778
15 2GNM MAN 2.77778
16 2PHX MAN MAN 2.77778
17 1Q8Q MAN MMA 2.77778
18 1Q8S MAN MMA 2.77778
19 6ACS CIT 3.10078
20 1RJW ETF 3.11419
21 4G05 JZ3 3.11419
22 4TXJ THM 3.46021
23 3GL0 HXX 3.46021
24 4JCA CIT 3.59281
25 5EO8 TFU 3.80623
26 4IF4 BEF 3.84615
27 4ZV1 ARG 3.86266
28 3LGS SAH 4.11985
29 3LGS ADE 4.11985
30 1YFS ALA 4.15225
31 1F74 NAY 4.15225
32 2IVD ACJ 4.49827
33 2FKA BEF 4.65116
34 3EUF BAU 4.84429
35 3HQP OXL 4.84429
36 5ULJ 0WD 4.84429
37 1R1Q ACE ARG GLU PTR VAL ASN VAL 5
38 1QO0 BMD 5.10204
39 1GJW GLC 5.19031
40 2Y7I ARG 5.24017
41 3A16 PXO 5.53633
42 4BMX ADE 5.57769
43 4FFS BIG 5.85774
44 2H7C SIA 5.88235
45 6AR9 3L4 5.88235
46 3P0F BAU 5.88235
47 1JE1 GMP 5.9322
48 6C5F 7L9 5.98291
49 1MFI FHC 6.14035
50 2CUN 3PG 6.22837
51 1BGV GLU 6.22837
52 6AYR BIG 6.30252
53 5KZD RCJ 6.57439
54 3LRE ADP 6.57439
55 3BJE URA 6.92042
56 5AHO TLA 6.92042
57 3PIJ FRU 6.92042
58 4WKC BIG 6.93878
59 5YSI NCA 7.23684
60 3QH2 3NM 7.23982
61 5DNK SAH 7.26644
62 4WKB TDI 7.37705
63 1ODJ GMP 7.65957
64 3ROE THM 7.92453
65 4YJK URA 7.93651
66 1GPM AMP 7.95848
67 6GW4 CHO 8.3045
68 1MVQ MMA 8.47458
69 3KVY URA 8.65052
70 3BGD PM6 8.84615
71 3BGD SAH 8.84615
72 2D2F ADP 9.6
73 1U1F 183 10.1562
74 2G7C GLA GAL NAG 10.5882
75 5O0J GLC 10.7266
76 4QAR ADE 10.9453
77 1ZOS MTM 11.3043
78 2BOS GLA GAL GLC NBU 11.7647
79 4BWL MN9 12.4567
80 3ZF8 GDP 13.1488
81 3QPB URA 20.2128
82 4GLJ RHB 31.4879
83 3BL6 FMC 32.6087
84 5F7J ADE 36.3322
85 1K27 MTM 44.1696
86 2A8Y MTA 44.8148
87 1C3X 8IG 49.6241
Pocket No.: 2; Query (leader) PDB : 2A0W; Ligand: DIH; 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: 2a0w.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2A0W; Ligand: DIH; 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: 2a0w.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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