5YJK
 
 | | Human kallikrein 7 in complex with 1,4-diazepane-7-one 1-acetamide derivative | | Descriptor: | (R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide, CHLORIDE ION, Kallikrein-7 | | Authors: | Sugawara, H. | | Deposit date: | 2017-10-11 | | Release date: | 2017-12-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and structure-activity relationship study of 1,3,6-trisubstituted 1,4-diazepane-7-ones as novel human kallikrein 7 inhibitors
Bioorg. Med. Chem. Lett., 27, 2017
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4OBJ
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5USS
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8F5X
 | | Crystal structure of human eosinophil-derived neurotoxin (EDN, ribonuclease 2) in complex with 5'-adenosine monophosphate (AMP) | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE MONOPHOSPHATE, Non-secretory ribonuclease, ... | | Authors: | Tran, T.T.Q, Pham, N.T.H, Calmettes, C, Doucet, N. | | Deposit date: | 2022-11-15 | | Release date: | 2023-11-29 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Ancestral sequence reconstruction dissects structural and functional differences among eosinophil ribonucleases.
J.Biol.Chem., 300, 2024
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5UU4
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6D6H
 | | Triclinic lysozyme cryocooled to 100 K with 47% MPD as cryoprotectant | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Lysozyme C, NITRATE ION | | Authors: | Juers, D.H. | | Deposit date: | 2018-04-20 | | Release date: | 2018-09-19 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.000064 Å) | | Cite: | The impact of cryosolution thermal contraction on proteins and protein crystals: volumes, conformation and order.
Acta Crystallogr D Struct Biol, 74, 2018
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6JLR
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5UTB
 | | Met form of sperm whale myoglobin V68A/I107Y | | Descriptor: | GLYCEROL, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2017-02-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets.
Biochemistry, 57, 2018
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8ESS
 | | Myoglobin variant Mb-cIII complex | | Descriptor: | Myoglobin, SULFATE ION, [2,18-bis(2-carboxyethyl)-7,12-diethenyl-3,8,13,17-tetramethyl-21-(2-oxo-3-phenylpropyl)porphyrin-21-iumato(2-)-kappa~3~N~22~,N~23~,N~24~]iron(2+) | | Authors: | Bacik, J.P, Fasan, R, Ando, N. | | Deposit date: | 2022-10-14 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mechanistic manifold in a hemoprotein-catalyzed cyclopropanation reaction with diazoketone.
Nat Commun, 14, 2023
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8ESU
 | | Myoglobin variant Mb-imi complex | | Descriptor: | IMIDAZOLE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Bacik, J.P, Fasan, R, Ando, N. | | Deposit date: | 2022-10-14 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Mechanistic manifold in a hemoprotein-catalyzed cyclopropanation reaction with diazoketone.
Nat Commun, 14, 2023
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5UU2
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6JLI
 | | Crystal structure of CTLD7 domain of human PLA2R | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Secretory phospholipase A2 receptor | | Authors: | Yu, B, Hu, Z, Kong, D, Cheng, C, He, Y. | | Deposit date: | 2019-03-06 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.778 Å) | | Cite: | Crystal structure of the CTLD7 domain of human M-type phospholipase A2 receptor.
J.Struct.Biol., 207, 2019
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4OH2
 | | Crystal Structure of Cu/Zn Superoxide Dismutase I149T | | Descriptor: | COPPER (II) ION, Superoxide dismutase [Cu-Zn], ZINC ION | | Authors: | Crane, B.R, Merz, G.E. | | Deposit date: | 2014-01-16 | | Release date: | 2014-10-15 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.384 Å) | | Cite: | Copper-Based Pulsed Dipolar ESR Spectroscopy as a Probe of Protein Conformation Linked to Disease States.
Biophys.J., 107, 2014
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5YCJ
 | | Ancestral myoglobin aMbWb' of Basilosaurus relative (polyphyly) imidazole-ligand | | Descriptor: | Ancestral myoglobin aMbWb' of Basilosaurus relative (polyphyly), IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Isogai, Y, Imamura, H, Nakae, S, Sumi, T, Takahashi, K, Nakagawa, T, Tsuneshige, A, Shirai, T. | | Deposit date: | 2017-09-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Tracing whale myoglobin evolution by resurrecting ancient proteins.
Sci Rep, 8, 2018
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6DAA
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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6DAJ
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, GLUTAMINE, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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5UY6
 | | Crystal Structure of the Human CAMKK2B | | Descriptor: | 2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2 | | Authors: | Counago, R.M, Dewry, D, Bountra, C, Arruda, P, Edwards, A.M, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-23 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of the Human CAMKK2B
To Be Published
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5V5R
 | | Dehaloperoxidase A I9L mutant | | Descriptor: | Dehaloperoxidase A, GLYCEROL, OXYGEN MOLECULE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2017-03-15 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | How nature tunes isoenzyme activity in the multifunctional catalytic globin dehaloperoxidase from Amphitrite ornata.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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5UYU
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12 | | Descriptor: | (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M, Sickmier, E.A. | | Deposit date: | 2017-02-24 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
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5YEF
 | | Crystal structure of CTCF ZFs2-8-Hs5-1aE | | Descriptor: | DNA (27-MER), Transcriptional repressor CTCF, ZINC ION | | Authors: | Yin, M, Wang, J, Wang, M, Li, X, Wang, Y. | | Deposit date: | 2017-09-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.807 Å) | | Cite: | Molecular mechanism of directional CTCF recognition of a diverse range of genomic sites
Cell Res., 27, 2017
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5V60
 | | Phospho-ERK2 bound to AMP-PCP | | Descriptor: | GLYCEROL, MAGNESIUM ION, Mitogen-activated protein kinase 1, ... | | Authors: | Lechtenberg, B.C, Riedl, S.J. | | Deposit date: | 2017-03-15 | | Release date: | 2017-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
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4OBF
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5YF9
 | | Crystal structure of CK2a2 form-2 | | Descriptor: | Casein kinase II subunit alpha', NICOTINIC ACID, SULFATE ION | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2017-09-20 | | Release date: | 2018-05-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structures of human CK2 alpha 2 in new crystal forms arising from a subtle difference in salt concentration
Acta Crystallogr F Struct Biol Commun, 74, 2018
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5V6S
 | | Crystal structure of small molecule acrylamide 1 covalently bound to K-Ras G12C | | Descriptor: | 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | McGregor, L.M, Jenkins, M, Kerwin, C, Burke, J.E, Shokat, K.M. | | Deposit date: | 2017-03-17 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Expanding the Scope of Electrophiles Capable of Targeting K-Ras Oncogenes.
Biochemistry, 56, 2017
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6D5Y
 | | Crystal structure of ERK2 G169D mutant | | Descriptor: | Mitogen-activated protein kinase 1 | | Authors: | Yin, J, Jaiswal, B.S, Wang, W. | | Deposit date: | 2018-04-19 | | Release date: | 2019-02-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | ERK Mutations and Amplification Confer Resistance to ERK-Inhibitor Therapy.
Clin. Cancer Res., 24, 2018
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