9BXF
 
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH HZ-IV-236 | | Descriptor: | (3S)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Niu, L, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2024-05-22 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 15, 2024
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8BOE
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8BJX
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9RCQ
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9BXD
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH HZ-IV-188 | | Descriptor: | (3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Niu, L, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2024-05-22 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 15, 2024
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9BXW
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH DL-III-115 | | Descriptor: | (3S,5R)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tolbert, W.D, Niu, L, Pazgier, M. | | Deposit date: | 2024-05-23 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 15, 2024
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9BXB
 | | CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH DL-III-14 | | Descriptor: | (3S)-1-(N-carbamimidoylglycyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Niu, L, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2024-05-22 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Optimization of a Piperidine CD4-Mimetic Scaffold Sensitizing HIV-1 Infected Cells to Antibody-Dependent Cellular Cytotoxicity.
Acs Med.Chem.Lett., 15, 2024
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5MEL
 | | Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with Glc-alpha-1,3-(3R,4R,5R)-5-(hydroxymethyl)cyclohex-1,2-ene-3,4-diol | | Descriptor: | (1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Petricevic, M, Sobala, L.F, Fernandes, P.Z, Raich, L, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2016-11-15 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase.
J. Am. Chem. Soc., 139, 2017
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9EYU
 | | Human PRMT5 in complex with AZ compound 1 | | Descriptor: | (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | | Authors: | Debreczeni, J. | | Deposit date: | 2024-04-09 | | Release date: | 2024-08-14 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity.
J.Med.Chem., 67, 2024
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9NPN
 | | Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E465A Mutant) from the GH2 family in the space group P1 at 3.1 A | | Descriptor: | 1,2-ETHANEDIOL, Glycoside hydrolase family 2, PHOSPHATE ION | | Authors: | Martins, M.P, Spadeto, J.P.M, Miyamoto, R.Y, Morais, M.A.B, Murakami, M.T. | | Deposit date: | 2025-03-11 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E465A Mutant) from the GH2 family in the space group P1 at 3.1 A
To Be Published
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6P8N
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9EEE
 | | Room-temperature X-ray structure of HIV-1 protease in complex with GRL-10624A inhibitor | | Descriptor: | (3S,3aS,4S,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Kovalevsky, A, Gerlits, O, Ghosh, A. | | Deposit date: | 2024-11-19 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Potent HIV‐1 protease inhibitors containing oxabicyclo octanol-derived P2-ligands: Design, synthesis, and X‐ray structural studies of inhibitor-HIV-1 protease complexes.
Bioorg.Med.Chem.Lett., 120, 2025
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9EEG
 | | Room-temperature X-ray structure of HIV-1 protease in complex with GRL-11124A inhibitor | | Descriptor: | (3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | Authors: | Kovalevsky, A, Gerlits, O, Ghosh, A. | | Deposit date: | 2024-11-19 | | Release date: | 2025-02-05 | | Last modified: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Potent HIV‐1 protease inhibitors containing oxabicyclo octanol-derived P2-ligands: Design, synthesis, and X‐ray structural studies of inhibitor-HIV-1 protease complexes.
Bioorg.Med.Chem.Lett., 120, 2025
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6RQX
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5KZQ
 | | Metabotropic Glutamate Receptor in complex with antagonist (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid | | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{R},6~{R})-2-azanyl-3-[[3,4-bis(fluoranyl)phenyl]sulfanylmethyl]-4-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Metabotropic glutamate receptor 2 | | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | | Deposit date: | 2016-07-25 | | Release date: | 2016-12-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity.
J. Med. Chem., 59, 2016
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8DKG
 | | Structure of PYCR1 Thr171Met variant complexed with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial, ... | | Authors: | Meeks, K.R, Tanner, J.J. | | Deposit date: | 2022-07-05 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Functional Impact of a Cancer-Related Variant in Human Delta 1 -Pyrroline-5-Carboxylate Reductase 1.
Acs Omega, 8, 2023
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3N8V
 | | Crystal Structure of Unoccupied Cyclooxygenase-1 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Sidhu, R.S. | | Deposit date: | 2010-05-28 | | Release date: | 2010-07-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Comparison of Cyclooxygenase-1 Crystal Structures: Cross-Talk between Monomers Comprising Cyclooxygenase-1 Homodimers
Biochemistry, 49, 2010
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5I9Q
 | | Crystal structure of 3BNC55 Fab in complex with 426c.TM4deltaV1-3 gp120 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3BNC55 Fab heavy chain, ... | | Authors: | Scharf, L, Chen, C, Bjorkman, P.J. | | Deposit date: | 2016-02-20 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for germline antibody recognition of HIV-1 immunogens.
Elife, 5, 2016
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9C6V
 | | Crystal Structure of a single chain trimer composed of HLA-B*39:06 Y84C variant, beta-2microglobulin, and NRVMLPKAA peptide from NLRP2 (1 molecule/asymmetric unit) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Sharma, R, Amdare, N.P, Celikgil, A, Garforth, S.J, DiLorenzo, T.P, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical analysis of highly similar HLA-B allotypes differentially associated with type 1 diabetes.
J.Biol.Chem., 300, 2024
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8ING
 | | Structure of the ternary complex of lactoperoxidase with substrate nitric oxide (NO) and product nitrite ion (NO2) at 1.98 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ahmad, M.I, Viswanathan, V, Kumar, M, Singh, R.P, Singh, A.K, Sinha, M, Kaur, P, Sharma, P, Sharma, S, Singh, T.P. | | Deposit date: | 2023-03-09 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure of the ternary complex of lactoperoxidase with substrate nitric oxide (NO) and product nitrite ion (NO2) at 1.98 A resolution
To be published
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7STZ
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5I3U
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8E8V
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7S04
 | | 1-deoxy-D-xylulose 5-phosphate reductoisomerase (IspC) from Acinetobacter baumannii in complex with FR900098, NADPH, and a magnesium ion | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[ethanoyl(hydroxy)amino]propylphosphonic acid, MAGNESIUM ION, ... | | Authors: | Noble, S.M, Ball, H.S, Couch, R.D. | | Deposit date: | 2021-08-28 | | Release date: | 2021-11-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Characterization and Inhibition of 1-Deoxy-d-Xylulose 5-Phosphate Reductoisomerase: A Promising Drug Target in Acinetobacter baumannii and Klebsiella pneumoniae .
Acs Infect Dis., 7, 2021
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5J89
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | 1,2-ETHANEDIOL, N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide, Programmed cell death 1 ligand 1 | | Authors: | Zak, K.M, Grudnik, P, Guzik, K, Zieba, B.J, Musielak, B, Doemling, P, Dubin, G, Holak, T.A. | | Deposit date: | 2016-04-07 | | Release date: | 2016-04-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Oncotarget, 7, 2016
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