Receptor
PDB id Resolution Class Description Source Keywords
5IFK 1.97 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE KLUYVEROMYCES LACTIS (STRAIN ATCC 85852359 / DSM 70799 / NBRC 1267 / NRRL Y-1140 / WM37) PURINE NUCLEOSIDE PHOSPHORYLASE HYPOXANTHINE NP-I FAMILY KLUYVEROMYCES LACTIS TRANSFERASE
Ref.: FUNCTIONAL AND STRUCTURAL CHARACTERIZATION OF PURIN NUCLEOSIDE PHOSPHORYLASE FROM KLUYVEROMYCES LACTIS POTENTIAL APPLICATIONS IN REDUCING PURINE CONTENT I PLOS ONE V. 11 64279 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HPA C:401;
B:401;
A:401;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
136.111 C5 H4 N4 O c1[nH...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IFK 1.97 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE KLUYVEROMYCES LACTIS (STRAIN ATCC 85852359 / DSM 70799 / NBRC 1267 / NRRL Y-1140 / WM37) PURINE NUCLEOSIDE PHOSPHORYLASE HYPOXANTHINE NP-I FAMILY KLUYVEROMYCES LACTIS TRANSFERASE
Ref.: FUNCTIONAL AND STRUCTURAL CHARACTERIZATION OF PURIN NUCLEOSIDE PHOSPHORYLASE FROM KLUYVEROMYCES LACTIS POTENTIAL APPLICATIONS IN REDUCING PURINE CONTENT I PLOS ONE V. 11 64279 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5IFK - HPA C5 H4 N4 O c1[nH]c2c(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5IFK - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (41)
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 H19 N4 O3 C1[C@@H]([....
3 1RR6 - IMH C11 H14 N4 O4 c1c(c2c([n....
4 2A0X Ki = 950 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 H19 N4 O3 C1[C@@H]([....
9 1RSZ - DIH C12 H19 N4 O3 C1[C@@H]([....
10 2A0W Ki = 270 pM DIH C12 H19 N4 O3 C1[C@@H]([....
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 4EAR - IM5 C12 H17 N5 O3 c1c(c2c([n....
30 5ETJ Kd = 66 pM IM5 C12 H17 N5 O3 c1c(c2c([n....
31 4EB8 - IM5 C12 H17 N5 O3 c1c(c2c([n....
32 2P4S Kd = 0.42 nM DIH C12 H19 N4 O3 C1[C@@H]([....
33 3FB1 - R1P C5 H11 O8 P C([C@@H]1[....
34 3E9R - ADE C5 H5 N5 c1[nH]c2c(....
35 3E0Q - JFD C4 H4 Br N3 O2 C1(=C(NC(=....
36 3FNQ - HPA C5 H4 N4 O c1[nH]c2c(....
37 3FAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
38 3IEX - GMP C10 H13 N5 O5 c1nc2c(n1[....
39 3DJF ic50 = 0.8 uM BC3 C12 H11 N5 O c1cc(cnc1)....
40 3F8W - ADN C10 H13 N5 O4 c1nc(c2c(n....
41 1VMK - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HPA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HPA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IFK; Ligand: HPA; Similar sites found: 110
This union binding pocket(no: 1) in the query (biounit: 5ifk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UDS ATP 0.00199 0.40411 1.3986
2 3OIX FMN 0.01793 0.41571 1.60256
3 2C78 PUL 0.003561 0.48648 1.92308
4 3VZ3 NAP 0.01493 0.43096 1.92308
5 3VZ3 SSN 0.02262 0.4256 1.92308
6 3MJY FMN 0.03274 0.40987 1.92308
7 3MJY IJZ 0.03274 0.40987 1.92308
8 3LXK MI1 0.02896 0.40685 1.92308
9 5X1M DHB 0.04279 0.40558 1.92308
10 5X1M THG 0.04956 0.40293 1.92308
11 5BV6 35G 0.005232 0.44004 1.97368
12 5JJU AMP 0.0008654 0.47262 2.24359
13 3EFV NAD 0.004233 0.46038 2.24359
14 5U3F 7TS 0.004044 0.44915 2.24359
15 1GQG DCD 0.02565 0.40105 2.24359
16 4L2I FAD 0.01463 0.43184 2.28137
17 4L2I NAD 0.02045 0.43184 2.28137
18 4I8P NAD 0.008197 0.44922 2.5
19 4CE5 PDG 0.005655 0.45008 2.5641
20 4B0T ADP 0.03126 0.4084 2.5641
21 3HQP OXL 0.006912 0.40822 2.5641
22 1LLU NAD 0.04726 0.40734 2.5641
23 1Q19 APC 0.003079 0.45111 2.88462
24 5KF6 NAD 0.01612 0.42997 2.88462
25 1PHP ADP 0.022 0.41251 2.88462
26 3EUF BAU 0.0001159 0.51595 3.04878
27 1EFV AMP 0.03197 0.42838 3.13725
28 1EFV FAD 0.03197 0.42838 3.13725
29 4UUG PXG 0.004795 0.45294 3.20513
30 3UDZ ADP 0.01546 0.41447 3.20513
31 1ZGA SAH 0.04403 0.40591 3.20513
32 2IV3 UDP 0.02862 0.40128 3.20513
33 4M2K PLP 0.04841 0.40109 3.20513
34 2J9D AMP 0.007705 0.42514 3.36134
35 3ZEU ADP 0.01749 0.41446 3.4632
36 2YNE YNE 0.03699 0.43439 3.52564
37 2YNE NHW 0.03699 0.43439 3.52564
38 3JZ4 NAP 0.01102 0.43411 3.52564
39 5ECP MET 0.02251 0.42781 3.52564
40 5ECP JAA 0.02251 0.42781 3.52564
41 5ECP ATP 0.02337 0.42781 3.52564
42 3MKH FAD 0.0429 0.40757 3.52564
43 4BR5 ANP 0.03933 0.40732 3.52564
44 1VPE ANP 0.03368 0.40006 3.52564
45 4YJK URA 0.0001424 0.47557 3.57143
46 4TXJ THM 0.0002315 0.52586 3.71622
47 1XK9 P34 0.01904 0.41091 3.72093
48 1T90 NAD 0.007119 0.44956 3.84615
49 1O9J NAD 0.006788 0.448 3.84615
50 2WOX NDP 0.0142 0.43737 3.84615
51 1YFS ALA 0.004386 0.42397 3.84615
52 4GYW UDP 0.04717 0.4016 3.84615
53 5BNW 12V 0.04885 0.40137 3.84615
54 5D2H AKG 0.02595 0.40084 3.88693
55 1Z45 NAD 0.01488 0.45436 4.16667
56 5F7N NAG GAL FUC FUC A2G 0.02899 0.40525 4.16667
57 5JXZ ISC 0.01841 0.4043 4.16667
58 5EOU ATP 0.02448 0.40332 4.16667
59 3OH3 UAD 0.0348 0.40174 4.16667
60 2E0N SAH 0.02294 0.40225 4.2471
61 3EYA TDP 0.001534 0.47882 4.48718
62 2XIQ MLC 0.00645 0.44827 4.80769
63 5AYV KPL 0.01374 0.43486 4.85437
64 1N07 ADP 0.02832 0.40054 4.90798
65 3WIS FMN 0.02542 0.40707 5.02513
66 4NJS G08 0.03289 0.41079 5.05051
67 1KQF MGD 0.004675 0.45909 5.12821
68 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.00304 0.43369 5.12821
69 4Z9D NAD 0.01373 0.42098 5.14286
70 3P0F BAU 0.01827 0.42906 5.38721
71 5THZ SAH 0.0206 0.41286 5.44872
72 1ODJ GMP 0.0000008018 0.50085 5.53191
73 1ZOS MTM 0.0000007338 0.49228 5.65217
74 2XXP DSL 0.0463 0.42397 5.76923
75 4BMX ADE 0.000002604 0.61033 5.9761
76 2RDE C2E 0.005551 0.42677 5.9761
77 2R75 01G 0.02069 0.41698 6.41026
78 3KJD 78P 0.03649 0.40183 6.41026
79 1UA4 GLC 0.01819 0.40025 6.73077
80 1UA4 BGC 0.01819 0.40025 6.73077
81 3BJE URA 0.00002185 0.53052 7.05128
82 1D4D FAD 0.01834 0.43367 7.37179
83 4MSG 2C6 0.02076 0.42672 7.37327
84 1RM6 PCD 0.0482 0.40756 7.45342
85 5C8W PCG 0.007978 0.41368 7.69231
86 3KVY URA 0.00004264 0.52101 7.76699
87 3A16 PXO 0.002146 0.44729 8.01282
88 5IXJ THR 0.04292 0.40105 8.01282
89 3BL6 FMC 0.0007312 0.51716 8.26087
90 1CT9 AMP 0.004039 0.43046 8.65385
91 1CT9 GLN 0.008873 0.41159 8.65385
92 5C5H 4YB 0.03197 0.40661 8.65385
93 1U1F 183 0.001557 0.49722 8.97436
94 5EYP GDP 0.02769 0.40998 9.61539
95 3LGS SAH 0.0000004976 0.65452 10.1124
96 3LGS ADE 0.0000004976 0.65452 10.1124
97 4WKB TDI 0.000002439 0.61825 10.5769
98 3RHJ NAP 0.005944 0.46037 11.2179
99 4QAR ADE 0.0000004797 0.63789 11.4428
100 2QV6 GTP 0.02718 0.4043 11.5672
101 5ITZ GTP 0.03022 0.40724 11.811
102 2C6Q IMP 0.02908 0.4068 12.8205
103 5T2Z 017 0.02533 0.41326 13.1313
104 5UKL SIX 0.03508 0.40379 17.7419
105 3QPB URA 0.00008923 0.50231 21.9858
106 5F7J ADE 0.00000006351 0.49074 28.2051
107 5CLO NS8 0.003424 0.42612 30.5085
108 4GLJ RHB 0.01976 0.45339 33.67
109 1C3X 8IG 0.00000003166 0.64824 37.9699
110 2A8Y MTA 0.00000002784 0.72187 41.1111
Pocket No.: 2; Query (leader) PDB : 5IFK; Ligand: HPA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ifk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5IFK; Ligand: HPA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5ifk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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