Receptor
PDB id Resolution Class Description Source Keywords
6LRI 2.5 Å EC: 2.7.7.86 HUMAN CGAS CATALYTIC DOMAIN BOUND WITH COMPOUND 17 HOMO SAPIENS CGAS INHIBITOR COMPLEX STRUCTURE DNA BINDING PROTEIN
Ref.: IN SILICO SCREENING-BASED DISCOVERY OF NOVEL INHIBI HUMAN CYCLIC GMP-AMP SYNTHASE: A CROSS-VALIDATION S MOLECULAR DOCKING AND EXPERIMENTAL TESTING. J.CHEM.INF.MODEL. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:602;
B:602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
EQR B:601;
A:601;
 Valid;
Valid;
 none;
none;
 submit data
316.269 C14 H12 N4 O5 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MJW 2.41 Å EC: 2.7.7.86 HUMAN CGAS CATALYTIC DOMAIN BOUND WITH THE INHIBITOR G150 HOMO SAPIENS HUMAN CGAS DNA SENSOR INHIBITOR IMMUNE SYSTEM TRANSFERASTRANSFERASE INHIBITOR COMPLEX
Ref.: DEVELOPMENT OF HUMAN CGAS-SPECIFIC SMALL-MOLECULE I FOR REPRESSION OF DSDNA-TRIGGERED INTERFERON EXPRES NAT COMMUN V. 10 2261 2019
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 4JLZ - UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
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: EQR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EQR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EQR; Similar ligands found: 9
No: Ligand Similarity coefficient
1 O82 0.9324
2 O83 0.9282
3 LEB 0.9160
4 P83 0.9024
5 IQA 0.8944
6 2T6 0.8723
7 TQ1 0.8677
8 OAQ 0.8656
9 GRI 0.8563
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MJW; Ligand: JUJ; 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: 6mjw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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