Receptor
PDB id Resolution Class Description Source Keywords
6GO4 1.96 Å EC: 2.7.7.31 TDT CHIMERA (LOOP1 OF POL MU) - BINARY COMPLEX WITH DDCTP MUS MUSCULUS NHEJ PATHWAY DNA BRIDGING DNA POLYMERASE POLX DNA BINDING
Ref.: STRUCTURAL EVIDENCE FOR AN INTRANSBASE SELECTION ME INVOLVING LOOP1 IN POLYMERASE MU AT AN NHEJ DOUBLE-BREAK JUNCTION. J.BIOL.CHEM. V. 294 10579 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:601;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
MG A:602;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
DCT A:603;
 Valid;
 none;
 submit data
451.158 C9 H16 N3 O12 P3 C1C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GO4 1.96 Å EC: 2.7.7.31 TDT CHIMERA (LOOP1 OF POL MU) - BINARY COMPLEX WITH DDCTP MUS MUSCULUS NHEJ PATHWAY DNA BRIDGING DNA POLYMERASE POLX DNA BINDING
Ref.: STRUCTURAL EVIDENCE FOR AN INTRANSBASE SELECTION ME INVOLVING LOOP1 IN POLYMERASE MU AT AN NHEJ DOUBLE-BREAK JUNCTION. J.BIOL.CHEM. V. 294 10579 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GO4 - DCT C9 H16 N3 O12 P3 C1C[C@@H](....
2 4I2D - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4IQU - 1FQ C17 H12 F N O5 c1cc(ccc1C....
4 4I2I - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6GO4 - DCT C9 H16 N3 O12 P3 C1C[C@@H](....
2 4I2D - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4IQU - 1FQ C17 H12 F N O5 c1cc(ccc1C....
4 4I2I - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 6IPN Kd = 140 uM DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
2 6IPK Kd = 6.7 uM 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
3 6IPI Kd = 1.95 uM DCP C9 H16 N3 O13 P3 C1[C@@H]([....
4 6IPH Kd = 0.22 uM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
5 5ZLC Kd = 0.95 uM DGT C10 H16 N5 O13 P3 c1nc2c(n1[....
6 6AEC Kd = 0.71 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 6IPJ Kd = 1.62 uM TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
8 6AK5 Kd = 0.75 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
9 6IPM Kd = 206 uM DCP C9 H16 N3 O13 P3 C1[C@@H]([....
10 6AEH Kd = 1.77 uM UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
11 6AK6 Kd = 2.76 uM CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
12 6IPL Kd = 153 uM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
13 6GO4 - DCT C9 H16 N3 O12 P3 C1C[C@@H](....
14 4I2D - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
15 4IQU - 1FQ C17 H12 F N O5 c1cc(ccc1C....
16 4I2I - AP5 C20 H29 N10 O22 P5 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DCT; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 DCT 1 1
2 DOC 0.742857 0.985714
3 DCP 0.621951 0.971831
4 D3T 0.559524 0.891892
5 CTP 0.559524 0.90411
6 HF4 0.559524 0.90411
7 YYY 0.535714 0.971831
8 GTF 0.534091 0.891892
9 CDP 0.488372 0.90411
10 GCQ 0.466667 0.891892
11 DCM 0.458824 0.957747
12 DC 0.458824 0.957747
13 0KX 0.44086 0.945205
14 DCP MG 0.425532 0.916667
15 0RC 0.421053 0.881579
16 7XL 0.421053 0.88
17 DCZ 0.4125 0.821918
18 LDC 0.4125 0.821918
19 C2G 0.408163 0.866667
20 CXY 0.407767 0.855263
21 C5P 0.402299 0.890411
22 C 0.402299 0.890411
23 CAR 0.402299 0.890411
24 2TM 0.4 0.893333
Similar Ligands (3D)
Ligand no: 1; Ligand: DCT; Similar ligands found: 6
No: Ligand Similarity coefficient
1 UTP 0.9455
2 2KH 0.8956
3 DUT 0.8862
4 APC 0.8793
5 TTP 0.8752
6 ANP 0.8623
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GO4; Ligand: DCT; 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: 6go4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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