Receptor
PDB id Resolution Class Description Source Keywords
2CVY 2.4 Å EC: 1.17.4.1 STRUCTURES OF YEAST RIBONUCLEOTIDE REDUCTASE I SACCHAROMYCES CEREVISIAE EUKARYOTIC RIBONUCLEOTIDE REDUCTASE DNTP REGULATION OXIDOREDUCTASE
Ref.: STRUCTURES OF EUKARYOTIC RIBONUCLEOTIDE REDUCTASE I PROVIDE INSIGHTS INTO DNTP REGULATION PROC.NATL.ACAD.SCI.USA V. 103 4022 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ALA PHE THR PHE ASN GLU ASP PHE B:3;
Valid;
none;
submit data n/a n/a n/a n/a
MG A:2001;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
TTP A:1001;
Valid;
none;
submit data
482.168 C10 H17 N2 O14 P3 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RSR 2.3 Å EC: 1.17.4.1 CRYSTAL STRUCTURE OF 5-NITP INHIBITION OF YEAST RIBONUCLEOTI REDUCTASE SACCHAROMYCES CEREVISIAE 10-STRANDED ALPHA/BETA BARREL NUCLEOTIDE REDUCTION OXIDIZEOXIDOREDUCTASE
Ref.: EVALUATING THE THERAPEUTIC POTENTIAL OF A NON-NATUR NUCLEOTIDE THAT INHIBITS HUMAN RIBONUCLEOTIDE REDUC MOL.CANCER THER. V. 11 2077 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3RSR Kd = 44 uM N5P C13 H17 N2 O14 P3 c1cc2c(ccn....
2 3K8T - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
3 2CVY - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 2CVW - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 2CVX - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
6 2EUD - GCQ C9 H13 F2 N3 O10 P2 C1=CN(C(=O....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3RSR Kd = 44 uM N5P C13 H17 N2 O14 P3 c1cc2c(ccn....
2 3K8T - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
3 2CVY - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 2CVW - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 2CVX - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
6 2EUD - GCQ C9 H13 F2 N3 O10 P2 C1=CN(C(=O....
7 2WGH - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
8 3HNC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3RSR Kd = 44 uM N5P C13 H17 N2 O14 P3 c1cc2c(ccn....
2 3K8T - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
3 2CVY - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
4 2CVW - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 2CVX - DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
6 2EUD - GCQ C9 H13 F2 N3 O10 P2 C1=CN(C(=O....
7 2WGH - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
8 3HNC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY ALA PHE THR PHE ASN GLU ASP PHE; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: TTP; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 TTP 1 1
2 TYD 0.884058 1
3 TMP 0.760563 0.985714
4 TLO 0.722892 0.945205
5 DAU 0.701149 0.932432
6 TDX 0.689655 0.945205
7 18T 0.689655 0.932432
8 TRH 0.689655 0.932432
9 3R2 0.689655 0.92
10 1JB 0.689655 0.932432
11 3YN 0.674157 0.932432
12 T3Q 0.674157 0.907895
13 DWN 0.674157 0.907895
14 T3F 0.674157 0.907895
15 0N2 0.666667 0.896104
16 T46 0.666667 0.932432
17 0FX 0.659341 0.907895
18 MMF 0.659341 0.907895
19 QDM 0.645161 0.896104
20 AKM 0.638298 0.886076
21 1YF 0.638298 0.92
22 JHZ 0.638298 0.884615
23 FNF 0.638298 0.92
24 4TG 0.631579 0.92
25 TBD 0.62963 0.958904
26 DUT 0.62963 0.957143
27 D3T 0.62963 0.971831
28 T5A 0.61165 0.841463
29 THM 0.605634 0.873239
30 LLT 0.605634 0.873239
31 ATY 0.6 0.945205
32 FUH 0.588235 0.907895
33 QUH 0.588235 0.907895
34 AZD 0.586207 0.907895
35 DT DT DT 0.571429 0.917808
36 UFP 0.56962 0.905405
37 0DN 0.567568 0.833333
38 DCP 0.55814 0.891892
39 5HU 0.54321 0.971831
40 BRU 0.54321 0.905405
41 DUD 0.542169 0.957143
42 DT DT DT DT DT 0.541667 0.945205
43 NYM 0.536585 0.958333
44 FDM 0.536585 0.918919
45 5IU 0.536585 0.905405
46 ABT 0.531915 0.884615
47 T3P 0.531646 0.943662
48 DT DT PST 0.530612 0.87013
49 THP 0.53012 0.971429
50 D4T 0.528736 0.928571
51 6U4 0.521277 0.848101
52 ATM 0.517241 0.894737
53 7SG 0.512605 0.864198
54 TQP 0.512605 0.864198
55 TXS 0.512195 0.789474
56 TPE 0.510204 0.894737
57 T5K 0.508333 0.853659
58 T4K 0.508333 0.853659
59 BVP 0.5 0.944444
60 T3S 0.5 0.789474
61 8DG 0.489583 0.829268
62 YYY 0.477273 0.891892
63 2DT 0.47561 0.957747
64 4TA 0.469565 0.807229
65 DT ME6 DT 0.468468 0.87013
66 D4D 0.449438 0.928571
67 AZZ 0.447059 0.779221
68 DU 0.447059 0.942857
69 UMP 0.447059 0.942857
70 DUP 0.430108 0.930556
71 ADS THS THS THS 0.429752 0.758621
72 UTP 0.428571 0.875
73 8DD 0.424242 0.8125
74 WMJ 0.42 0.761905
75 DDN 0.418605 0.942857
76 8GD 0.418367 0.829268
77 DGT 0.415842 0.759036
78 UC5 0.406593 0.943662
79 ID2 0.402439 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RSR; Ligand: N5P; 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: 3rsr.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RSR; Ligand: N5P; 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: 3rsr.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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