Human CTPS1 bound to UTP, AMPPNP, and glutamine
Resolution: 2.8 Å
EM Method: Single-particle
Fitted PDBs: 7mgz
Q-score: 0.55
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Uridine 5'-triphosphate (484 Da, Ligand)
- Ctp synthase 1 (66 kDa, Protein from Homo sapiens)
- Ctps1 tetramer (Complex from Homo sapiens)
- Magnesium ion (24 Da, Ligand)
- Glutamine (146 Da, Ligand)
- Phosphoaminophosphonic acid-adenylate ester (506 Da, Ligand)
Resolution: 6.2 Å
EM Method: Single-particle
Fitted PDBs: 7mh0
Q-score: 0.205
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Magnesium ion (24 Da, Ligand)
- Ctp synthase 1 (66 kDa, Protein from Homo sapiens)
- Cytidine-5'-triphosphate (483 Da, Ligand)
- Ctps1 tetramer (Complex from Homo sapiens)
Resolution: 2.8 Å
EM Method: Single-particle
Fitted PDBs: 7mh1
Q-score: 0.536
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Magnesium ion (24 Da, Ligand)
- Cytidine-5'-triphosphate (483 Da, Ligand)
- Ctp synthase 2 (65 kDa, Protein from Homo sapiens)
- Ctps2 tetramer (Complex from Homo sapiens)
Human CTPS1 bound to inhibitor R80
Resolution: 3.1 Å
EM Method: Single-particle
Fitted PDBs: 7mif
Q-score: 0.471
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Ctp synthase 1 (66 kDa, Protein from Homo sapiens)
- Uridine 5'-triphosphate (484 Da, Ligand)
- Ctps1 tetramer (Complex from Homo sapiens)
- Magnesium ion (24 Da, Ligand)
- Glutamine (146 Da, Ligand)
- N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide (486 Da, Ligand)
Human CTPS1 bound to inhibitor T35
Resolution: 2.9 Å
EM Method: Single-particle
Fitted PDBs: 7mig
Q-score: 0.538
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Ctp synthase 1 (66 kDa, Protein from Homo sapiens)
- 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-n-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide (512 Da, Ligand)
- Uridine 5'-triphosphate (484 Da, Ligand)
- Ctps1 tetramer (Complex from Homo sapiens)
- Magnesium ion (24 Da, Ligand)
- Glutamine (146 Da, Ligand)
Human CTPS2 bound to inhibitor R80
Resolution: 2.8 Å
EM Method: Single-particle
Fitted PDBs: 7mih
Q-score: 0.55
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Uridine 5'-triphosphate (484 Da, Ligand)
- Ctp synthase 2 (65 kDa, Protein from Homo sapiens)
- Glutamine (146 Da, Ligand)
- Magnesium ion (24 Da, Ligand)
- Ctps2 tetramer (Complex from Homo sapiens)
- N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide (486 Da, Ligand)
Human CTPS2 bound to inhibitor T35
Resolution: 2.7 Å
EM Method: Single-particle
Fitted PDBs: 7mii
Q-score: 0.555
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Uridine 5'-triphosphate (484 Da, Ligand)
- 2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-n-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide (512 Da, Ligand)
- Ctp synthase 2 (65 kDa, Protein from Homo sapiens)
- Glutamine (146 Da, Ligand)
- Magnesium ion (24 Da, Ligand)
- Ctps2 tetramer (Complex from Homo sapiens)
Mouse CTPS1 bound to inhibitor R80
Resolution: 2.4 Å
EM Method: Single-particle
Fitted PDBs: 7mip
Q-score: 0.602
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Uridine 5'-triphosphate (484 Da, Ligand)
- Ctp synthase 1 (66 kDa, Protein from Mus musculus)
- Mctps1 tetramer (Complex from Mus musculus)
- Magnesium ion (24 Da, Ligand)
- Glutamine (146 Da, Ligand)
- N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide (486 Da, Ligand)
Mouse CTPS2 bound to inhibitor R80
Resolution: 2.6 Å
EM Method: Single-particle
Fitted PDBs: 7miu
Q-score: 0.58
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Uridine 5'-triphosphate (484 Da, Ligand)
- Ctp synthase 2 (65 kDa, Protein from Mus musculus)
- Mctps2 tetramer (Complex from Mus musculus)
- Magnesium ion (24 Da, Ligand)
- Glutamine (146 Da, Ligand)
- N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide (486 Da, Ligand)
Mouse CTPS2-I250T bound to inhibitor R80
Resolution: 2.8 Å
EM Method: Single-particle
Fitted PDBs: 7miv
Q-score: 0.56
Lynch EM, DiMattia MA, Albanese S, van Zundert GCP, Hansen JM, Quispe JD, Kennedy MA, Verras A, Borrelli K, Toms AV, Kaila N, Kreutter KD, McElwee JJ, Kollman JM
PNAS (2021) 118 [ Pubmed: 34583994 DOI: doi:10.1073/pnas.2107968118 ]
- Uridine 5'-triphosphate (484 Da, Ligand)
- Mctps2-i250t tetramer (Complex from Mus musculus)
- Ctp synthase 2 (65 kDa, Protein from Mus musculus)
- Magnesium ion (24 Da, Ligand)
- Glutamine (146 Da, Ligand)
- N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide (486 Da, Ligand)