7PHN
| LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-17 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
|
|
7PJG
| LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-24 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
|
|
7PHJ
| LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-17 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
|
|
7PJ2
| LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria | Descriptor: | (2R,4R)-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Ryan, M.D, Pallin, T.D, Lamers, M.B.A.C, Leonard, P.M. | Deposit date: | 2021-08-23 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published
|
|
6SDJ
| Human Carbonic Anhydrase II in complex with (R)-1-aminopropan-2-ol | Descriptor: | (2~{R})-1-azanylpropan-2-ol, (4-CARBOXYPHENYL)(CHLORO)MERCURY, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-07-27 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II. Biomolecules, 10, 2020
|
|
8SS8
| Structure of AMPA receptor GluA2 complex with auxiliary subunit TARP gamma-5 bound to competitive antagonist ZK and antiepileptic drug perampanel (closed state) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile, CHOLESTEROL, ... | Authors: | Gangwar, S.P, Yen, L.Y, Yelshanskaya, M.V, Sobolevsky, A.I. | Deposit date: | 2023-05-08 | Release date: | 2023-09-06 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.81 Å) | Cite: | Modulation of GluA2-gamma 5 synaptic complex desensitization, polyamine block and antiepileptic perampanel inhibition by auxiliary subunit cornichon-2. Nat.Struct.Mol.Biol., 30, 2023
|
|
8SS7
| Structure of AMPA receptor GluA2 complex with auxiliary subunits TARP gamma-5 and cornichon-2 bound to competitive antagonist ZK, channel blocker spermidine and antiepileptic drug perampanel (closed state) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile, CHOLESTEROL, ... | Authors: | Gangwar, S.P, Yen, L.Y, Yelshanskaya, M.V, Sobolevsky, A.I. | Deposit date: | 2023-05-08 | Release date: | 2023-09-06 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (2.76 Å) | Cite: | Modulation of GluA2-gamma 5 synaptic complex desensitization, polyamine block and antiepileptic perampanel inhibition by auxiliary subunit cornichon-2. Nat.Struct.Mol.Biol., 30, 2023
|
|
8SS9
| Structure of LBD-TMD of AMPA receptor GluA2 in complex with auxiliary subunit TARP gamma-5 bound to competitive antagonist ZK and antiepileptic drug perampanel (closed state) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile, CHOLESTEROL, ... | Authors: | Gangwar, S.P, Yen, L.Y, Yelshanskaya, M.V, Sobolevsky, A.I. | Deposit date: | 2023-05-08 | Release date: | 2023-09-06 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (2.72 Å) | Cite: | Modulation of GluA2-gamma 5 synaptic complex desensitization, polyamine block and antiepileptic perampanel inhibition by auxiliary subunit cornichon-2. Nat.Struct.Mol.Biol., 30, 2023
|
|
8SS6
| Structure of AMPA receptor GluA2 complex with auxiliary subunits TARP gamma-5 and cornichon-2 bound to competitive antagonist ZK, channel blocker spermidine and antiepileptic drug perampanel (closed state) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-(6'-oxo-1'-phenyl[1',6'-dihydro[2,3'-bipyridine]]-5'-yl)benzonitrile, CHOLESTEROL, ... | Authors: | Gangwar, S.P, Yen, L.Y, Yelshanskaya, M.V, Sobolevsky, A.I. | Deposit date: | 2023-05-08 | Release date: | 2023-09-06 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (3.01 Å) | Cite: | Modulation of GluA2-gamma 5 synaptic complex desensitization, polyamine block and antiepileptic perampanel inhibition by auxiliary subunit cornichon-2. Nat.Struct.Mol.Biol., 30, 2023
|
|
8B04
| STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR | Descriptor: | 2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Masini, V. | Deposit date: | 2022-09-07 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
|
|
3N9W
| Crystal structure of 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase (IspD) in complex with 1,2-Propanediol | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, R-1,2-PROPANEDIOL, S-1,2-PROPANEDIOL | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-05-31 | Release date: | 2011-05-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
|
|
8R7G
| Crystal structure of the kinase domain of ACVR1 (ALK2) with M4K2234 | Descriptor: | 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide, Activin receptor type I | Authors: | Williams, E.P, Cros, J, Ensan, D, Smil, D, Edwards, A.M, O'Meara, J.A, Fernandez-Cid, A, Isaac, M.B, Al-awar, R, Bullock, A.N. | Deposit date: | 2023-11-24 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
|
|
7R9P
| Crystal structure of HPK1 in complex with compound 14 | Descriptor: | 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
|
|
7UX6
| Crystal structure of MfnG, an L- and D-tyrosine O-methyltransferase from the marformycin biosynthesis pathway of Streptomyces drozdowiczii, with SAH bound at 1.35 A resolution (P212121 - form I) | Descriptor: | MfnG, S-ADENOSYL-L-HOMOCYSTEINE, UNKNOWN LIGAND | Authors: | Miller, M.D, Wu, K.-L, Xu, W, Xiao, H, Philips Jr, G.N. | Deposit date: | 2022-05-05 | Release date: | 2022-10-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Expanding the eukaryotic genetic code with a biosynthesized 21st amino acid. Protein Sci., 31, 2022
|
|
7R9N
| Crystal structure of HPK1 in complex with GNE1858 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
|
|
8A1Q
| HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor STP0404 (Pirmitegravir) | Descriptor: | (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid, 1,2-ETHANEDIOL, Integrase, ... | Authors: | Singer, M.R, Pye, V.E, Cook, N.J, Cherepanov, P. | Deposit date: | 2022-06-01 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function. Mbio, 14, 2023
|
|
7U32
| MVV cleaved synaptic complex (CSC) intasome at 3.4 A resolution | Descriptor: | CALCIUM ION, DNA EV272, DNA EV273, ... | Authors: | Shan, Z, Pye, V.E, Cherepanov, P, Lyumkis, D. | Deposit date: | 2022-02-25 | Release date: | 2022-05-11 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.46 Å) | Cite: | Multivalent interactions essential for lentiviral integrase function. Nat Commun, 13, 2022
|
|
6QBU
| Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC188 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Chymotrypsin-like elastase family member 1, PHOSPHATE ION, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2018-12-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
|
|
4RZ1
| |
7PCE
| BurG (apo): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Ketol-acid reductoisomerase, PHOSPHATE ION | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
|
|
7PCN
| BurG (holo) in complex with gonyenediol (14), trigonic acid (6) and DMS: Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid, (METHYLSULFANYL)METHANE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
|
|
7PCM
| BurG (holo) in complex with (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate (13): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Ketol-acid reductoisomerase, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
|
|
7PCI
| BurG (holo) in complex with hydroxypyruvate-enol (8): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (Z)-2,3-bis(oxidanyl)prop-2-enoic acid, IMIDAZOLE, Ketol-acid reductoisomerase, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
|
|
7TYT
| Cryo-EM structure of the pancreatic ATP-sensitive potassium channel bound to ATP and repaglinide with Kir6.2-CTD in the down conformation | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Shyng, S.L, Sung, M.W, Driggers, C.M. | Deposit date: | 2022-02-14 | Release date: | 2022-08-31 | Last modified: | 2022-09-14 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Ligand-mediated Structural Dynamics of a Mammalian Pancreatic K ATP Channel. J.Mol.Biol., 434, 2022
|
|
7U1S
| Cryo-EM structure of the pancreatic ATP-sensitive potassium channel bound to ATP and repaglinide with SUR1-out conformation | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Shyng, S.L, Sung, M.W, Driggers, C.M. | Deposit date: | 2022-02-22 | Release date: | 2022-08-31 | Last modified: | 2022-09-14 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Ligand-mediated Structural Dynamics of a Mammalian Pancreatic K ATP Channel. J.Mol.Biol., 434, 2022
|
|