Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:2001;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
N5P A:841;
Valid;
none;
Kd = 44 uM
518.2 C13 H17 N2 O14 P3 c1cc2...
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 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....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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 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 7 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: N5P; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 N5P 1 1
2 DTP 0.456311 0.797468
3 DGT 0.439252 0.75
4 DAT 0.403846 0.797468
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RSR; Ligand: N5P; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 3rsr.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O9U ADZ 0.03019 0.42946 1.71429
2 3P3N AKG 0.00449 0.45259 1.7192
3 2F2U M77 0.01928 0.40428 1.74129
4 1C1L GAL BGC 0.03996 0.41162 2.18978
5 1SQ5 PAU 0.02453 0.40782 2.27273
6 2Z9V PXM 0.006949 0.43258 2.29592
7 2E1A MSE 0.008146 0.42469 2.66667
8 2O2C G6Q 0.009186 0.40624 2.77325
9 3CXQ GLP 0.01264 0.42572 3.26087
10 3F81 STT 0.02446 0.43441 3.27869
11 4COQ SAN 0.03605 0.40894 3.64372
12 3ZPG 5GP 0.04556 0.41972 3.66492
13 1Z44 FMN 0.006744 0.41534 4.14201
14 1WDA BAG 0.01064 0.41961 4.1791
15 3BY8 MLT 0.009661 0.44251 4.22535
16 1YOA FMN 0.01841 0.45677 4.40252
17 2Q37 3AL 0.00621 0.44009 4.41989
18 1RZM E4P 0.003893 0.46214 4.43787
19 1RZM PEP 0.02324 0.40888 4.43787
20 3DGB MUC 0.009478 0.41329 4.45026
21 4E28 9MZ 0.02696 0.41508 5.23077
22 4E28 0MZ 0.04417 0.40023 5.23077
23 2QLX RM4 0.009524 0.44282 5.55556
24 3A1I UNU 0.02105 0.40264 5.75816
25 3S9K CIT 0.03052 0.45203 5.9322
26 1V6A TRE 0.02638 0.41078 6.62651
27 3LXI CAM 0.03935 0.41244 6.65083
28 2V5E SCR 0.0063 0.47454 6.93069
29 1G8S MET 0.002123 0.46819 7.82609
30 1TUV VK3 0.01132 0.45244 7.89474
31 1SS4 GSH 0.0009084 0.53291 9.80392
32 1SS4 CIT 0.004571 0.48019 9.80392
33 2A2X NA9 0.002673 0.41933 11.7647
34 4F4S EFO 0.02417 0.4081 14.4737
35 4F8L GAL 0.003255 0.50085 16.5517
36 3SHR CMP 0.006297 0.42496 17.3913
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