5JH3
 
 | | Human cathepsin K mutant C25S | | Descriptor: | ACETATE ION, CHLORIDE ION, Cathepsin K, ... | | Authors: | Novinec, M, Korenc, M, Lenarcic, B. | | Deposit date: | 2016-04-20 | | Release date: | 2016-11-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | An allosteric site enables fine-tuning of cathepsin K by diverse effectors.
FEBS Lett., 590, 2016
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5JN2
 | | Crystal structure of TgCDPK1 bound to NVPACU106 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Calmodulin-domain protein kinase 1, ... | | Authors: | El Bakkouri, M, Walker, J.R, Loppnau, P, Graslund, S, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Lovato, D.V, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-04-29 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of TgCDPK1 bound to NVPACU106
To Be Published
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3KJD
 | | Human poly(ADP-ribose) polymerase 2, catalytic fragment in complex with an inhibitor ABT-888 | | Descriptor: | (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, GLYCEROL, Poly [ADP-ribose] polymerase 2 | | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-11-03 | | Release date: | 2009-11-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the catalytic domain of human PARP2 in complex with PARP inhibitor ABT-888.
Biochemistry, 49, 2010
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5JMC
 | | Receptor binding domain of Botulinum neurotoxin A in complex with rat SV2C | | Descriptor: | Botulinum neurotoxin type A, Synaptic vesicle glycoprotein 2C | | Authors: | Yao, G, Zhang, S, Mahrhold, S, Lam, K, Stern, D, Bagramyan, K, Perry, K, Kalkum, M, Rummel, A, Dong, M, Jin, R. | | Deposit date: | 2016-04-28 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | N-linked glycosylation of SV2 is required for binding and uptake of botulinum neurotoxin A.
Nat.Struct.Mol.Biol., 23, 2016
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4V8V
 | | Structure and conformational variability of the Mycobacterium tuberculosis fatty acid synthase multienzyme complex | | Descriptor: | FLAVIN MONONUCLEOTIDE, TYPE-I FATTY ACID SYNTHASE | | Authors: | Ciccarelli, L, Connell, S.R, Enderle, M, Mills, D.J, Vonck, J, Grininger, M. | | Deposit date: | 2013-04-18 | | Release date: | 2014-07-09 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (20 Å) | | Cite: | Structure and Conformational Variability of the Mycobacterium Tuberculosis Fatty Acid Synthase Multienzyme Complex.
Structure, 21, 2013
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4WBX
 | | Conserved hypothetical protein PF1771 from Pyrococcus furiosus solved by sulfur SAD using Swiss Light Source data | | Descriptor: | 2-keto acid:ferredoxin oxidoreductase subunit alpha | | Authors: | Weinert, T, Waltersperger, S, Olieric, V, Panepucci, E, Chen, L, Rose, J.P, Wang, M, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2014-09-04 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Fast native-SAD phasing for routine macromolecular structure determination.
Nat.Methods, 12, 2015
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4UVR
 | | Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51 | | Descriptor: | Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ... | | Authors: | Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2014-08-08 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
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4WDF
 | | Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation V321A, complexed with 2',5'-ADP | | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ADENOSINE-2'-5'-DIPHOSPHATE | | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2014-09-08 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase.
Sci Rep, 5, 2015
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5IZU
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6Z0F
 | | Crystal structure of the membrane pseudokinase YukC/EssB from Bacillus subtilis T7SS | | Descriptor: | ESX secretion system protein YukC | | Authors: | Tassinari, M, Bellinzoni, M, Alzari, P.M, Fronzes, R, Gubellini, F. | | Deposit date: | 2020-05-08 | | Release date: | 2021-05-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.553 Å) | | Cite: | The Antibacterial Type VII Secretion System of Bacillus subtilis: Structure and Interactions of the Pseudokinase YukC/EssB.
Mbio, 13, 2022
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4UTC
 | | Crystal structure of dengue 2 virus envelope glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ENVELOPE GLYCOPROTEIN E, ... | | Authors: | Kikuti, C, Rouvinski, A, Guardado-Calvo, P, Barba-Spaeth, G, Duquerroy, S, Vaney, M.C, Rey, F.A. | | Deposit date: | 2014-07-18 | | Release date: | 2015-01-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Recognition Determinants of Broadly Neutralizing Human Antibodies Against Dengue Viruses.
Nature, 520, 2015
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3KIN
 | | KINESIN (DIMERIC) FROM RATTUS NORVEGICUS | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN | | Authors: | Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E. | | Deposit date: | 1997-08-25 | | Release date: | 1998-10-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The crystal structure of dimeric kinesin and implications for microtubule-dependent motility.
Cell(Cambridge,Mass.), 91, 1997
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4UVB
 | | LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1S,2R) | | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | | Deposit date: | 2014-08-05 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
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4UZN
 | | The native structure of the family 46 carbohydrate-binding module (CBM46) of endo-beta-1,4-glucanase B (Cel5B) from Bacillus halodurans | | Descriptor: | ENDO-BETA-1,4-GLUCANASE (CELULASE B) | | Authors: | Venditto, I, Santos, H, Ferreira, L.M.A, Sakka, K, Fontes, C.M.G.A, Najmudin, S. | | Deposit date: | 2014-09-05 | | Release date: | 2015-02-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Family 46 Carbohydrate-Binding Modules Contribute to the Enzymatic Hydrolysis of Xyloglucan and Beta-1,3-1,4-Glucans Through Distinct Mechanisms.
J.Biol.Chem., 290, 2015
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4UT4
 | | Burkholderia pseudomallei heptokinase WcbL, D-mannose complex. | | Descriptor: | CHLORIDE ION, PUTATIVE SUGAR KINASE, alpha-D-mannopyranose | | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | | Deposit date: | 2014-07-18 | | Release date: | 2016-01-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery.
Chem.Biol., 22, 2015
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3KCZ
 | | Human poly(ADP-ribose) polymerase 2, catalytic fragment in complex with an inhibitor 3-aminobenzamide | | Descriptor: | 3-aminobenzamide, GLYCEROL, Poly [ADP-ribose] polymerase 2 | | Authors: | Karlberg, T, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-22 | | Release date: | 2009-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the catalytic domain of human PARP2 in complex with PARP inhibitor ABT-888.
Biochemistry, 49, 2010
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6ZAQ
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure | | Descriptor: | FE (II) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAG
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms. | | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4001 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAO
 | | Isopenicillin N synthase structure in complex with Fe and IPN exposed to dioxygen. | | Descriptor: | FE (III) ION, ISOPENICILLIN N, Isopenicillin N synthase, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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4W2F
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with amicoumacin, mRNA and three deacylated tRNAs in the A, P and E sites | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S Ribosomal Protein S10, ... | | Authors: | Polikanov, Y.S, Osterman, I.A, Szal, T, Tashlitsky, V.N, Serebryakova, M.V, Kusochek, P, Bulkley, D, Malanicheva, I.A, Efimenko, T.A, Efremenkova, O.V, Konevega, A.L, Shaw, K.J, Bogdanov, A.A, Rodnina, M.V, Dontsova, O.A, Mankin, A.S, Steitz, T.A, Sergiev, P.V. | | Deposit date: | 2014-09-12 | | Release date: | 2014-10-15 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Amicoumacin a inhibits translation by stabilizing mRNA interaction with the ribosome.
Mol.Cell, 56, 2014
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6ZAM
 | | Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions. | | Descriptor: | 1,1,1-tris(fluoranyl)propan-2-one, 1,1,1-tris(fluoranyl)propane-2,2-diol, FE (III) ION, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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6ZAL
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms without glycerol. | | Descriptor: | FE (II) ION, Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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3KEC
 | | Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound | | Descriptor: | 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid, ACETOHYDROXAMIC ACID, CALCIUM ION, ... | | Authors: | Shieh, H.-S, Pavlovsky, A.G, Collins, B, Schnute, M.E. | | Deposit date: | 2009-10-25 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2010
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4WCH
 | | Structure of Isolated D Chain of Gigant Hemoglobin from Glossoscolex paulistus | | Descriptor: | Isolated Chain D of Gigant Hemoglobin from Glossoscolex Paulistus, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Bachega, J.F.R, Maluf, F.V, Pereira, H.M, Brandao-Neto, J, Tabak, M, Garratt, R.C, Horjales, E. | | Deposit date: | 2014-09-04 | | Release date: | 2015-06-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The structure of the giant haemoglobin from Glossoscolex paulistus.
Acta Crystallogr.,Sect.D, 71, 2015
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4WDH
 | | Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation Y168A | | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ACETIC ACID, CHLORIDE ION | | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | | Deposit date: | 2014-09-08 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase.
Sci Rep, 5, 2015
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