6FGR
 
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6L2Q
 | | Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor | | Descriptor: | (2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide, 1,2-ETHANEDIOL, Threonine--tRNA ligase, ... | | Authors: | Guo, J, Chen, B, Zhou, H. | | Deposit date: | 2019-10-05 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of novel tRNA-amino acid dual-site inhibitors against threonyl-tRNA synthetase by fragment-based target hopping.
Eur.J.Med.Chem., 187, 2019
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8ZLY
 | | Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate and UDP | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Nakashima, R, Taguchi, A. | | Deposit date: | 2024-05-21 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural Basis of Nucleotide Selectivity in Pyruvate Kinase.
J.Mol.Biol., 436, 2024
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1FVY
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6RB6
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-053 | | Descriptor: | 1,2-ETHANEDIOL, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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4A8L
 | | Protein crystallization and microgravity: glucose isomerase crystals grown during the PCDF-PROTEIN mission | | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, XYLOSE ISOMERASE | | Authors: | Decanniere, K, Patino-Lopez, L.-D, Sleutel, M, Evrard, C, Van De Weerdt, C, Haumont, E, Gavira, J.A, Otalora, F, Maes, D. | | Deposit date: | 2011-11-21 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Protein Crystallization and Microgravity: Glucose Isomerase Crystals Grown During the Pcdf-Protein Mission
To be Published
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5FH6
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 10 | | Descriptor: | (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Krojer, T, Picaud, S, Fonseca, M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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4LKQ
 | | Crystal structure of PDE10A2 with fragment ZT017 | | Descriptor: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-07-08 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.
J Biomol Screen, 19, 2014
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4I1U
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6RCA
 | | X-ray structure uridine phosphorylase from Vibrio cholerae in complex with 2.2'-anhydrouridine at 1.34 A | | Descriptor: | 1,2-ETHANEDIOL, 2,2'-Anhydro-(1-beta-D-ribofuranosyl)uracil, CHLORIDE ION, ... | | Authors: | Prokofev, I.I, Eistrikh-Geller, P.A, Balaev, V.V, Gabdoulkhakov, A.G, Betzel, C, Lashkov, A.A. | | Deposit date: | 2019-04-11 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.345 Å) | | Cite: | X-Ray Structure and Molecular Dynamics Study of Uridine Phosphorylase from Vibrio cholerae in Complex with 2,2'-Anhydrouridine
Crystallography Reports, 2020
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6RCW
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-053 | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-11 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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1G8J
 | | CRYSTAL STRUCTURE ANALYSIS OF ARSENITE OXIDASE FROM ALCALIGENES FAECALIS | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ARSENITE OXIDASE, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Ellis, P.J, Conrads, T, Hille, R, Kuhn, P. | | Deposit date: | 2000-11-17 | | Release date: | 2000-12-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Crystal structure of the 100 kDa arsenite oxidase from Alcaligenes faecalis in two crystal forms at 1.64 A and 2.03 A.
Structure, 9, 2001
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4YVI
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6R3C
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9QAV
 | | Human angiotensin-1 converting enzyme N-domain in complex with enalaprilat | | Descriptor: | 1,2-ETHANEDIOL, 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gregory, K.S, Acharya, K.R. | | Deposit date: | 2025-02-28 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular basis of domain-specific angiotensin I-converting enzyme inhibition by the antihypertensive drugs enalaprilat, ramiprilat, trandolaprilat, quinaprilat and perindoprilat.
Febs J., 2025
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7XII
 | | Crystal structure of the aminopropyltransferase, SpeE from hyperthermophilic crenarchaeon, Pyrobaculum calidifontis in complex with 5'-methylthioadenosine (MTA) & aminopropylagmatine | | Descriptor: | 1-{4-[(3-aminopropyl)amino]butyl}guanidine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | Authors: | Mizohata, E, Yasuda, Y. | | Deposit date: | 2022-04-13 | | Release date: | 2022-06-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Substrate Specificity of an Aminopropyltransferase and the Biosynthesis Pathway of Polyamines in the Hyperthermophilic Crenarchaeon Pyrobaculum calidifontis.
Catalysts, 12, 2022
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1G93
 | | CRYSTAL STRUCTURE OF THE BOVINE CATALYTIC DOMAIN OF ALPHA-1,3-GALACTOSYLTRANSFERASE IN THE PRESENCE OF UDP-GALACTOSE | | Descriptor: | MANGANESE (II) ION, MERCURY (II) ION, N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE, ... | | Authors: | Gastinel, L.N, Bignon, C, Misra, A.K, Hindsgaul, O, Shaper, J.H, Joziasse, D.H. | | Deposit date: | 2000-11-22 | | Release date: | 2001-05-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Bovine alpha1,3-galactosyltransferase catalytic domain structure and its relationship with ABO histo-blood group and glycosphingolipid glycosyltransferases.
EMBO J., 20, 2001
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6BQ0
 | | Structure of human monoacylglycerol lipase bound to a covalent inhibitor | | Descriptor: | 1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione, Monoglyceride lipase | | Authors: | Pandit, J. | | Deposit date: | 2017-11-27 | | Release date: | 2018-03-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation.
J. Med. Chem., 61, 2018
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6C0D
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6QCK
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB262 | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, 2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2018-12-28 | | Release date: | 2020-01-29 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Mutational and structural studies uncover crucial amino acids determining activity and stability of 17 beta-HSD14.
J.Steroid Biochem.Mol.Biol., 189, 2019
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5HRS
 | | HIV Integrase Catalytic Domain containing F185K + A124N + T125A mutations complexed with GSK0002 | | Descriptor: | (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid, 1,2-ETHANEDIOL, CACODYLATE ION, ... | | Authors: | Nolte, R.T. | | Deposit date: | 2016-01-24 | | Release date: | 2016-12-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural Basis for Inhibitor-Induced Aggregation of HIV Integrase.
PLoS Biol., 14, 2016
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8KCP
 | | Cryo-EM structure of human gamma-secretase in complex with Crenigacestat | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Guo, X, Li, H, Kai, U, Yan, C, Lei, J, Zhou, R, Shi, Y. | | Deposit date: | 2023-08-08 | | Release date: | 2024-08-14 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of human gamma-secretase inhibition by anticancer clinical compounds.
Nat.Struct.Mol.Biol., 32, 2025
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9QAU
 | | Human angiotensin-1 converting enzyme N-domain in complex with perindoprilat | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gregory, K.S, Acharya, K.R. | | Deposit date: | 2025-02-28 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular basis of domain-specific angiotensin I-converting enzyme inhibition by the antihypertensive drugs enalaprilat, ramiprilat, trandolaprilat, quinaprilat and perindoprilat.
Febs J., 2025
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2D1B
 | | Solution RNA structure model of the HIV-1 dimerization initiation site in the kissing-loop dimer | | Descriptor: | RNA | | Authors: | Baba, S, Takahashi, K, Noguchi, S, Takaku, H, Koyanagi, Y, Yamamoto, N, Kawai, G. | | Deposit date: | 2005-08-15 | | Release date: | 2005-11-01 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution RNA structures of the HIV-1 dimerization initiation site in the kissing-loop and extended-duplex dimers.
J.Biochem.(Tokyo), 138, 2005
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8XMG
 | | Cryo-EM structure of SARS-CoV-2 Omicron HV.1 spike protein(6P), RBD-closed state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-27 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-27 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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