3BW7
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3C0P
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7NRU
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4XKX
| Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2015-01-12 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease. Bioorg.Med.Chem.Lett., 25, 2015
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6NUL
| CLOSTRIDIUM BEIJERINCKII FLAVODOXIN MUTANT: N137A REDUCED (150K) | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | Authors: | Ludwig, M.L, Pattridge, K.A, Metzger, A.L, Dixon, M.M, Eren, M, Feng, Y, Swenson, R. | Deposit date: | 1997-01-09 | Release date: | 1997-03-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Control of oxidation-reduction potentials in flavodoxin from Clostridium beijerinckii: the role of conformation changes. Biochemistry, 36, 1997
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3NLL
| CLOSTRIDIUM BEIJERINCKII FLAVODOXIN MUTANT: G57A OXIDIZED | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | Authors: | Ludwig, M.L, Pattridge, K.A, Metzger, A.L, Dixon, M.M, Eren, M, Feng, Y, Swenson, R. | Deposit date: | 1996-12-10 | Release date: | 1997-03-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Control of oxidation-reduction potentials in flavodoxin from Clostridium beijerinckii: the role of conformation changes. Biochemistry, 36, 1997
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5JPV
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7NAI
| Crystal structure of the TIR domain from human SARM1 in complex with 3AD | Descriptor: | Sterile alpha and TIR motif-containing protein 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Shi, Y, Ve, T. | Deposit date: | 2021-06-21 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules. Mol.Cell, 82, 2022
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7NAK
| Cryo-EM structure of activated human SARM1 in complex with NMN and 1AD (TIR:1AD) | Descriptor: | NAD(+) hydrolase SARM1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Kerry, P.S, Nanson, J.D, Adams, S, Cunnea, K, Bosanac, T, Kobe, B, Hughes, R.O, Ve, T. | Deposit date: | 2021-06-21 | Release date: | 2022-03-23 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules. Mol.Cell, 82, 2022
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7NAG
| Crystal structure of the TIR domain from human SARM1 in complex with 1AD | Descriptor: | Sterile alpha and TIR motif-containing protein 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Shi, Y, Bosanac, T, Hughes, R.O, Ve, T. | Deposit date: | 2021-06-21 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules. Mol.Cell, 82, 2022
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7NAH
| Crystal structure of the TIR domain from human SARM1 in complex with 2AD | Descriptor: | Sterile alpha and TIR motif-containing protein 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Shi, Y, Ve, T. | Deposit date: | 2021-06-21 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules. Mol.Cell, 82, 2022
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7NAJ
| Crystal structure of the TIR domain from human SARM1 in complex with ara-2'F-ADPR | Descriptor: | 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-D-arabinitol, Sterile alpha and TIR motif-containing protein 1 | Authors: | Shi, Y, Ve, T. | Deposit date: | 2021-06-21 | Release date: | 2022-03-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules. Mol.Cell, 82, 2022
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7NAL
| Cryo-EM structure of activated human SARM1 in complex with NMN and 1AD (ARM and SAM domains) | Descriptor: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, NAD(+) hydrolase SARM1 | Authors: | Kerry, P.S, Nanson, J.D, Adams, S, Cunnea, K, Bosanac, T, Kobe, B, Hughes, R.O, Ve, T. | Deposit date: | 2021-06-21 | Release date: | 2022-03-23 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules. Mol.Cell, 82, 2022
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5OGP
| Metalacarborane inhibitors of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, ZINC ION, cobaltcarborane | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V. | Deposit date: | 2017-07-13 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX. J.Med.Chem., 2019
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5JQ1
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7QGM
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7QGL
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7QGO
| Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III) | Descriptor: | 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Authors: | Strater, N. | Deposit date: | 2021-12-09 | Release date: | 2022-02-16 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.206 Å) | Cite: | Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
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7QGA
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5OGN
| Metalacarborane inhibitors of Carbonic Anhydrase IX | Descriptor: | Carbonic anhydrase 2, ZINC ION, cobaltcarborane | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V. | Deposit date: | 2017-07-13 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX. J.Med.Chem., 2019
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8B1Y
| STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF A 5-AZAINDAZOLE INHIBITOR | Descriptor: | 1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | Deposit date: | 2022-09-12 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
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8B49
| STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT (m-toluoylcarbonyl group) OF A 5-AZAINDOLE INHIBITOR | Descriptor: | 1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | Deposit date: | 2022-09-20 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
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8B53
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6P8Z
| Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor | Descriptor: | 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide, CALCIUM ION, GTPase KRas, ... | Authors: | Mohr, C. | Deposit date: | 2019-06-08 | Release date: | 2019-08-28 | Last modified: | 2019-10-02 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C. Acs Med.Chem.Lett., 10, 2019
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6PGO
| Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor | Descriptor: | 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Mohr, C. | Deposit date: | 2019-06-24 | Release date: | 2019-12-25 | Last modified: | 2020-01-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of a Covalent Inhibitor of KRASG12C(AMG 510) for the Treatment of Solid Tumors. J.Med.Chem., 63, 2020
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