Cyclic GMP-AMP synthase
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 161–522 | Not recorded | ZN ZINC ION × 1 YME (2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals | Resolution 2.20 Å R-free 0.287 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 7FTL | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 4KM5 X-ray crystal structure of human cyclic GMP-AMP synthase (cGAS) Deposited 2013-05-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
Fragment：UNP residues 157-522
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；291 K；0.044M potassium chloride, 0.01M magnesium chloride, 0.025M Tris pH 7.0, 0.015M Tris pH 9.0, 6.9% PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.50 Å R-free 0.240 |
| 4LEV Structure of human cGAS Deposited 2013-06-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
Fragment：human cGAS catalytic domain, UNP residues 157-522
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；20-30% Jeffamine M-600, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.95 Å R-free 0.202 |
| 4LEV Structure of human cGAS Deposited 2013-06-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
157–522（366 aa）
Fragment：human cGAS catalytic domain, UNP residues 157-522
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；20-30% Jeffamine M-600, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.95 Å R-free 0.202 |
| 4LEV Structure of human cGAS Deposited 2013-06-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Fragment：human cGAS catalytic domain, UNP residues 157-522
Chain B
157–522（366 aa）
Fragment：human cGAS catalytic domain, UNP residues 157-522
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；20-30% Jeffamine M-600, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.95 Å R-free 0.202 |
| 4LEW Structure of human cGAS Deposited 2013-06-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
157–522（366 aa）
Fragment：Catalytic domain, UNP residues 157-522
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；15-20% PEG 3350, 0.2 M A.S., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.04 Å R-free 0.223 |
| 4LEW Structure of human cGAS Deposited 2013-06-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
Fragment：Catalytic domain, UNP residues 157-522
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；15-20% PEG 3350, 0.2 M A.S., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.04 Å R-free 0.223 |
| 4MKP Crystal structure of human cGAS apo form Deposited 2013-09-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；PEG 3350, NH4NO3, NaCl, CYMAL-7, pH 7.5, vapor diffusion, temperature 293K
|
Resolution 1.95 Å R-free 0.252 |
| 4O67 Human cyclic GMP-AMP synthase (cGAS) in complex with GAMP Deposited 2013-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-522
Chain B
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | 1SY cGAMP × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；2% Isopropanol, 0.01 M MgSO4, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.44 Å R-free 0.281 |
| 4O67 Human cyclic GMP-AMP synthase (cGAS) in complex with GAMP Deposited 2013-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | 1SY cGAMP × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；2% Isopropanol, 0.01 M MgSO4, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.44 Å R-free 0.281 |
| 4O67 Human cyclic GMP-AMP synthase (cGAS) in complex with GAMP Deposited 2013-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | 1SY cGAMP × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；2% Isopropanol, 0.01 M MgSO4, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.44 Å R-free 0.281 |
| 4O68 Structure of human cyclic GMP-AMP synthase (cGAS) Deposited 2013-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
147–522（376 aa）
Fragment：UNP residues 147-522
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.8；293 K；6% PEG 3,350, 0.1 M Hepes, pH 7.8, 0.05 M NaCl, 0.01 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.44 Å R-free 0.244 |
| 4O69 Human cyclic GMP-AMP synthase (cGAS) in complex with sulfate ion Deposited 2013-12-20 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | ZN ZINC ION × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；2 M (NH4)2SO4, 0.1 M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.25 Å R-free 0.224 |
| 5V8O Discovery of a high affinity inhibitor of cGAS Deposited 2017-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
161–522（362 aa）
Chain B
161–522（362 aa）
|
Not recorded | ZN ZINC ION × 2 8ZM 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；Protein was concentrated to 6 mg/ml, and then mixed at a 2:1 ratio with PEG 3350 (18-20% v/v), 0.2 M ammonium citrate (pH 7) in a sitting drop well at 277 K. Cryoprotectant was made using mother liquor at a final concentration of 23% PEG 3350.
|
Resolution 3.10 Å R-free 0.252 |
| 5VDO Human cyclic GMP-AMP synthase (cGAS) in complex with 2',2'-cGAMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | ZN ZINC ION × 1 1YC 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.22 Å R-free 0.258 |
| 5VDO Human cyclic GMP-AMP synthase (cGAS) in complex with 2',2'-cGAMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | ZN ZINC ION × 1 1YC 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.22 Å R-free 0.258 |
| 5VDP Human cyclic GMP-AMP synthase (cGAS) in complex with 2',3'-cGAMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 SO4 SULFATE ION × 3 1SY cGAMP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.30 Å R-free 0.243 |
| 5VDP Human cyclic GMP-AMP synthase (cGAS) in complex with 2',3'-cGAMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 SO4 SULFATE ION × 2 1SY cGAMP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.30 Å R-free 0.243 |
| 5VDQ Human cyclic GMP-AMP synthase (cGAS) in complex with 2',5'-GpAp Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | ZN ZINC ION × 1 9BG 2',5'-GpAp × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.25 Å R-free 0.265 |
| 5VDQ Human cyclic GMP-AMP synthase (cGAS) in complex with 2',5'-GpAp Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | ZN ZINC ION × 1 9BG 2',5'-GpAp × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.25 Å R-free 0.265 |
| 5VDR Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cdIMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9B7 3',3'-cdIMP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.04 Å R-free 0.254 |
| 5VDR Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cdIMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9B7 3',3'-cdIMP × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.04 Å R-free 0.254 |
| 5VDS Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cdUMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BJ 3',3'-cdUMP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.77 Å R-free 0.245 |
| 5VDS Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cdUMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BJ 3',3'-cdUMP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.77 Å R-free 0.245 |
| 5VDT Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cGAMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | ZN ZINC ION × 1 4BW 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.58 Å R-free 0.236 |
| 5VDT Human cyclic GMP-AMP synthase (cGAS) in complex with 3',3'-cGAMP Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-522
|
Not recorded | ZN ZINC ION × 1 4BW 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.58 Å R-free 0.236 |
| 5VDU Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F2 Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BS 2-(pyridin-2-yl)pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.73 Å R-free 0.252 |
| 5VDU Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F2 Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BS 2-(pyridin-2-yl)pyrimidine × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.73 Å R-free 0.252 |
| 5VDV Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F3 Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BV tetrazolo[5,1-b]quinazolin-9-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.00 Å R-free 0.257 |
| 5VDV Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F3 Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BV tetrazolo[5,1-b]quinazolin-9-ol × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 3.00 Å R-free 0.257 |
| 5VDW Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F1 Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BY [2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.71 Å R-free 0.257 |
| 5VDW Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F1 Deposited 2017-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP residues 161-521
|
Not recorded | ZN ZINC ION × 1 9BY [2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；18-20% PEG 3350, 0.2 M ammonium citrate pH 7
|
Resolution 2.71 Å R-free 0.257 |
| 6CT9 Structure of the human cGAS-DNA complex Deposited 2018-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain A
157–522（366 aa）
|
Mutation：K187N, L195R | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M HEPES-NaOH pH 7.0, 1.4 M sodium citrate
|
Resolution 2.26 Å R-free 0.228 |
| 6CTA Structure of the human cGAS-DNA complex with ATP Deposited 2018-03-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain A
157–522（366 aa）
|
Mutation：K187N, L195R | ZN ZINC ION × 1 MG MAGNESIUM ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.1 M HEPES-NaOH pH 7.0, 1.4 M sodium citrate
|
Resolution 2.78 Å R-free 0.245 |
| 6EDB Crystal structure of SRY.hcGAS-21bp dsDNA complex Deposited 2018-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M L-proline, 0.1 M HEPES, pH 7.5, 8% PEG3350 (v/v), 10 mM MgCl2
|
Resolution 3.21 Å R-free 0.302 |
| 6EDC hcGAS-16bp dsDNA complex Deposited 2018-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain A
157–522（366 aa）
|
Mutation：K299E, R300A, K301E | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M NaCl, 0.1 M HEPES, pH 7.5, and 28% PEG400 (v/v)
|
Resolution 2.71 Å R-free 0.278 |
| 6LRC Human cGAS catalytic domain bound with the inhibitor PF-06928215 Deposited 2020-01-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | KHM (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7)
|
Resolution 1.83 Å R-free 0.219 |
| 6LRE Human cGAS catalytic domain bound with compound 3 Deposited 2020-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 2 EQL 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7)
|
Resolution 2.65 Å R-free 0.268 |
| 6LRI Human cGAS catalytic domain bound with compound 17 Deposited 2020-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | EQR 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7)
|
Resolution 2.50 Å R-free 0.265 |
| 6LRJ Human cGAS catalytic domain bound with compound 23 Deposited 2020-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | EQX 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7)
|
Resolution 3.00 Å R-free 0.260 |
| 6LRK Human cGAS catalytic domain bound with compound 40 Deposited 2020-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | ER6 (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7)
|
Resolution 2.25 Å R-free 0.238 |
| 6LRL Human cGAS catalytic domain bound with compound s2 Deposited 2020-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 2 ER9 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2M AMMONIUM CITRATE (PH 7)
|
Resolution 2.65 Å R-free 0.290 |
| 6MJU human cGAS catalytic domain bound with the inhibitor G108 Deposited 2018-09-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
152–522（371 aa）
|
Not recorded | JUM 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.064 M sodium citrate 7.0, 0.1 M HEPES, pH 7.0, 10% PEG5000MME
|
Resolution 2.45 Å R-free 0.256 |
| 6MJW human cGAS catalytic domain bound with the inhibitor G150 Deposited 2018-09-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
152–522（371 aa）
|
Not recorded | ZN ZINC ION × 1 JUJ 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.064 M sodium citrate 7.0, 0.1 M HEPES, pH 7.0, 10% PEG5000MME
|
Resolution 2.40 Å R-free 0.257 |
| 6MJX human cGAS catalytic domain bound with cGAMP Deposited 2018-09-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
152–522（371 aa）
|
Not recorded | 1SY cGAMP × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；0.1M Bicine 8.5, 10% PEG6000, final PH 9.0
|
Resolution 2.60 Å R-free 0.265 |
| 6NAO Discovery of a high affinity inhibitor of cGAS Deposited 2018-12-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 KHM (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；PROTEIN WAS CONCENTRATED TO 6 MG/ML,
AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M
AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K.
CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL
CONCENTRATION OF 23% PEG 3350., VAPOR DIFFUSION, SITTING DROP
|
Resolution 3.23 Å R-free 0.253 |
| 6NAO Discovery of a high affinity inhibitor of cGAS Deposited 2018-12-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 KHM (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；PROTEIN WAS CONCENTRATED TO 6 MG/ML,
AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M
AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K.
CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL
CONCENTRATION OF 23% PEG 3350., VAPOR DIFFUSION, SITTING DROP
|
Resolution 3.23 Å R-free 0.253 |
| 6NFG CYCLIC GMP-AMP SYNTHASE in complex with compound 16 inhibitor: 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide Deposited 2018-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 KKP 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277.15 K；PROTEIN WAS CONCENTRATED TO 6 MG/ML,
AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M
AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K.
CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL
CONCENTRATION OF 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP,
TEMPERATURE 277K
|
Resolution 2.76 Å R-free 0.244 |
| 6NFG CYCLIC GMP-AMP SYNTHASE in complex with compound 16 inhibitor: 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide Deposited 2018-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 KKP 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277.15 K；PROTEIN WAS CONCENTRATED TO 6 MG/ML,
AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M
AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K.
CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL
CONCENTRATION OF 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP,
TEMPERATURE 277K
|
Resolution 2.76 Å R-free 0.244 |
| 6NFO CYCLIC GMP-AMP SYNTHASE in complex with compound 20 inhibitor: 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide Deposited 2018-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 KKM 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；PROTEIN WAS CONCENTRATED TO 6 MG/ML,
AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M
AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K.
CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL
CONCENTRATION OF 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP
|
Resolution 2.93 Å R-free 0.231 |
| 6NFO CYCLIC GMP-AMP SYNTHASE in complex with compound 20 inhibitor: 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide Deposited 2018-12-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 KKM 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；PROTEIN WAS CONCENTRATED TO 6 MG/ML,
AND THEN MIXED AT A 2:1 RATIO WITH PEG 3350 (18-20% V/V), 0.2 M
AMMONIUM CITRATE (PH 7) IN A SITTING DROP WELL AT 277 K.
CRYOPROTECTANT WAS MADE USING MOTHER LIQUOR AT A FINAL
CONCENTRATION OF 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP
|
Resolution 2.93 Å R-free 0.231 |
| 6O47 human cGAS core domain (K427E/K428E) bound with RU-521 Deposited 2019-02-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
152–522（371 aa）
|
Mutation：K427E, K428E | CIT CITRIC ACID × 2 ZN ZINC ION × 1 LLS (3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one × 1 AEV 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；0.064 M sodium citrate 7.0, 0.1 M HEPES, pH 7.0, 10% PEG5000MME
|
Resolution 2.20 Å R-free 0.221 |
| 6Y5D Structure of human cGAS (K394E) bound to the nucleosome Deposited 2020-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 18 PDB declaration: 22-meric |
Chain K
161–522（362 aa）
Chain L
161–522（362 aa）
|
Not recorded | PTD PENTANEDIAL × 9 ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.10 Å |
| 6Y5E Structure of human cGAS (K394E) bound to the nucleosome (focused refinement of cGAS-NCP subcomplex) Deposited 2020-02-25 | Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric |
Chain K
161–522（362 aa）
|
Not recorded | PTD PENTANEDIAL × 8 ZN ZINC ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.15 Å |
| 7C0M Human cGAS-nucleosome complex Deposited 2020-05-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 18 PDB declaration: 22-meric |
Chain K
151–522（372 aa）
Chain k
151–522（372 aa）
|
Not recorded | ZN ZINC ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.90 Å |
| 7CCQ Structure of the 1:1 cGAS-nucleosome complex Deposited 2020-06-17 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric |
Chain K
157–522（366 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.80 Å |
| 7CCR Structure of the 2:2 cGAS-nucleosome complex Deposited 2020-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 18 PDB declaration: 22-meric |
Chain K
157–522（366 aa）
Chain V
157–522（366 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.90 Å |
| 7FTF Crystal Structure of apo human cyclic GMP-AMP synthase Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.51 Å R-free 0.214 |
| 7FTG Crystal Structure of human cyclic GMP-AMP synthase in complex with cGAMP Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | 1SY cGAMP × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.73 Å R-free 0.230 |
| 7FTG Crystal Structure of human cyclic GMP-AMP synthase in complex with cGAMP Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
|
Not recorded | 1SY cGAMP × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.73 Å R-free 0.230 |
| 7FTH Crystal Structure of human cyclic GMP-AMP synthase in complex with cGAMP Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | 1SY cGAMP × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.55 Å R-free 0.256 |
| 7FTI Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-(4-fluorophenyl)-2-methylpyrazole-3-carboxylic acid Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | ZN ZINC ION × 1 YMI 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.00 Å R-free 0.272 |
| 7FTJ Crystal Structure of apo human cyclic GMP-AMP synthase Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | ZN ZINC ION × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.46 Å R-free 0.210 |
| 7FTK Crystal Structure of apo human cyclic GMP-AMP synthase Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.12 Å R-free 0.278 |
| 7FTK Crystal Structure of apo human cyclic GMP-AMP synthase Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.12 Å R-free 0.278 |
| 7FTM Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | YO6 [2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid × 2 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.70 Å R-free 0.232 |
| 7FTN Crystal Structure of human cyclic GMP-AMP synthase in complex with propanedioic acid Deposited 2023-02-08 | Different construct Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 MLI MALONATE ION × 1 FMT FORMIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.00 Å R-free 0.226 |
| 7FTO Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YM9 (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.40 Å R-free 0.272 |
| 7FTP Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(4-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YQ8 4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.48 Å R-free 0.277 |
| 7FTQ Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YM9 (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.08 Å R-free 0.253 |
| 7FTR Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 1 YQH (2Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.64 Å R-free 0.252 |
| 7FTS Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-hydroxybenzamide Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YPU 5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.21 Å R-free 0.281 |
| 7FTT Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-hydroxybenzamide Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YPU 5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.23 Å R-free 0.287 |
| 7FTT Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-hydroxybenzamide Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YPU 5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.23 Å R-free 0.287 |
| 7FTU Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-N-[4-(4-chlorophenyl)sulfonylphenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 1 YPD (2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.65 Å R-free 0.247 |
| 7FTV Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-(quinolin-6-ylmethyl)benzamide Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YP3 5-bromo-2-hydroxy-N-[(quinolin-6-yl)methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.88 Å R-free 0.253 |
| 7FTW Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YPL 5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.21 Å R-free 0.261 |
| 7FTX Crystal Structure of apo human cyclic GMP-AMP synthase - hexagonal form Deposited 2023-02-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | ZN ZINC ION × 1 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.83 Å R-free 0.278 |
| 7FTY Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one:2,2,2-trifluoroacetic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YQZ (8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.30 Å R-free 0.290 |
| 7FTZ Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]anilino]-1,3-thiazol-4-yl]acetic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YQQ (2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.50 Å R-free 0.272 |
| 7FTZ Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]anilino]-1,3-thiazol-4-yl]acetic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YQQ (2-{3-[(5-bromo-2-hydroxybenzamido)methyl]anilino}-1,3-thiazol-4-yl)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.50 Å R-free 0.272 |
| 7FU0 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-(trifluoromethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YTU (8S)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.97 Å R-free 0.280 |
| 7FU1 Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-2-methylpyrazole-3-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YU2 (3P)-3-{3-[(5-bromo-2-hydroxybenzamido)methyl]phenyl}-1-methyl-1H-pyrazole-5-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.07 Å R-free 0.276 |
| 7FU2 Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YM9 (5M)-5-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.30 Å R-free 0.287 |
| 7FU3 Crystal Structure of human cyclic GMP-AMP synthase in complex with 8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid Deposited 2023-02-08 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YME (2P)-8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.82 Å R-free 0.264 |
| 7FU4 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-fluoro-4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YMO (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.93 Å R-free 0.259 |
| 7FU5 Crystal Structure of human cyclic GMP-AMP synthase Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YMO (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.18 Å R-free 0.278 |
| 7FU5 Crystal Structure of human cyclic GMP-AMP synthase Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YMO (8S)-2-{[(3-fluoro[1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.18 Å R-free 0.278 |
| 7FU6 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-benzyl-6-(2-chloro-4-methylphenyl)indazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YMT (6M)-2-benzyl-6-(2-chloro-4-methylphenyl)-2H-indazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.37 Å R-free 0.263 |
| 7FU7 Crystal Structure of human cyclic GMP-AMP synthase Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YNW (6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.24 Å R-free 0.246 |
| 7FU8 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YOB (8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.72 Å R-free 0.227 |
| 7FU9 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | YOB (8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.67 Å R-free 0.258 |
| 7FUA Crystal Structure of human cyclic GMP-AMP synthase in complex with phosphate Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.44 Å R-free 0.213 |
| 7FUB Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-(pyridin-4-ylmethyl)benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YQ3 (5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid × 1 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.98 Å R-free 0.273 |
| 7FUC Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-2-(morpholin-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YQL (6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.52 Å R-free 0.291 |
| 7FUD Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YP8 (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.03 Å R-free 0.249 |
| 7FUD Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YP8 (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.03 Å R-free 0.249 |
| 7FUE Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YQC (8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.17 Å R-free 0.270 |
| 7FUF Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YP8 (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.92 Å R-free 0.245 |
| 7FUG Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YP8 (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.11 Å R-free 0.253 |
| 7FUG Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YP8 (8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 2.11 Å R-free 0.253 |
| 7FUH Crystal Structure of human cyclic GMP-AMP synthase in complex with phosphate Deposited 2023-02-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals
|
Resolution 1.94 Å R-free 0.250 |
| 7FUI Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 1 YR6 (2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.74 Å R-free 0.271 |
| 7FUJ Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 SO4 SULFATE ION × 5 YR6 (2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.79 Å R-free 0.254 |
| 7FUK Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | YQU (5M)-5-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxylic acid × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.61 Å R-free 0.236 |
| 7FUL Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-[3-(methanesulfonamido)propyl]benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YUO (5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.30 Å R-free 0.273 |
| 7FUM Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YU6 (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.06 Å R-free 0.269 |
| 7FUN Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YU6 (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid × 1 IOD IODIDE ION × 7 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.07 Å R-free 0.294 |
| 7FUO Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YUB (8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.81 Å R-free 0.259 |
| 7FUP Crystal Structure of human cyclic GMP-AMP synthase in complex with methyl 1-benzoyl-3-methyl-5-(1,2-oxazol-5-yl)pyrazole-4-carboxylate Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 PPI PROPANOIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 2.41 Å R-free 0.227 |
| 7FUQ Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-phenylbenzimidazole-4-carboxylic acid Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 YUF (5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.76 Å R-free 0.234 |
| 7FUR Crystal Structure of human cyclic GMP-AMP synthase in complex with 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone Deposited 2023-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
Fragment：UNP RESIDUES 161-522
|
Not recorded | ZN ZINC ION × 1 MG MAGNESIUM ION × 2 ATP ADENOSINE-5'-TRIPHOSPHATE × 1 JUJ 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals.
|
Resolution 1.70 Å R-free 0.238 |
| 8IME Human cGAS catalytic domain bound with baicalin Deposited 2023-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | 0XE 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CIRTATE (pH 7)
|
Resolution 2.63 Å R-free 0.276 |
| 8IMF Human cGAS catalytic domain bound with baicalein Deposited 2023-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 2 3WL 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CITRATE
|
Resolution 2.40 Å R-free 0.270 |
| 8IMG Human cGAS catalytic domain bound with C20 Deposited 2023-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 2 7XZ 2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CITRATE
|
Resolution 1.80 Å R-free 0.249 |
| 8OKX Structure of cGAS in complex with SPSB3-ELOBC Deposited 2023-03-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
156–522（367 aa）
|
Mutation：K285A R300A K428A | ZN ZINC ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4；PBS buffer
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.51 Å |
| 8OL1 cGAS-Nucleosome in complex with SPSB3-ELOBC (composite structure) Deposited 2023-03-29 | Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 12 PDB declaration: tetradecameric |
Chain K
161–522（362 aa）
|
Mutation：K285A R300A K428A | ZN ZINC ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4；PBS buffer
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 8SHZ Structure of human cGAS Deposited 2023-04-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
Fragment：catalytic domain (UNP residues 157-522)
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；0.1 M Tris, pH 8.5, 8% w/v PEG8000
|
Resolution 2.40 Å R-free 0.258 |
| 8SI0 Structure of binary complex of human cGAS and bound cGAMP Deposited 2023-04-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
Fragment：catalytic domain (UNP residues 157-522)
|
Not recorded | 1SY cGAMP × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；5 mM magnesium chloride, 0.1 M Tris-HCl, pH 8.5, 8% w/v PEG8000
|
Resolution 2.70 Å R-free 0.280 |
| 8SJ8 Structure of binary complex of human cGAS and bound ppp(2'-5')GpG Deposited 2023-04-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
Fragment：catalytic domain (UNP residues 157-522)
|
Not recorded | ZN ZINC ION × 1 OKR [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；298.15 K；5mM magnesium chloride, 0.1M Tris-HCl pH8.5, and 8% (w/v) PEG8000
|
Resolution 2.50 Å R-free 0.271 |
| 8WR8 The Crystal Structure of cGAS from Biortus Deposited 2023-10-13 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
161–522（362 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Imidazole pH8.0, 16% PEG8,000
|
Resolution 3.10 Å R-free 0.329 |
| 8WR8 The Crystal Structure of cGAS from Biortus Deposited 2023-10-13 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
161–522（362 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Imidazole pH8.0, 16% PEG8,000
|
Resolution 3.10 Å R-free 0.329 |
| 9C3G human cGAS core domain (K427E/K428E) bound to Cladophorol A Deposited 2024-05-31 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
152–522（371 aa）
Fragment：residues 152-522
|
Mutation：K427E, K428E | A1AVI cladophorol A × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.2；295.15 K；100 mM MES/Sodium Hydroxide pH 7.2,
1% PEG 20000
|
Resolution 2.75 Å R-free 0.258 |
| 9C8N Crystal Structure of human cyclic GMP-AMP synthase in complex with AMPPNP and compound 1 Deposited 2024-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
|
Mutation：K427E | A1AU3 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-methoxyethan-1-one × 1 GOL GLYCEROL × 2 MG MAGNESIUM ION × 2 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 8.0, 0.1 M Lithium Sulfate, 20% PEG 4000
|
Resolution 1.55 Å R-free 0.214 |
| 9C8T Crystal Structure of human cyclic GMP-AMP synthase in complex with AMPPNP and compound 2 Deposited 2024-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
|
Mutation：K427E | MG MAGNESIUM ION × 2 ZN ZINC ION × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 GOL GLYCEROL × 1 JUJ 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Tris pH 8.0, 0.1 M Lithium Sulfate, 20% PEG 4000
|
Resolution 1.47 Å R-free 0.212 |
| 9ELX Crystal Structure of human cyclic GMP-AMP synthase (cGAS) in complex with compound 5; 3-((2-((3-chloro-4-fluorophenyl)amino)-2-oxoethyl)carbamoyl)picolinic acid Deposited 2024-12-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
|
Not recorded | ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 A1BJH 3-{[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl}pyridine-2-carboxylic acid × 1 ZN ZINC ION × 1 MN MANGANESE (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；(5mg/ml) HcGAS catalytic domain was mixed with 17/16 bp dsDNA in a molar ratio of 1:1.25 protein:DNA in a buffer containing 20 mM Tris pH 7.5, 150 mM NaCl, 10mM MnCl2, 1mM TCEP, 5mM AMPPNP and 1mM compound. Crystals were obtained with sitting drop vapor diffusion in drops mixed 1:1 with a reservoir of 0.1M Tris pH 8.0, 0.1 M Lithium Sulfate, 20% PEG 4000 and cGAS crystal seeds. Crystals were cryo-protected using reservoir solution supplemented with 25% ethylene glycol and flash-frozen in Liquid N2.
|
Resolution 1.53 Å R-free 0.200 |
| 9J2W Human cGAS catalytic domain bound with XL-3156 Deposited 2024-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | A1EAH 2-(1~{H}-benzimidazol-2-yl)-4-[[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-pyridin-2-yl-methyl]-5-methyl-pyrazol-3-ol × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CITRATE
|
Resolution 2.20 Å R-free 0.259 |
| 9J2X Human cGAS catalytic domain bound with RU.521 Deposited 2024-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | AEV 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one × 2 LLS (3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CITRATE
|
Resolution 2.29 Å R-free 0.271 |
| 9J2Y Human cGAS catalytic domain bound with G150 Deposited 2024-08-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–522（366 aa）
Chain B
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 2 JUJ 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CITRATE
|
Resolution 2.08 Å R-free 0.244 |
| 9LIO Human cGAS catalytic domain bound with XL-3123 Deposited 2025-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
|
Not recorded | A1EKD 2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CITRATE
|
Resolution 1.92 Å R-free 0.268 |
| 9LIO Human cGAS catalytic domain bound with XL-3123 Deposited 2025-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
157–522（366 aa）
|
Not recorded | A1EKD 2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid × 1 ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；18-20% V/V PEG 3350, 0.2 M AMMONIUM CITRATE
|
Resolution 1.92 Å R-free 0.268 |
| 9MDC Crystal Structure of human cyclic GMP-AMP synthase (cGAS) in complex with compound 36; (S)-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-(2-hydroxyethoxy)pyrimidin-2-yl)methanone Deposited 2024-12-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 1 A1BJA [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；(5mg/ml) HcGAS catalytic domain was mixed with 17/16 bp dsDNA in a molar ratio of 1:1.25 protein:DNA in a buffer containing 20 mM Tris pH 7.5, 150 mM NaCl, 10mM MnCl2, 1mM TCEP, 5mM AMPPNP and 1mM compound. Crystals were obtained with sitting drop vapor diffusion in drops mixed 1:1 with a reservoir of 0.1M Tris pH 8.0, 0.1 M Lithium Sulfate, 20% PEG 4000 and cGAS crystal seeds. Crystals were cryo-protected using reservoir solution supplemented with 25% ethylene glycol and flash-frozen in Liquid N2.
|
Resolution 1.25 Å R-free 0.203 |
| 9MDD Crystal Structure of human cyclic GMP-AMP synthase (cGAS) in complex with compound 23; (S)-1-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one Deposited 2024-12-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–522（366 aa）
|
Not recorded | ZN ZINC ION × 1 A1BJD 3-{[(2S)-1-{[(5P)-3-chloro-5-(1H-imidazol-2-yl)phenyl]amino}-1-oxopropan-2-yl](methyl)carbamoyl}pyridine-2-carboxylic acid × 1 ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 MN MANGANESE (II) ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；289 K；(5mg/ml) HcGAS catalytic domain was mixed with 17/16 bp dsDNA in a molar ratio of 1:1.25 protein:DNA in a buffer containing 20 mM Tris pH 7.5, 150 mM NaCl, 10mM MnCl2, 1mM TCEP, 5mM AMPPNP and 1mM compound. Crystals were obtained with sitting drop vapor diffusion in drops mixed 1:1 with a reservoir of 0.1M Tris pH 8.0, 0.1 M Lithium Sulfate, 20% PEG 4000 and cGAS crystal seeds. Crystals were cryo-protected using reservoir solution supplemented with 25% ethylene glycol and flash-frozen in Liquid N2.
|
Resolution 1.60 Å R-free 0.220 |
106 other PDB entries and 132 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | CGAS_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–362； UniProt 161–522 |
