1GEH
 
 | | CRYSTAL STRUCTURE OF ARCHAEAL RUBISCO (RIBULOSE 1,5-BISPHOSPHATE CARBOXYLASE/OXYGENASE) | | Descriptor: | RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE/OXYGENASE, SULFATE ION | | Authors: | Kitano, K, Maeda, N, Fukui, T, Atomi, H, Imanaka, T, Miki, K. | | Deposit date: | 2000-11-13 | | Release date: | 2001-12-19 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of a Novel-Type Archaeal Rubisco with Pentagonal Symmetry
Structure, 9, 2001
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5NAU
 | | Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20 | | Descriptor: | (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one, Acetylcholinesterase, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Caliandro, R, Pesaresi, A, Lamba, D. | | Deposit date: | 2017-02-28 | | Release date: | 2018-05-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Kinetic and structural studies on the interactions of Torpedo californica acetylcholinesterase with two donepezil-like rigid analogues.
J Enzyme Inhib Med Chem, 33, 2018
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7G1N
 | | Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM | | Descriptor: | (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Neidhart, W, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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3WML
 | | Structure of phosphotriesterase mutant (S308L/Y309A) from Agrobacterium radiobacter | | Descriptor: | 1,2-ETHANEDIOL, COBALT (II) ION, FE (II) ION, ... | | Authors: | Jackson, C.J, Carr, P.D, Sugrue, E. | | Deposit date: | 2013-11-21 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A 5000-fold increase in the specificity of a bacterial phosphotriesterase for malathion through combinatorial active site mutagenesis
Plos One, 9, 2014
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7XVE
 | | Human Nav1.7 mutant class-I | | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | | Deposit date: | 2022-05-21 | | Release date: | 2022-08-10 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5EGU
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Priet, S, Morelli, X. | | Deposit date: | 2015-10-27 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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1OX7
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7XVF
 | | Nav1.7 mutant class2 | | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | | Authors: | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | | Deposit date: | 2022-05-22 | | Release date: | 2022-08-10 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5EIE
 | | mAChE-TZ2 complex | | Descriptor: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bourne, Y, Marchot, P. | | Deposit date: | 2015-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Steric and Dynamic Parameters Influencing In Situ Cycloadditions to Form Triazole Inhibitors with Crystalline Acetylcholinesterase.
J.Am.Chem.Soc., 138, 2016
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1GIJ
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR | | Descriptor: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Ikuta, M, Nishimura, S. | | Deposit date: | 2001-02-06 | | Release date: | 2002-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2002
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2O8G
 | | Rat pp1c gamma complexed with mouse inhibitor-2 | | Descriptor: | MANGANESE (II) ION, Protein phosphatase inhibitor 2, Serine/threonine-protein phosphatase PP1-gamma catalytic subunit | | Authors: | Hurley, T.D. | | Deposit date: | 2006-12-12 | | Release date: | 2007-07-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for regulation of protein phosphatase 1 by inhibitor-2.
J.Biol.Chem., 282, 2007
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152L
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3DZ1
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5Z1R
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide, Bromodomain-containing protein 4, ... | | Authors: | Xu, Y, Zhang, Y, Xiang, Q, Song, M, Wang, C. | | Deposit date: | 2017-12-28 | | Release date: | 2019-01-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Y08060: A Selective BET Inhibitor for Treatment of Prostate Cancer.
Acs Med.Chem.Lett., 9, 2018
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6UM6
 | | Cryo-EM structure of HIV-1 neutralizing antibody DH270.6 in complex with CH848 10.17DT Env | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Acharya, P, Henderson, R.C, Saunder, K.O, Haynes, B.F. | | Deposit date: | 2019-10-09 | | Release date: | 2019-12-18 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Targeted selection of HIV-specific antibody mutations by engineering B cell maturation.
Science, 366, 2019
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3C8U
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5EOO
 | | Crystal structure of extended-spectrum beta-lactamase BEL-1 (monoclinic form) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Pozzi, C, De Luca, F, Benvenuti, M, Docquier, J.D, Mangani, S. | | Deposit date: | 2015-11-10 | | Release date: | 2016-09-21 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Structure of the Pseudomonas aeruginosa BEL-1 Extended-Spectrum beta-Lactamase and Its Complexes with Moxalactam and Imipenem.
Antimicrob.Agents Chemother., 60, 2016
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3KF0
 | | HIV Protease with fragment 4D9 bound | | Descriptor: | (1S,2S)-2-methylcyclohexanol, BETA-MERCAPTOETHANOL, DIMETHYL SULFOXIDE, ... | | Authors: | Stout, C.D, Perryman, A.L. | | Deposit date: | 2009-10-27 | | Release date: | 2010-02-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based screen against HIV protease.
Chem.Biol.Drug Des., 75, 2010
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3RC1
 | | Crystal Structure of KijD10, a 3-ketoreductase from Actinomadura kijaniata incomplex with NADP and TDP-benzene | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine, CHLORIDE ION, ... | | Authors: | Holden, H.M, Kubiak, R.L. | | Deposit date: | 2011-03-30 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Combined Structural and Functional Investigation of a C-3''-Ketoreductase Involved in the Biosynthesis of dTDP-l-Digitoxose.
Biochemistry, 50, 2011
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2QU8
 | | Crystal structure of putative nucleolar GTP-binding protein 1 PFF0625w from Plasmodium falciparum | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Putative nucleolar GTP-binding protein 1 | | Authors: | Wernimont, A.K, Lew, J, Lin, Y.H, Kozieradzki, I, Zhao, Y, Ravichandran, M, Shapiro, M, Bochkarev, A, Edwards, A.M, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Hui, R, Qiu, W, Sukumar, D, Hassanali, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-08-03 | | Release date: | 2007-08-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal structure of putative nucleolar GTP-binding protein 1 PFF0625w from Plasmodium falciparum.
To be Published
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6CQW
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(-) and HI-6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | | Deposit date: | 2018-03-16 | | Release date: | 2018-12-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.278 Å) | | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6.
Chem. Res. Toxicol., 31, 2018
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4ZAK
 | | Crystal structure of the mCD1d/DB06-1/iNKTCR ternary complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Zajonc, D.M, Birkholz, A.M. | | Deposit date: | 2015-04-13 | | Release date: | 2015-07-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.824 Å) | | Cite: | A Novel Glycolipid Antigen for NKT Cells That Preferentially Induces IFN-gamma Production.
J Immunol., 195, 2015
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1Z7N
 | | ATP Phosphoribosyl transferase (HisZG ATP-PRTase) from Lactococcus lactis with bound PRPP substrate | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ATP phosphoribosyltransferase, ATP phosphoribosyltransferase regulatory subunit, ... | | Authors: | Champagne, K.S, Sissler, M, Larrabee, Y, Doublie, S, Francklyn, C.S. | | Deposit date: | 2005-03-25 | | Release date: | 2005-08-09 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Activation of the hetero-octameric ATP phosphoribosyl transferase through subunit interface rearrangement by a tRNA synthetase paralog.
J.Biol.Chem., 280, 2005
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2WOZ
 | | The novel beta-propeller of the BTB-Kelch protein Krp1 provides the binding site for Lasp-1 that is necessary for pseudopodia extension | | Descriptor: | KELCH REPEAT AND BTB DOMAIN-CONTAINING PROTEIN 10 | | Authors: | Gray, C.H, McGarry, L.C, Spence, H.J, Riboldi-Tunnicliffe, A, Ozanne, B.W. | | Deposit date: | 2009-07-31 | | Release date: | 2009-09-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel beta-propeller of the BTB-Kelch protein Krp1 provides a binding site for Lasp-1 that is necessary for pseudopodial extension.
J. Biol. Chem., 284, 2009
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2QXH
 | | Crystal Structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone | | Descriptor: | Kallikrein-7, N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide | | Authors: | Debela, M, Hess, P, Magdolen, V, Schechter, N.M, Bode, W, Goettig, P. | | Deposit date: | 2007-08-11 | | Release date: | 2008-01-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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