2F92
 
 | | Crystal structure of human FPPS in complex with alendronate | | Descriptor: | 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, Farnesyl Diphosphate Synthase, PHOSPHATE ION, ... | | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | | Deposit date: | 2005-12-05 | | Release date: | 2006-02-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs.
Chemmedchem, 1, 2006
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3VUP
 | | Beta-1,4-mannanase from the common sea hare Aplysia kurodai | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-1,4-mannanase, SULFATE ION | | Authors: | Mizutani, K, Tsuchiya, S, Toyoda, M, Nanbu, Y, Tominaga, K, Yuasa, K, Takahashi, N, Tsuji, A, Mikami, B. | | Deposit date: | 2012-07-04 | | Release date: | 2012-10-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Structure of beta-1,4-mannanase from the common sea hare Aplysia kurodai at 1.05 A resolution.
Acta Crystallogr.,Sect.F, 68, 2012
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2FJS
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6CDP
 | | Vaccine-elicited HIV-1 neutralizing antibody vFP20.01 in complex with HIV-1 fusion peptide residue 512-519 | | Descriptor: | HIV-1 fusion peptide 512-519, SULFATE ION, vFP20.01 Fab heavy chain, ... | | Authors: | Xu, K, Liu, K, Kwong, P.D. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.456 Å) | | Cite: | Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Nat. Med., 24, 2018
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6D0V
 | | Tryptophan synthase Q114A mutant in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and cesium ion at the metal coordination site | | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J, Fan, L. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Tryptophan synthase Q114A mutant in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and cesium ion at the metal coordination site.
To be Published
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6CQ9
 | | K2P2.1(TREK-1):ML402 complex | | Descriptor: | CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2018-03-14 | | Release date: | 2018-04-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site.
Nature, 547, 2017
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6CQ8
 | | K2P2.1(TREK-1):ML335 complex | | Descriptor: | CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2018-03-14 | | Release date: | 2018-03-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site.
Nature, 547, 2017
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4UUU
 | | 1.7 A resolution structure of human cystathionine beta-synthase regulatory domain (del 516-525) in complex with SAM | | Descriptor: | 1,2-ETHANEDIOL, CYSTATHIONINE BETA-SYNTHASE, S-ADENOSYLMETHIONINE | | Authors: | Kopec, J, McCorvie, T.J, Fitzpatrick, F, Strain-Damerell, C, Froese, D.S, Tallant, C, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Yue, W.W. | | Deposit date: | 2014-07-31 | | Release date: | 2014-08-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Inter-Domain Communication of Human Cystathionine Beta Synthase: Structural Basis of S-Adenosyl-L-Methionine Activation.
J.Biol.Chem., 289, 2014
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4UMY
 | | IDH1 R132H in complex with cpd 1 | | Descriptor: | GLYCEROL, ISOCITRATE DEHYDROGENASE [NADP] CYTOPLASMIC, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | McLean, L, Zhang, Y, Mathieu, M. | | Deposit date: | 2014-05-22 | | Release date: | 2014-11-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Selective Inhibition of Mutant Isocitrate Dehydrogenase 1 (Idh1) Via Disruption of a Metal Binding Network by an Allosteric Small Molecule.
J.Biol.Chem., 290, 2015
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4UEO
 | | Open state of galactitol-1-phosphate 5-dehydrogenase from E. coli, with zinc in the catalytic site. | | Descriptor: | GALACTITOL-1-PHOSPHATE 5-DEHYDROGENASE, ZINC ION | | Authors: | Benavente, R, Esteban-Torres, M, Kohring, G.W, Cortes-Cabrera, A, Gago, F, Acebron, I, de las Rivas, B, Munoz, R, Mancheno, J.M. | | Deposit date: | 2014-12-18 | | Release date: | 2015-07-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enantioselective Oxidation of Galactitol 1-Phosphate by Galactitol-1-Phosphate 5-Dehydrogenase from Escherichia Coli
Acta Crystallogr.,Sect.D, 71, 2015
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6JNJ
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6JNK
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9NSY
 | | OXA-23-NA-1-157, 4 minute soak | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase OXA-23, SULFATE ION | | Authors: | Smith, C.A, Toth, M, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2025-03-17 | | Release date: | 2025-08-06 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Dual mechanism of the OXA-23 carbapenemase inhibition by the carbapenem NA-1-157.
Antimicrob.Agents Chemother., 69, 2025
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9NSX
 | | OXA-23-NA-1-157, 3 minute soak | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase OXA-23, SULFATE ION | | Authors: | Smith, C.A, Toth, M, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2025-03-17 | | Release date: | 2025-08-06 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Dual mechanism of the OXA-23 carbapenemase inhibition by the carbapenem NA-1-157.
Antimicrob.Agents Chemother., 69, 2025
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9NSZ
 | | OXA-23-NA-1-157, 6 minute soak | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase OXA-23, ... | | Authors: | Smith, C.A, Toth, M, Stewart, N.K, Vakulenko, S.B. | | Deposit date: | 2025-03-17 | | Release date: | 2025-08-06 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Dual mechanism of the OXA-23 carbapenemase inhibition by the carbapenem NA-1-157.
Antimicrob.Agents Chemother., 69, 2025
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9U42
 | | Crystal Structure of Homogentisate 1,2-Dioxygenase from Acinetobacter in Complex with Zn ion | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glyoxalase, ZINC ION | | Authors: | Seo, P.-W, Hwangbo, S.-A, Park, S.-Y. | | Deposit date: | 2025-03-19 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Mimicry Without Glyoxalase I Functional Convergence: A Homogentisate 1,2-Dioxygenase From Acinetobacter.
Proteins, 2025
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9RCR
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9QM5
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9QR1
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9UHI
 | | FGFR1 kinase domain with a covalent inhibitor 9o | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[1-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinoxalin-5-yl]indol-6-yl]propanamide | | Authors: | Chen, X.J, Chen, Y.H. | | Deposit date: | 2025-04-14 | | Release date: | 2025-09-24 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Design, Synthesis and Biological Evaluation of 7-(1-Methyl-1 H -indole-3-yl)-5 H -pyrrolo[2,3- b ]pyrazine Derivatives as Novel Covalent pan-FGFR Inhibitors to Overcome Clinical Resistance.
J.Med.Chem., 68, 2025
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9V49
 | | Crystal Structure of 2R, 3S-Xeruborbactam with SME-1 | | Descriptor: | (1~{a}~{S},7~{b}~{R})-5-fluoranyl-2-oxidanyl-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, Beta-lactamase SME-1, CHLORIDE ION, ... | | Authors: | Dhankhar, K, Baidya, S, Hazra, S. | | Deposit date: | 2025-05-23 | | Release date: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into the Role of the Stereochemistry of the Cyclopropyl Ring in the Inhibitory Activity of Xeruborbactam against SME-1 Class A Carbapenemase.
Biochemistry, 2025
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9UHC
 | | FGFR1 kinase domain with a covalent inhibitor 9p | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, ~{N}-[1-methyl-3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5~{H}-pyrrolo[2,3-b]pyrazin-7-yl]indol-6-yl]propanamide | | Authors: | Chen, X.J, Chen, Y.H. | | Deposit date: | 2025-04-14 | | Release date: | 2025-09-24 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Design, Synthesis and Biological Evaluation of 7-(1-Methyl-1 H -indole-3-yl)-5 H -pyrrolo[2,3- b ]pyrazine Derivatives as Novel Covalent pan-FGFR Inhibitors to Overcome Clinical Resistance.
J.Med.Chem., 68, 2025
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9PW7
 | | Myeloid cell leukemia-1 (Mcl-1) complexed with compound 13 | | Descriptor: | (2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name), Maltodextrin-binding protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Zhao, B, Fesik, S.W. | | Deposit date: | 2025-08-04 | | Release date: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Macrocyclic Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors that Demonstrate Potent Cellular Efficacy and In Vivo Activity in a Mouse Solid Tumor Xenograft Model.
J.Med.Chem., 68, 2025
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7QP2
 | | 1-deazaguanosine modified-RNA Sarcin Ricin Loop | | Descriptor: | GLYCEROL, RNA (27-MER) | | Authors: | Ennifar, E, Micura, R, Bereiter, R, Renard, E, Kreutz, C. | | Deposit date: | 2021-12-30 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | 1-Deazaguanosine-Modified RNA: The Missing Piece for Functional RNA Atomic Mutagenesis.
J.Am.Chem.Soc., 144, 2022
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6O3D
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