Receptor
PDB id Resolution Class Description Source Keywords
1VMK 2.01 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE (TM1596 THERMOTOGA MARITIMA AT 2.01 A RESOLUTION THERMOTOGA MARITIMA TM1596 PURINE NUCLEOSIDE PHOSPHORYLASE STRUCTURAL GENOMICSPROTEIN STRUCTURE INITIATIVE PSI JOINT CENTER FOR STRUCTUGENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLAS (TM1596) FROM THERMOTOGA MARITIMA AT 2.01 A RESOLUT TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GUN A:300;
B:300;
C:300;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
151.126 C5 H5 N5 O c1[nH...
MG B:266;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VMK 2.01 Å EC: 2.4.2.1 CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLASE (TM1596 THERMOTOGA MARITIMA AT 2.01 A RESOLUTION THERMOTOGA MARITIMA TM1596 PURINE NUCLEOSIDE PHOSPHORYLASE STRUCTURAL GENOMICSPROTEIN STRUCTURE INITIATIVE PSI JOINT CENTER FOR STRUCTUGENOMICS TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF PURINE NUCLEOSIDE PHOSPHORYLAS (TM1596) FROM THERMOTOGA MARITIMA AT 2.01 A RESOLUT TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1VMK - GUN C5 H5 N5 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 1VMK - GUN C5 H5 N5 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: GUN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GUN 1 1
2 DX4 0.531915 0.729167
3 8IG 0.403846 0.877551
4 B55 0.403846 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VMK; Ligand: GUN; Similar sites found: 84
This union binding pocket(no: 1) in the query (biounit: 1vmk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B7P 9UN 0.02137 0.43567 1.73913
2 3EYA FAD 0.0307 0.41714 1.80505
3 3B4Y F42 0.02516 0.40333 2.16606
4 3QXV MTX 0.005646 0.43224 2.38095
5 3QPB URA 0.00007117 0.50595 2.52708
6 2B9W FAD 0.04472 0.42304 2.52708
7 4R8L ASP 0.01478 0.40095 2.52708
8 4XMF HSM 0.004386 0.40372 2.71739
9 4PAB THG 0.01229 0.41451 2.88809
10 4ZH7 FUC GAL NAG GAL FUC 0.011 0.41195 2.88809
11 2VDF OCT 0.003628 0.4035 3.16206
12 2BO4 FLC 0.01358 0.4222 3.2491
13 5THZ SAH 0.01673 0.41748 3.2491
14 3MJE NDP 0.02669 0.41108 3.2491
15 5JJU AMP 0.0008395 0.4044 3.2491
16 4UUG PXG 0.00607 0.44776 3.31325
17 5ULJ 0WD 0.009356 0.42961 3.61011
18 4R84 CSF 0.01075 0.41673 3.61011
19 5MW8 ATP 0.03643 0.40013 3.61011
20 4I8P NAD 0.009387 0.446 3.97112
21 3MJY FMN 0.008506 0.44367 3.97112
22 3MJY IJZ 0.008506 0.44367 3.97112
23 3FJO FMN 0.02125 0.40829 3.97112
24 3EUF BAU 0.0006793 0.40738 3.97112
25 5JXZ ISC 0.02126 0.40316 3.97112
26 5JXZ ISJ 0.02407 0.4 3.97112
27 1F76 FMN 0.02286 0.41241 4.16667
28 1UA4 GLC 0.005263 0.42304 4.33213
29 1UA4 BGC 0.005263 0.42304 4.33213
30 1CT9 AMP 0.008373 0.4153 4.33213
31 4FBL SPD 0.008043 0.41337 4.33213
32 2EFJ SAH 0.02006 0.40638 4.33213
33 3VEH 0GA 0.02266 0.40182 4.33213
34 1T90 NAD 0.007342 0.44922 4.69314
35 3A16 PXO 0.007624 0.40896 4.69314
36 1M2O GNP 0.02502 0.40701 4.73684
37 3ESS 18N 0.009303 0.407 4.78261
38 3LGS ADE 0.000006497 0.44125 4.86891
39 3LGS SAH 0.000006497 0.44125 4.86891
40 4YJK URA 0.0001733 0.49166 5.05415
41 1U1F 183 0.00355 0.47713 5.05415
42 4WKB TDI 0.000004914 0.43786 5.05415
43 3Q9T FAY 0.02621 0.41631 5.05415
44 5E72 SAM 0.02281 0.40415 5.05415
45 3RAB GNP 0.02825 0.40807 5.32544
46 3ZF8 GDP 0.003345 0.43261 5.41516
47 3UDZ ADP 0.01824 0.41083 5.41516
48 3TNF GNP 0.03312 0.40627 5.41516
49 3OJF NDP 0.03566 0.41073 5.44747
50 5C8W PCG 0.01227 0.4046 5.59441
51 3OH3 UAD 0.01593 0.41757 5.77617
52 3VSE SAH 0.009006 0.4172 5.77617
53 2J9D AMP 0.01894 0.4073 5.88235
54 3BL6 FMC 0.000001548 0.62336 6.08696
55 3KVY URA 0.000173 0.48955 6.13718
56 1IYE PGU 0.01591 0.43018 6.14887
57 2I6A 5I5 0.02394 0.40212 6.4982
58 3HGM ATP 0.02266 0.40899 6.80272
59 2RCU BUJ 0.02178 0.439 6.85921
60 4CNK FAD 0.0283 0.41912 6.85921
61 1YC5 NCA 0.02525 0.40958 6.91057
62 4O8A FAD 0.04159 0.40735 7.58123
63 4QAR ADE 0.00000173 0.49775 7.94224
64 2RDE C2E 0.002675 0.44189 7.96813
65 1I1N SAH 0.03439 0.40321 8.30325
66 4HEQ FMN 0.01826 0.41117 8.90411
67 2BME GNP 0.0262 0.40647 9.13978
68 1VM6 NAD 0.03113 0.40519 9.21053
69 1MFI FHC 0.002571 0.43161 9.64912
70 1MJH ATP 0.02491 0.40325 9.87654
71 1NCQ W11 0.03246 0.40082 10.1083
72 5CLO NS8 0.001857 0.44026 10.1695
73 5AHW CMP 0.005941 0.42969 10.2041
74 3BJE URA 0.00004905 0.51274 11.1913
75 3O9L LPN 0.02108 0.4332 11.4458
76 1ZOS MTM 0.000001575 0.48427 11.9134
77 1F74 NAY 0.04248 0.4115 12.2744
78 4TXJ THM 0.0007616 0.49706 12.6354
79 4BMX ADE 0.000002055 0.61419 13.3574
80 1ODJ GMP 0.000003135 0.48686 20.8511
81 4GLJ RHB 0.000000003773 0.52249 23.8267
82 5F7J ADE 0.00000004327 0.49622 35.7401
83 2A8Y MTA 0.00000005139 0.49701 41.8519
84 1K27 MTM 0.0000001407 0.48396 43.6823
85 1C3X 8IG 0.00000002676 0.68916 50
Pocket No.: 2; Query (leader) PDB : 1VMK; Ligand: GUN; 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: 1vmk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1VMK; Ligand: GUN; 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: 1vmk.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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