Receptor
PDB id Resolution Class Description Source Keywords
6SQZ 1.9 Å EC: 3.6.1.12 MOUSE DCTPASE IN COMPLEX WITH DCMPNPP MUS MUSCULUS DCMPNPP COMPLEX HYDROLASE
Ref.: THE FIRST STRUCTURE OF AN ACTIVE MAMMALIAN DCTPASE COMPLEXES WITH SUBSTRATE ANALOGS AND PRODUCTS. J.MOL.BIOL. V. 432 1126 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:201;
D:202;
A:202;
D:201;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
0KX D:203;
A:203;
 Valid;
Valid;
 none;
none;
 submit data
466.172 C9 H17 N4 O12 P3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SQW 1.8 Å EC: 3.6.1.12 MOUSE DCTPASE IN COMPLEX WITH 5-ME-DCMP MUS MUSCULUS 5-ME-DCMP COMPLEX HYDROLASE
Ref.: THE FIRST STRUCTURE OF AN ACTIVE MAMMALIAN DCTPASE COMPLEXES WITH SUBSTRATE ANALOGS AND PRODUCTS. J.MOL.BIOL. V. 432 1126 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SQZ - 0KX C9 H17 N4 O12 P3 C1[C@@H]([....
2 6SQW - 5CM C10 H16 N3 O7 P CC1=CN(C(=....
3 6SQY - DCM C9 H14 N3 O7 P C1[C@@H]([....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SQZ - 0KX C9 H17 N4 O12 P3 C1[C@@H]([....
2 6SQW - 5CM C10 H16 N3 O7 P CC1=CN(C(=....
3 6SQY - DCM C9 H14 N3 O7 P C1[C@@H]([....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6SQZ - 0KX C9 H17 N4 O12 P3 C1[C@@H]([....
2 6SQW - 5CM C10 H16 N3 O7 P CC1=CN(C(=....
3 6SQY - DCM C9 H14 N3 O7 P C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0KX; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 0KX 1 1
2 DCM 0.75 0.958333
3 DC 0.75 0.958333
4 YYY 0.746667 0.972222
5 DCP 0.708861 0.972222
6 DCP MG 0.638554 0.917808
7 DUP 0.614458 0.931507
8 DCZ 0.597222 0.824324
9 LDC 0.597222 0.824324
10 DUN 0.488636 0.931507
11 5CM 0.465909 0.92
12 CDP 0.444444 0.88
13 DOC 0.44186 0.931507
14 DCT 0.44086 0.945205
15 DZ4 0.438776 0.835443
16 DUD 0.433333 0.90411
17 CTP 0.430108 0.88
18 HF4 0.430108 0.88
19 CPA 0.426087 0.829268
20 GCQ 0.425532 0.868421
21 DU 0.425287 0.890411
22 UMP 0.425287 0.890411
23 C 0.425287 0.866667
24 CAR 0.425287 0.866667
25 C5P 0.425287 0.866667
26 2TM 0.421053 0.894737
27 DUT 0.414894 0.90411
28 GTF 0.412371 0.868421
29 CGP 0.411765 0.821429
30 2KH 0.404255 0.853333
31 BRU 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: 0KX; Similar ligands found: 1
No: Ligand Similarity coefficient
1 UTP 0.8668
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SQW; Ligand: 5CM; 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: 6sqw.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6SQW; Ligand: 5CM; 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: 6sqw.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6SQW; Ligand: 5CM; 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: 6sqw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6SQW; Ligand: 5CM; 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: 6sqw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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