5R33
 
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 27, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (0.92 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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6TJ8
 | | Escherichia coli transketolase in complex with cofactor analog 2'-methoxythiamine diphosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, CALCIUM ION, ... | | Authors: | Rabe von Pappenheim, F, Tittmann, K. | | Deposit date: | 2019-11-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.921 Å) | | Cite: | Structural basis for antibiotic action of the B 1 antivitamin 2'-methoxy-thiamine.
Nat.Chem.Biol., 16, 2020
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6TE2
 | | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the 2-aminothiazole-type inhibitor 17 | | Descriptor: | 3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid, Casein kinase II subunit alpha' | | Authors: | Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A. | | Deposit date: | 2019-11-11 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (0.922 Å) | | Cite: | Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2.
J.Med.Chem., 63, 2020
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6UMY
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7MBO
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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3LZT
 | | REFINEMENT OF TRICLINIC LYSOZYME AT ATOMIC RESOLUTION | | Descriptor: | ACETATE ION, LYSOZYME, NITRATE ION | | Authors: | Walsh, M.A, Schneider, T, Sieker, L.C, Dauter, Z, Lamzin, V, Wilson, K.S. | | Deposit date: | 1997-03-23 | | Release date: | 1998-03-25 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (0.925 Å) | | Cite: | Refinement of triclinic hen egg-white lysozyme at atomic resolution.
Acta Crystallogr.,Sect.D, 54, 1998
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6ZSY
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6ROB
 | | Human Carbonic Anhydrase II in complex with 4-cyanobenzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-cyanobenzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-05-10 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.929 Å) | | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
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8X3H
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8AZC
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1VBW
 | | Crystal Structure of Bitter Gourd Trypsin Inhibitor | | Descriptor: | L(+)-TARTARIC ACID, POTASSIUM ION, SODIUM ION, ... | | Authors: | Suto, K, Furuichi, M, Nishimoto, E, Meno, K, Horii, K, Mizuno, H. | | Deposit date: | 2004-03-03 | | Release date: | 2005-03-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Crystal Structure of Bitter Gourd Trypsin Inhibitor
to be published
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5X9M
 | | Structure of hyper-sweet thaumatin (D21N) | | Descriptor: | GLYCEROL, L(+)-TARTARIC ACID, Thaumatin I | | Authors: | Masuda, T, Okubo, K, Sugahara, M, Suzuki, M, Mikami, B. | | Deposit date: | 2017-03-08 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Subatomic structure of hyper-sweet thaumatin D21N mutant reveals the importance of flexible conformations for enhanced sweetness.
Biochimie, 157, 2019
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3FX5
 | | Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by High Resolution X-ray Crystallography | | Descriptor: | (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide, GLYCEROL, protease | | Authors: | Adachi, M, Ohhara, T, Tamada, T, Okazaki, N, Kuroki, R. | | Deposit date: | 2009-01-20 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Proc.Natl.Acad.Sci.USA, 2009
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4TKH
 | | The 0.93 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with myristic acid | | Descriptor: | Fatty acid-binding protein, heart, HEXAETHYLENE GLYCOL, ... | | Authors: | Sugiyama, S, Matsuoka, S, Mizohata, E, Matsuoka, D, Ishida, H, Hirose, M, Kakinouchi, K, Hara, T, Murakami, S, Inoue, T, Murata, M. | | Deposit date: | 2014-05-26 | | Release date: | 2015-01-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Water-mediated recognition of simple alkyl chains by heart-type Fatty-Acid-binding protein
Angew.Chem.Int.Ed.Engl., 54, 2015
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1GDQ
 | | FUSARIUM OXYSPORUM TRYPSIN AT ATOMIC RESOLUTION | | Descriptor: | GLY-ALA-ARG, GLYCEROL, SULFATE ION, ... | | Authors: | Rypniewski, W.R, Oestergaard, P, Noerregaard-Madsen, M, Dauter, M, Wilson, K.S. | | Deposit date: | 2000-09-28 | | Release date: | 2001-02-07 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Fusarium oxysporum trypsin at atomic resolution at 100 and 283 K: a study of ligand binding.
Acta Crystallogr.,Sect.D, 57, 2001
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3U7C
 | | crystal structure of the V143I mutant of human carbonic anhydrase II | | Descriptor: | BICARBONATE ION, CARBON DIOXIDE, Carbonic anhydrase 2, ... | | Authors: | West, D.M, Kim, C.U, Robbins, A.H, Mckenna, R. | | Deposit date: | 2011-10-13 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | crystal structure of the V143I mutant of human carbonic anhydrase II
To be Published
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7VDN
 | | High resolution crystal structure of Sperm Whale Myoglobin in the carbonmonoxy form | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Shibayama, N, Sato-Tomita, A, Ishimoto, N, Park, S.Y. | | Deposit date: | 2021-09-07 | | Release date: | 2022-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | X-ray fluorescence holography of biological metal sites: Application to myoglobin.
Biochem.Biophys.Res.Commun., 635, 2022
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6RI6
 | | Single crystal serial study of the inhibition of laccases from Steccherinum murashkinskyi by fluoride anions at sub-atomic resolution. Second structure of the series with 400 KGy dose. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, FLUORIDE ION, ... | | Authors: | Polyakov, K.M, Gavryushov, S, Fedorova, T.V, Glazunova, O.A, Popov, A.N. | | Deposit date: | 2019-04-23 | | Release date: | 2019-05-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | The subatomic resolution study of laccase inhibition by chloride and fluoride anions using single-crystal serial crystallography: insights into the enzymatic reaction mechanism.
Acta Crystallogr D Struct Biol, 75, 2019
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5MNH
 | | Cationic trypsin in complex with benzamidine (deuterated sample at 295 K) | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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5MOQ
 | | Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.93 Å), X-RAY DIFFRACTION | | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Nat Commun, 9, 2018
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7KQW
 | | Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated) | | Descriptor: | Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-11-17 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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2XTT
 | | Bovine trypsin in complex with evolutionary enhanced Schistocerca gregaria protease inhibitor 1 (SGPI-1-P02) | | Descriptor: | ACETATE ION, CALCIUM ION, CATIONIC TRYPSIN, ... | | Authors: | Wahlgren, W.Y, Pal, G, Kardos, J, Porrogi, P, Szenthe, B, Patthy, A, Graf, L, Katona, G. | | Deposit date: | 2010-10-12 | | Release date: | 2010-11-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | The catalytic aspartate is protonated in the Michaelis complex formed between trypsin and an in vitro evolved substrate-like inhibitor: a refined mechanism of serine protease action.
J.Biol.Chem., 286, 2011
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8HU5
 | | Crystal structure of DNA octamer containing GuNA[Me,tBu] | | Descriptor: | DNA (5'-D(*GP*(LR6)P*GP*(BRU)P*AP*CP*AP*C)-3') | | Authors: | Aoyama, H, Obika, H, Yamaguchi, T. | | Deposit date: | 2022-12-22 | | Release date: | 2023-08-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Mechanism of the extremely high duplex-forming ability of oligonucleotides modified with N-tert-butylguanidine- or N-tert-butyl-N'- methylguanidine-bridged nucleic acids.
Nucleic Acids Res., 51, 2023
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1B0Y
 | | MUTANT H42Q OF HIPIP FROM CHROMATIUM VINOSUM AT 0.93A | | Descriptor: | IRON/SULFUR CLUSTER, PROTEIN (HIPIP) | | Authors: | Sheldrick, G.M. | | Deposit date: | 1998-11-15 | | Release date: | 1998-12-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Ab initio solution and refinement of two high-potential iron protein structures at atomic resolution.
Acta Crystallogr.,Sect.D, 55, 1999
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6NIZ
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