Receptor
PDB id Resolution Class Description Source Keywords
7BUJ 2.13 Å EC: 2.7.7.86 MCGAS BOUND WITH PPPGPG MUS MUSCULUS MCGAS DNA-BINGDING ACTIVATOR INVERTED-ORIENTATION IMMUNE
Ref.: MN2+DIRECTLY ACTIVATES CGAS AND STRUCTURAL ANALYSIS MN2+INDUCES A NONCANONICAL CATALYTIC SYNTHESIS OF 2'3'-CGAMP. CELL REP V. 32 08053 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTP 5GP A:602;
B:602;
 Valid;
Valid;
 none;
none;
 submit data
869.397 n/a P(=O)...
MN A:603;
A:604;
B:603;
B:604;
 Part of Protein;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
ZN A:601;
B:601;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7BUJ 2.13 Å EC: 2.7.7.86 MCGAS BOUND WITH PPPGPG MUS MUSCULUS MCGAS DNA-BINGDING ACTIVATOR INVERTED-ORIENTATION IMMUNE
Ref.: MN2+DIRECTLY ACTIVATES CGAS AND STRUCTURAL ANALYSIS MN2+INDUCES A NONCANONICAL CATALYTIC SYNTHESIS OF 2'3'-CGAMP. CELL REP V. 32 08053 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 7BUJ - GTP 5GP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 7BUJ - GTP 5GP n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6O47 - LLS C19 H12 Cl2 N4 O3 Cc1c(c(n(n....
2 6MJU ic50 = 0.0275 uM JUM C16 H14 Cl2 N4 O2 c1c(c2c3c(....
3 4O67 - 1SY C20 H24 N10 O13 P2 c1nc(c2c(n....
4 6MJW ic50 = 0.0102 uM JUJ C18 H16 Cl2 N4 O2 c1cc(ncc1c....
5 6LRK - ER6 C17 H17 N3 O2 c1ccc2c(c1....
6 6LRI - EQR C14 H12 N4 O5 c1ccc2c(c1....
7 6LRC ic50 = 2.08 uM KHM C20 H20 N4 O4 c1ccc(cc1)....
8 7BUJ - GTP 5GP n/a n/a
9 4JLZ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GTP 5GP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 GTP 5GP 1 1
2 PO4 PO4 A A A A PO4 0.491379 0.905405
3 GTP MG 0.482456 0.934211
4 ATP A 0.447154 0.932432
5 ATP A A A 0.447154 0.932432
6 ATP MG 0.433628 0.918919
7 ADP PO3 0.433628 0.918919
8 GDP BEF 0.411765 0.910256
9 93A 0.410714 0.811765
Similar Ligands (3D)
Ligand no: 1; Ligand: GTP 5GP; 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 : 7BUJ; Ligand: GTP 5GP; 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: 7buj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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