7TKZ
 
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5DRP
 | | Structure of the AaLpxC/LPC-023 Complex | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide, ... | | Authors: | Najeeb, J, Lee, C.-J, Zhou, P. | | Deposit date: | 2015-09-16 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.889 Å) | | Cite: | Drug design from the cryptic inhibitor envelope.
Nat Commun, 7, 2016
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6A93
 | | Crystal structure of 5-HT2AR in complex with risperidone | | Descriptor: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, CHOLESTEROL, ... | | Authors: | Kimura, T.K, Asada, H, Inoue, A, Kadji, F.M.N, Im, D, Mori, C, Arakawa, T, Hirata, K, Nomura, Y, Nomura, N, Aoki, J, Iwata, S, Shimamura, T. | | Deposit date: | 2018-07-11 | | Release date: | 2019-02-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structures of the 5-HT2Areceptor in complex with the antipsychotics risperidone and zotepine.
Nat.Struct.Mol.Biol., 26, 2019
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5DSK
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3EL7
 | | Crystal structure of c-Src in complex with pyrazolopyrimidine 3 | | Descriptor: | 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Dar, A.C, Lopez, M.S, Shokat, K.M. | | Deposit date: | 2008-09-20 | | Release date: | 2008-10-28 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small molecule recognition of c-Src via the Imatinib-binding conformation.
Chem.Biol., 15, 2008
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4J5O
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5DSM
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2Q4R
 | | Ensemble refinement of the protein crystal structure of human phosphomannomutase 2 (PMM2) | | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, Phosphomannomutase 2 | | Authors: | Levin, E.J, Kondrashov, D.A, Wesenberg, G.E, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2007-05-31 | | Release date: | 2007-06-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Ensemble refinement of protein crystal structures: validation and application.
Structure, 15, 2007
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6K9M
 | | Human LXR-beta in complex with an agonist | | Descriptor: | Oxysterols receptor LXR-beta, ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | | Authors: | Zhang, Z, Zhou, H. | | Deposit date: | 2019-06-16 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors.
Eur.J.Med.Chem., 206, 2020
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5TRR
 | | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide PKS2169 | | Descriptor: | N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide, Proteasome subunit alpha, Proteasome subunit beta | | Authors: | Hsu, H.-C, Fan, H, Singh, P.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | | Deposit date: | 2016-10-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.103 Å) | | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome.
Biochemistry, 56, 2017
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8I83
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1UMN
 | | Crystal structure of Dps-like peroxide resistance protein (Dpr) from Streptococcus suis | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kauko, A, Haataja, S, Pulliainen, A, Finne, J, Papageorgiou, A.C. | | Deposit date: | 2003-08-26 | | Release date: | 2004-04-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of Streptococcus suis Dps-like peroxide resistance protein Dpr: implications for iron incorporation.
J. Mol. Biol., 338, 2004
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7FN2
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P06G08 from the F2X-Universal Library | | Descriptor: | 1-[2-(morpholin-4-yl)pyridin-4-yl]methanamine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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3HWW
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9FDF
 | | Human phosphoglycerate kinase in with mixture of products and substrates produced by cross-soaking a TSA crystal | | Descriptor: | 1,3-BISPHOSPHOGLYCERIC ACID, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Cliff, M.J, Waltho, J.P, Bowler, M.W, Baxter, N.J, Bisson, C, Blackburn, G.M. | | Deposit date: | 2024-05-16 | | Release date: | 2025-10-29 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | The role of magnesium in catalysis by phosphoglycerate kinase
To be published
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6QE1
 | | P38 alpha complex with AR117046 | | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | P38 alpha complex with AR117045 and AR117046
To Be Published
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7FNL
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07D01 from the F2X-Universal Library | | Descriptor: | 1-ethyl-N-[(thiophen-2-yl)methyl]-1H-tetrazol-5-amine, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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9DCW
 | | FKBP1a (FKBP12) co-crystal structure with macrocycle molecular glue | | Descriptor: | (5S,14R,16aS,21R,28S,30aR)-14-[2-(3,4-dimethoxyphenyl)ethyl]-24,24,28-trimethyl-2-methylidene-1,3,4,17,18,19,20,24,25,28,29,30a-dodecahydro-2H,14H-9,13-(metheno)dipyrido[1,2-d:1',2'-o][1,10,18,4,7,15]trioxatriazacyclotetracosine-6,16,22,23,27,30(7H,16aH)-hexone, Peptidyl-prolyl cis-trans isomerase FKBP1A | | Authors: | Salcius, M.J, King, D.A, Clark, K. | | Deposit date: | 2024-08-27 | | Release date: | 2025-03-26 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.721 Å) | | Cite: | Identification and characterization of ternary complexes consisting of FKBP12, MAPRE1 and macrocyclic molecular glues.
Rsc Chem Biol, 6, 2025
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4JU2
 | | Crystal structure of hcv ns5b polymerase in complex with compound 12 | | Descriptor: | 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | | Authors: | Coulombe, R. | | Deposit date: | 2013-03-24 | | Release date: | 2013-07-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency.
J.Med.Chem., 57, 2014
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1DTL
 | | CRYSTAL STRUCTURE OF CALCIUM-SATURATED (3CA2+) CARDIAC TROPONIN C COMPLEXED WITH THE CALCIUM SENSITIZER BEPRIDIL AT 2.15 A RESOLUTION | | Descriptor: | 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE, CALCIUM ION, CARDIAC TROPONIN C | | Authors: | Li, Y, Love, M.L, Putkey, J.A, Cohen, C. | | Deposit date: | 2000-01-12 | | Release date: | 2000-05-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Bepridil opens the regulatory N-terminal lobe of cardiac troponin C.
Proc.Natl.Acad.Sci.USA, 97, 2000
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5MFV
 | | Crystal structure of the GluK1 ligand-binding domain in complex with kainate and BPAM-521 at 2.18 A resolution | | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, 4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide, ACETATE ION, ... | | Authors: | Larsen, A.P, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2016-11-18 | | Release date: | 2017-04-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.181 Å) | | Cite: | Identification and Structure-Function Study of Positive Allosteric Modulators of Kainate Receptors.
Mol. Pharmacol., 91, 2017
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7X09
 | | Homo sapiens Prolyl-tRNA Synthetase (HsPRS) in Complex with inhibitors L95 and Halofuginone | | Descriptor: | 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one, BROMIDE ION, Bifunctional glutamate/proline--tRNA ligase, ... | | Authors: | Manickam, Y, Babbar, P, Pillai, P, Sharma, A. | | Deposit date: | 2022-02-21 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of Homo sapiens Prolyl-tRNA synthetase (HsPRS) with double inhibitors (HF and L95)
To Be Published
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7X1O
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5GX1
 | | Luciferin-regenerating enzyme collected with serial synchrotron rotational crystallography with accumulated dose of 1.1 MGy (1st measurement) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Luciferin regenerating enzyme, ... | | Authors: | Hasegawa, K, Yamashita, K, Murai, T, Nuemket, N, Hirata, K, Ueno, G, Ago, H, Nakatsu, T, Kumasaka, T, Yamamoto, M. | | Deposit date: | 2016-09-15 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of a dose-limiting data collection strategy for serial synchrotron rotation crystallography
J Synchrotron Radiat, 24, 2017
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3EEJ
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