UniProt Q45589
Cyclic di-AMP synthase CdaA (Q45589)
Cyclic di-AMP synthase CdaA (UniProt Q45589), EC 2.7.7.85: 30 experimental structures and 1 predicted model on GenesisL1, 26 ligands bound, 71 pockets. Binding sites, druggability and experiment against prediction (TM-score) in…
- UniProt
- Q45589
- Protein
- Cyclic di-AMP synthase CdaA
- EC
- 2.7.7.85
- Experimental structures
- 30
- Predicted models
- 1
- Ligands
- 26
- Pockets
- 71 · 20 records with a druggable one
Structures
31 records of Q45589 in the MolNFT archive: 30 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 7OJS | Complex structure 2 of the Bacillus subtilis CdaA c-di-AMP cyclase domain (CdaACD) and the… | x-ray diffraction | H, I, D, E, K, L | — | 11 (best 0.77) |
| 7OJS | Complex structure 2 of the bacillus subtilis cdaa C-di-AMP cyclase domain (cdaacd) and the… | x-ray diffraction | H, I, D, E, K, L | — | — |
| 7OLH | Bacillus subtilis Complex structure 1 of diadenylate cyclase CdaA cytoplasmic domain (CdaACD) and… | x-ray diffraction | G, H, I, J, K, L | — | 10 (best 0.80) |
| 7OLH | Bacillus subtilis complex structure 1 of diadenylate cyclase cdaa cytoplasmic domain (cdaacd) and… | x-ray diffraction | G, H, I, J, K, L | — | — |
| 8OGK | Crystal structure of CdaA from Bacillus subtilis co-crystallized with DMSO | x-ray diffraction | A, B | MG | 3 (best 0.56) |
| 8OGM | Crystal structure of CdaA from Bacillus subtilis | x-ray diffraction | A, B | — | 1 (best 0.39) |
| 8OGN | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A09 | x-ray diffraction | A, B | U8O, MG | 1 (best 0.51) |
| 8OGO | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A12 | x-ray diffraction | A, B | TJ1, MG | 3 (best 0.55) |
| 8OGP | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B03 | x-ray diffraction | A, B | SYG, MG | — |
| 8OGQ | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B06 | x-ray diffraction | A, B | R8P, MG | 2 (best 0.55) |
| 8OGR | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B07 | x-ray diffraction | A, B | UIS, MG | 1 (best 0.50) |
| 8OGS | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08 | x-ray diffraction | A, B | T9S, MG | 2 (best 0.52) |
| 8OGT | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04 | x-ray diffraction | A, B | R8S, MG | 1 (best 0.50) |
| 8OGU | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C07 | x-ray diffraction | A, B | VN9, MG | 1 (best 0.34) |
| 8OGV | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C08 | x-ray diffraction | A, B | R8V, MG | 2 (best 0.42) |
| 8OGW | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 | x-ray diffraction | A, B | SY4, MG | 2 (best 0.54) |
| 8OGY | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D04 | x-ray diffraction | A, B | RQD, MG | 3 (best 0.53) |
| 8OGZ | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D06 | x-ray diffraction | A, B | VNE, MG | 3 (best 0.51) |
| 8OH0 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D08 | x-ray diffraction | A, B | VNO, MG | 2 (best 0.52) |
| 8OH1 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E04 | x-ray diffraction | A, B | VNV, MG | 2 (best 0.54) |
| 8OHB | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E08 | x-ray diffraction | A, B | UHL, MG | 3 (best 0.54) |
| 8OHC | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E12 | x-ray diffraction | A, B | SYV, MG | 2 (best 0.52) |
| 8OHE | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F03 | x-ray diffraction | A, B | RAY, MG | 3 (best 0.53) |
| 8OHF | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F04 | x-ray diffraction | A, B | RB7, MG | 1 (best 0.50) |
| 8OHG | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F09 | x-ray diffraction | A, B | UI4, MG | 1 (best 0.49) |
| 8OHH | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry G05 | x-ray diffraction | A, B | XY4, MG | 2 (best 0.56) |
| 8OHJ | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry G08 | x-ray diffraction | A, B | RDJ, MG | 2 (best 0.54) |
| 8OHK | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H01 | x-ray diffraction | A, B | VOB, MG | 3 (best 0.54) |
| 8OHL | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H09 | x-ray diffraction | A, B | VOF, MG | 2 (best 0.52) |
| 8OHO | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry H11 | x-ray diffraction | A, B | TBJ, REG, MG | 2 (best 0.54) |
| Q45589 | AlphaFold monomer V2.0 prediction for cyclic di-AMP synthase cdaa (Q45589) | predicted | A | — | — |
Ligands
- MG · Magnesium ion · in 25 records
- R8P · (1S)-1-(4-nitrophenyl)ethan-1-ol · in 1 record
- R8S · 2-hydrazinyl-4-methoxypyrimidine · in 1 record
- R8V · (3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one · in 1 record
- RAY · N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide · in 1 record
- RB7 · N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine · in 1 record
- RDJ · N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide · in 1 record
- REG · 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea · in 1 record
- RQD · methyl 4-fluoro-L-phenylalaninate · in 1 record
- SY4 · ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide · in 1 record
- SYG · 2-[(1~{S})-1-azanylpropyl]phenol · in 1 record
- SYV · 6-azanyl-3-methyl-1,3-benzoxazol-2-one · in 1 record
- T9S · ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate · in 1 record
- TBJ · N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea · in 1 record
- TJ1 · 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one · in 1 record
- U8O · [1,2]thiazolo[5,4-b]pyridin-3-amine · in 1 record
- UHL · 5-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine · in 1 record
- UI4 · 4-pyridin-2-ylphenol · in 1 record
- UIS · N-[3-(diethylamino)phenyl]ethanamide · in 1 record
- VN9 · 3,4-dihydro-1~{H}-quinolin-2-one · in 1 record
- VNE · (3-methoxyphenyl)-pyrrol-1-yl-methanone · in 1 record
- VNO · 1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea · in 1 record
- VNV · 3-phenyl-1,2-oxazol-5-amine · in 1 record
- VOB · ~{N},~{N}-diethyl-2-(4-nitrophenoxy)ethanamine · in 1 record
- VOF · (2~{R})-2-fluoranyl-2-(4-fluoranyl-1,2,4$l^{4}-triazacyclopenta-2,4-dien-1-yl)-1-phenyl-ethanone · in 1 record
- XY4 · N-phenyl-N'-propan-2-ylurea · in 1 record
Experiment against prediction
- 8OHK chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.48 Å
- 8OHO chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.48 Å
- 8OGK chain B against the predicted model Q45589: TM-score 0.99, RMSD 0.53 Å
- 8OGR chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.56 Å
- 8OHF chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.56 Å
- 8OGN chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.56 Å
- 8OHH chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.56 Å
- 8OHG chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.57 Å
- 8OGO chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.56 Å
- 8OGS chain A against the predicted model Q45589: TM-score 0.99, RMSD 0.56 Å
Elsewhere
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