Receptor
PDB id Resolution Class Description Source Keywords
4iqu 2.4 Å EC: 2.7.7.31 TDT CORE IN COMPLEX WITH INHIBITOR (2Z,5E)-6-[4-(4-FLUOROBEN PYRROL-2-YL]-2-HYDROXY-4-OXOHEXA-2,5-DIENOIC ACID MUS MUSCULUS TERMINAL TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMP
Ref.: NEW NUCLEOTIDE-COMPETITIVE NON-NUCLEOSIDE INHIBITOR TERMINAL DEOXYNUCLEOTIDYL TRANSFERASE: DISCOVERY, CHARACTERIZATION, AND CRYSTAL STRUCTURE IN COMPLEX TARGET. J.MED.CHEM. V. 56 7431 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1FQ A:602;
 Valid;
 none;
 submit data
329.279 C17 H12 F N O5 c1cc(...
NA A:601;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
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: 1FQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1FQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1FQ; Similar ligands found: 0
No: Ligand Similarity coefficient
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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