Receptor
PDB id Resolution Class Description Source Keywords
1C3X 2.4 Å EC: 2.-.-.- PURINE NUCLEOSIDE PHOSPHORYLASE FROM CELLULOMONAS SP. IN COM 8-IODO-GUANINE CELLULOMONAS SP. ENZYME PURINE NUCLEOSIDE PHOSPHORYLASE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE PURINE NUCLEOSIDE PHOSPHOR (PNP) FROM CELLULOMONAS SP. AND ITS IMPLICATION FOR MECHANISM OF TRIMERIC PNPS. J.MOL.BIOL. V. 294 1239 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8IG A:306;
B:305;
C:304;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
277.023 C5 H4 I N5 O c12c(...
CA B:300;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
PO4 A:303;
B:302;
C:301;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C3X 2.4 Å EC: 2.-.-.- PURINE NUCLEOSIDE PHOSPHORYLASE FROM CELLULOMONAS SP. IN COM 8-IODO-GUANINE CELLULOMONAS SP. ENZYME PURINE NUCLEOSIDE PHOSPHORYLASE TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF THE PURINE NUCLEOSIDE PHOSPHOR (PNP) FROM CELLULOMONAS SP. AND ITS IMPLICATION FOR MECHANISM OF TRIMERIC PNPS. J.MOL.BIOL. V. 294 1239 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 1C3X - 8IG C5 H4 I N5 O c12c([nH]c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 1C3X - 8IG C5 H4 I N5 O c12c([nH]c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1I80 Kd = 0.39 uM 9HX C6 H5 N3 O c1c[nH]c2c....
2 3IOM - GNG C10 H13 N5 O4 c1nc2c(n1[....
3 1G2O Ki = 28 pM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1N3I Kd = 1.3 nM DIH C12 H19 N4 O3 C1[C@@H]([....
5 1C3X - 8IG C5 H4 I N5 O c12c([nH]c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8IG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8IG 1 1
2 B55 0.541667 0.814815
3 GUN 0.403846 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C3X; Ligand: 8IG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1c3x.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1C3X; Ligand: 8IG; 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: 1c3x.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1C3X; Ligand: 8IG; Similar sites found: 119
This union binding pocket(no: 3) in the query (biounit: 1c3x.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KAO GDP 0.01543 0.40681 None
2 3QXV MTX 0.02736 0.40159 None
3 1RO7 CSF 0.006632 0.43633 1.5444
4 2J9C ATP 0.02685 0.40397 1.68067
5 2J9D ADP 0.02458 0.40173 1.68067
6 1KQP ADJ 0.04803 0.41155 1.8797
7 3OV6 MK0 0.04115 0.40652 1.8797
8 4DA6 GA2 0.00005968 0.53125 1.97628
9 4UP3 FAD 0.01836 0.43238 2.25564
10 3LXD FAD 0.01518 0.42602 2.25564
11 3UDZ ADP 0.01036 0.42446 2.25564
12 3ICS FAD 0.03866 0.40136 2.25564
13 1U1F 183 0.01054 0.44678 2.34375
14 3TA2 AKG 0.004964 0.43182 2.54237
15 5KOR GDP 0.01543 0.41435 2.63158
16 4USR FAD 0.02816 0.41264 2.63158
17 4DQ2 BTX 0.03686 0.40418 2.63158
18 2CKM AA7 0.04878 0.40025 2.63158
19 2VDF OCT 0.0006698 0.44351 2.7668
20 1JE1 GMP 0.0005332 0.50926 2.9661
21 4QAR ADE 0.00003238 0.43797 2.98507
22 5FJN BE2 0.006353 0.4608 3.00752
23 5FJN FAD 0.00572 0.4608 3.00752
24 2WPF WPF 0.02104 0.45443 3.00752
25 2RGO FAD 0.02876 0.41327 3.00752
26 5MW8 ATP 0.01873 0.41291 3.00752
27 2BO4 FLC 0.02239 0.40527 3.00752
28 2RAB NAD 0.04289 0.42232 3.38346
29 2RAB FAD 0.02672 0.42232 3.38346
30 1TDF FAD 0.02916 0.42215 3.38346
31 1TDF NAP 0.04758 0.42215 3.38346
32 1DJN FMN 0.01873 0.41461 3.38346
33 4Q4K FMN 0.03463 0.40587 3.38346
34 4OCJ NDG 0.04516 0.40401 3.38346
35 3CGD FAD 0.02334 0.44317 3.7594
36 3CGD COA 0.02334 0.44317 3.7594
37 3CGD NAD 0.02334 0.44317 3.7594
38 1UXG NAD 0.03556 0.41082 3.7594
39 4R84 CSF 0.01292 0.40435 3.7594
40 4YJK URA 0.0007972 0.44834 3.96825
41 3BJE URA 0.00001713 0.54451 4.13534
42 1IYE PGU 0.002223 0.48107 4.13534
43 3QWI CUE 0.03527 0.41896 4.13534
44 3QVP FAD 0.02878 0.41806 4.13534
45 4PKI ATP 0.0177 0.41447 4.13534
46 2OFV 242 0.03499 0.4087 4.13534
47 2Q89 6CS 0.01223 0.40722 4.28016
48 4NG2 OHN 0.03553 0.40247 4.42478
49 2BRY FAD 0.01175 0.43006 4.51128
50 1PS9 NAP 0.0153 0.42423 4.51128
51 5BUK FAD 0.03425 0.4168 4.51128
52 1PS9 FAD 0.04843 0.40922 4.51128
53 1NVU GTP 0.02404 0.40816 4.51128
54 3H8V ATP 0.01689 0.40739 4.51128
55 2VJM COA 0.02926 0.4056 4.51128
56 2OYS FMN 0.0233 0.40813 4.54545
57 1YZQ GNP 0.004837 0.44703 4.70588
58 1XHC FAD 0.002571 0.47575 4.88722
59 1V5F FAD 0.01403 0.44983 4.88722
60 3ZTV ADN 0.007303 0.42771 4.88722
61 2AQJ TRP 0.03068 0.42729 4.88722
62 2AQJ FAD 0.03141 0.42729 4.88722
63 3AD8 FAD 0.03843 0.42254 4.88722
64 5AYV KPL 0.02461 0.41972 4.88722
65 4MIG G3F 0.04286 0.4158 4.88722
66 4DP3 MMV 0.04212 0.41482 4.88722
67 1CT9 AMP 0.008288 0.4121 4.88722
68 3BM1 FMN 0.02433 0.40247 4.91803
69 4TXJ THM 0.0006855 0.50487 5.26316
70 4D04 NAP 0.03129 0.43384 5.26316
71 3U40 ADN 0.0002663 0.49967 5.3719
72 1A69 FMB 0.01064 0.4904 5.46218
73 2CDU FAD 0.008884 0.44407 5.6391
74 2GAG NAD 0.03955 0.40439 5.6391
75 3DCM SAM 0.03621 0.41964 5.72917
76 4NTC FAD 0.02227 0.42585 6.01504
77 3MJE NDP 0.02121 0.42519 6.01504
78 3CTY FAD 0.02948 0.42156 6.01504
79 1DR1 NAP 0.04303 0.4122 6.34921
80 4UUG PXG 0.002386 0.47214 6.39098
81 2DKH FAD 0.01403 0.43187 6.39098
82 2DKH 3HB 0.01785 0.43187 6.39098
83 4M1U MBG A2G 0.02349 0.40662 6.39098
84 3BL6 FMC 0.00001876 0.57112 6.52174
85 2APC UDM 0.02214 0.40721 6.72515
86 1NW4 IMH 0.00009373 0.41674 6.76692
87 1FL2 FAD 0.03201 0.4112 6.76692
88 4BMX ADE 0.00003606 0.55273 6.77291
89 1ZOS MTM 0.0000191 0.43108 7.3913
90 1MFI FHC 0.006882 0.40904 7.89474
91 1Z34 2FD 0.0001605 0.42152 8.08511
92 1VHW ADN 0.0002875 0.42089 8.3004
93 1ZK4 NAP 0.04294 0.41223 8.36653
94 4Q3F TLA 0.01236 0.40051 8.54701
95 3LGS ADE 0.00005492 0.48245 9.02256
96 2F5Z FAD 0.008018 0.45465 9.02256
97 3LGS SAH 0.00008716 0.42908 9.02256
98 3EUF BAU 0.0002864 0.40342 9.3985
99 4GLJ RHB 0.000003619 0.42454 10.1504
100 1P0F NAP 0.04425 0.40439 10.4558
101 3UOY NAP 0.01181 0.45755 10.9023
102 3IHG FAD 0.01865 0.41942 11.2782
103 1YP4 ADP 0.01067 0.41364 12.0301
104 3LAD FAD 0.04347 0.41059 12.406
105 1KBJ FMN 0.009916 0.43664 13.1579
106 5F7J ADE 0.000001575 0.43264 13.1579
107 2PZ8 APC 0.01315 0.4205 13.9098
108 4ORM FMN 0.03291 0.42708 18.4211
109 4ORM 2V6 0.03291 0.42708 18.4211
110 4ORM ORO 0.03291 0.42708 18.4211
111 5MX4 HPA 0.000003876 0.55267 18.4549
112 3QPB URA 0.000008812 0.55978 21.4286
113 1K27 MTM 0.000002714 0.42874 21.4286
114 1ODJ GMP 0.0002999 0.40344 27.6596
115 2A8Y MTA 0.000001853 0.43711 35.3383
116 5IFK HPA 0.00000003166 0.64824 37.9699
117 2P4S DIH 0.000000004822 0.57031 39.4737
118 5ETJ IM5 0.00000009065 0.50549 43.2331
119 1B8O IMH 0.000000173 0.68976 48.1203
120 1VMK GUN 0.00000002676 0.68916 50
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