5MYY
 
 | | Hen Egg-White Lysozyme (HEWL) cocrystallized in the presence of Cadmium sulphate | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Panneerselvam, S, Burkhardt, A, Meents, A. | | Deposit date: | 2017-01-30 | | Release date: | 2017-07-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Rapid cadmium SAD phasing at the standard wavelength (1 angstrom ).
Acta Crystallogr D Struct Biol, 73, 2017
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5MW8
 | | INOSITOL 1,3,4,5,6-PENTAKISPHOSPHATE 2-KINASE FROM M. MUSCULUS IN COMPLEX WITH ATP and IP5 | | Descriptor: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Inositol-pentakisphosphate 2-kinase, ... | | Authors: | Franco-Echevarria, E, Sanz-Aparicio, J, Gonzalez, B. | | Deposit date: | 2017-01-18 | | Release date: | 2017-05-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of mammalian inositol 1,3,4,5,6-pentakisphosphate 2-kinase reveals a new zinc-binding site and key features for protein function.
J. Biol. Chem., 292, 2017
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8DXB
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoroindole-2-carboxylic acid, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXH
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DX8
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 site | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-chloro-6-fluorophenyl)ethan-1-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXM
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site | | Descriptor: | 1,2-ETHANEDIOL, 4-BROMOPHENOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXI
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXK
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXL
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites | | Descriptor: | 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DX3
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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7SLS
 | | HIV Reverse Transcriptase with compound Pyr02 | | Descriptor: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | Authors: | Klein, D.J, Zebisch, M, Gu, M. | | Deposit date: | 2021-10-24 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.078 Å) | | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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7SLR
 | | HIV Reverse Transcriptase with compound Pyr01 | | Descriptor: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile, Reverse transcriptase/ribonuclease H | | Authors: | Klein, D.J, Zebisch, M, Gu, M. | | Deposit date: | 2021-10-24 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.179 Å) | | Cite: | Potent targeted activator of cell kill molecules eliminate cells expressing HIV-1.
Sci Transl Med, 15, 2023
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5MWL
 | | INOSITOL 1,3,4,5,6-PENTAKISPHOSPHATE 2-KINASE FROM M. MUSCULUS IN COMPLEX WITH ATP and IP5 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Inositol-pentakisphosphate 2-kinase, MAGNESIUM ION, ... | | Authors: | Franco-Echevarria, E, Sanz-Aparicio, J, Gonzalez, B. | | Deposit date: | 2017-01-18 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The crystal structure of mammalian inositol 1,3,4,5,6-pentakisphosphate 2-kinase reveals a new zinc-binding site and key features for protein function.
J. Biol. Chem., 292, 2017
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8F0F
 | | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-11-02 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.
Bioorg.Med.Chem.Lett., 83, 2023
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3NGB
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5K56
 | | Human muscle fructose-1,6-bisphosphatase in active R-state in complex with fructose-1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2 | | Authors: | Barciszewski, J, Wisniewski, J, Kolodziejczyk, R, Dzugaj, A, Jaskolski, M, Rakus, D. | | Deposit date: | 2016-05-23 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Structural studies of human muscle FBPase
To Be Published
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8SB4
 | | CryoEM structure of DH270.1-CH848.10.17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CH848.10.17 gp120, CH848.10.17 gp41, ... | | Authors: | Henderson, R, Zhou, Y, Stalls, V, Bartesaghi, B, Acharya, P. | | Deposit date: | 2023-04-02 | | Release date: | 2023-04-19 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis for breadth development in the HIV-1 V3-glycan targeting DH270 antibody clonal lineage.
Nat Commun, 14, 2023
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9C7J
 | | Crystal structure of caryolan-1-ol synthase complexed with 2-fluorofarnesyl diphosphate | | Descriptor: | (+)-caryolan-1-ol synthase, (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate, DIPHOSPHATE, ... | | Authors: | Prem Kumar, R, Black, B.Y, Oprian, D.D. | | Deposit date: | 2024-06-10 | | Release date: | 2024-11-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal Structure of Caryolan-1-ol Synthase, a Sesquiterpene Synthase Catalyzing an Initial Anti-Markovnikov Cyclization Reaction.
Biochemistry, 63, 2024
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9E0A
 | | Structure of proline utilization A complexed with 1,4-benzenedimethanol | | Descriptor: | (1,4-phenylene)dimethanol, Bifunctional protein PutA, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2024-10-17 | | Release date: | 2024-11-27 | | Last modified: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Crystallographic Fragment Screening of a Bifunctional Proline Catabolic Enzyme Reveals New Inhibitor Templates for Proline Dehydrogenase and L-Glutamate-gamma-semialdehyde Dehydrogenase.
Molecules, 29, 2024
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9E0C
 | | Structure of proline utilization A complexed with 1-benzofuran-5-ylmethanol | | Descriptor: | (1-benzofuran-5-yl)methanol, Bifunctional protein PutA, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tanner, J.J, Meeks, K.R. | | Deposit date: | 2024-10-17 | | Release date: | 2024-11-27 | | Last modified: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Crystallographic Fragment Screening of a Bifunctional Proline Catabolic Enzyme Reveals New Inhibitor Templates for Proline Dehydrogenase and L-Glutamate-gamma-semialdehyde Dehydrogenase.
Molecules, 29, 2024
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7T78
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5ESZ
 | | Crystal Structure of Broadly Neutralizing Antibody CH04, Isolated from Donor CH0219, in Complex with Scaffolded Trimeric HIV-1 Env V1V2 Domain from the Clade AE Strain A244 | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CH04 Heavy Chain, ... | | Authors: | Gorman, J, Yang, M, Kwong, P.D. | | Deposit date: | 2015-11-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (4.191 Å) | | Cite: | Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design.
Nat. Struct. Mol. Biol., 23, 2016
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5ESV
 | | Crystal Structure of Broadly Neutralizing Antibody CH03, Isolated from Donor CH0219, in Complex with Scaffolded Trimeric HIV-1 Env V1V2 Domain from the Clade C Superinfecting Strain of Donor CAP256. | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gorman, J, Yang, M, Kwong, P.D. | | Deposit date: | 2015-11-17 | | Release date: | 2015-12-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.105 Å) | | Cite: | Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design.
Nat.Struct.Mol.Biol., 23, 2016
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7SO4
 | | Crystal Structure of HIV-1 Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | | Authors: | Bertoletti, N, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Frey, K.M, Chan, A.H. | | Deposit date: | 2021-10-29 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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5NPC
 | | Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with unreacted alpha Cyclophellitol Cyclosulfate probe ME647 | | Descriptor: | (3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2017-04-16 | | Release date: | 2017-08-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
ACS Cent Sci, 3, 2017
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