Receptor
PDB id Resolution Class Description Source Keywords
1S3F 2.2 Å EC: 2.4.2.6 PURINE 2'-DEOXYRIBOSYLTRANSFERASE + SELENOINOSINE LACTOBACILLUS HELVETICUS SELENOINOSINE COMPLEX TRANSFERASE
Ref.: STRUCTURES OF PURINE 2'-DEOXYRIBOSYLTRANSFERASE, SU COMPLEXES, AND THE RIBOSYLATED ENZYME INTERMEDIATE RESOLUTION. BIOCHEMISTRY V. 43 2384 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SNI A:745;
B:746;
C:747;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
331.187 C10 H12 N4 O4 Se c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S2D 2.1 Å EC: 2.4.2.6 PURINE 2'-DEOXYRIBOSYL COMPLEX WITH ARABINOSIDE: RIBOSYLATED INTERMEDIATE (ARAA) LACTOBACILLUS HELVETICUS RIBOSYLATE INTERMEDIATE PTD ARAA TRANSFERASE
Ref.: STRUCTURES OF PURINE 2'-DEOXYRIBOSYLTRANSFERASE, SU COMPLEXES, AND THE RIBOSYLATED ENZYME INTERMEDIATE RESOLUTION. BIOCHEMISTRY V. 43 2384 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1S2D - ADE C5 H5 N5 c1[nH]c2c(....
2 1S2I - BP1 C5 H3 Br N4 c1[nH]c2c(....
3 1S2G - 3D1 C10 H13 N5 O3 c1nc(c2c(n....
4 1S3F - SNI C10 H12 N4 O4 Se c1nc2c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1S2D - ADE C5 H5 N5 c1[nH]c2c(....
2 1S2I - BP1 C5 H3 Br N4 c1[nH]c2c(....
3 1S2G - 3D1 C10 H13 N5 O3 c1nc(c2c(n....
4 1S3F - SNI C10 H12 N4 O4 Se c1nc2c(n1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1S2D - ADE C5 H5 N5 c1[nH]c2c(....
2 1S2I - BP1 C5 H3 Br N4 c1[nH]c2c(....
3 1S2G - 3D1 C10 H13 N5 O3 c1nc(c2c(n....
4 1S3F - SNI C10 H12 N4 O4 Se c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SNI; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 SNI 1 1
2 NOS 0.646154 0.953846
3 IMP 0.475 0.8
4 GMP 0.453333 0.898551
5 CFE 0.453333 0.895522
6 IDP 0.447059 0.813333
7 R7I 0.411111 0.813333
8 R5I 0.411111 0.813333
9 13A 0.402597 0.731707
10 SIB 0.402174 0.797297
Similar Ligands (3D)
Ligand no: 1; Ligand: SNI; Similar ligands found: 113
No: Ligand Similarity coefficient
1 3D1 0.9658
2 FMB 0.9647
3 9DI 0.9639
4 FMC 0.9633
5 IMH 0.9613
6 UA2 0.9589
7 DBM 0.9570
8 XYA 0.9541
9 MTA 0.9489
10 ADN 0.9487
11 MTH 0.9470
12 3AD 0.9451
13 FTU 0.9448
14 MTP 0.9443
15 IMG 0.9433
16 MDR 0.9414
17 5AD 0.9413
18 5ID 0.9380
19 MTM 0.9355
20 MTI 0.9355
21 AD3 0.9335
22 26A 0.9310
23 TBN 0.9294
24 GNG 0.9242
25 CL9 0.9232
26 GA2 0.9185
27 URI 0.9154
28 EKH 0.9121
29 CC5 0.9098
30 BXZ 0.9084
31 Z57 0.9070
32 38B 0.9050
33 Z16 0.9039
34 CDY 0.9023
35 5V7 0.8995
36 TO1 0.8981
37 LL1 0.8979
38 PZ8 0.8975
39 KF5 0.8970
40 1FL 0.8963
41 CTN 0.8960
42 NEC 0.8945
43 3L1 0.8932
44 Z15 0.8931
45 Q2S 0.8908
46 9FN 0.8895
47 MBY 0.8892
48 JMQ 0.8878
49 B5A 0.8874
50 TRP 0.8866
51 AGV 0.8859
52 HBI 0.8857
53 NEO 0.8849
54 TLF 0.8848
55 GPK 0.8847
56 DUR 0.8817
57 DK4 0.8815
58 AC2 0.8805
59 BIO 0.8786
60 92O 0.8784
61 EXG 0.8771
62 0QV 0.8768
63 KL2 0.8763
64 JF8 0.8754
65 CQW 0.8754
66 DIH 0.8751
67 9FH 0.8746
68 GAL FUC 0.8743
69 NQ7 0.8741
70 BC3 0.8739
71 6HO 0.8734
72 MEX 0.8730
73 AWE 0.8706
74 BGC GAL 0.8705
75 H7S 0.8692
76 GPQ 0.8691
77 XYS XYP 0.8679
78 AMP 0.8676
79 IMK 0.8675
80 WV7 0.8674
81 17C 0.8673
82 RE4 0.8670
83 BGC BGC 0.8666
84 SGC BGC 0.8662
85 GFE 0.8660
86 AYS 0.8660
87 DBS 0.8654
88 IM5 0.8648
89 Z17 0.8639
90 DIF 0.8638
91 LWS 0.8638
92 27M 0.8634
93 FLF 0.8628
94 JMS 0.8614
95 ZEZ 0.8612
96 3AK 0.8611
97 LZK 0.8610
98 DGO MAN 0.8593
99 XYP XYP 0.8588
100 G30 0.8588
101 DKX 0.8583
102 2UD 0.8581
103 3CA 0.8578
104 BZQ 0.8574
105 RVE 0.8567
106 VCE 0.8560
107 DA 0.8560
108 NYJ 0.8559
109 7D1 MAN 0.8558
110 3VW 0.8554
111 RVD 0.8549
112 N1Y 0.8543
113 EQU 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1S2D; Ligand: ADE; 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: 1s2d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1S2D; Ligand: ADE; 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: 1s2d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1S2D; Ligand: ADE; 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: 1s2d.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1S2D; Ligand: ADE; 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: 1s2d.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1S2D; Ligand: ADE; 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: 1s2d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1S2D; Ligand: ADE; 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: 1s2d.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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