1TU8
 
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5J9L
 | | Crystal structure of CPT1691 bound to TAK1-TAB1 | | Descriptor: | Mitogen-activated protein kinase kinase kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | | Authors: | Gurbani, D, Westover, K.D. | | Deposit date: | 2016-04-10 | | Release date: | 2017-02-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7515 Å) | | Cite: | Structure-guided development of covalent TAK1 inhibitors.
Bioorg. Med. Chem., 25, 2017
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8GF9
 | | Cryo-EM structure of human TRPV1 in cNW11 nanodisc and POPC:POPE:POPG lipids | | Descriptor: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctadecanoate, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, SODIUM ION, ... | | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | | Deposit date: | 2023-03-07 | | Release date: | 2023-05-10 | | Method: | ELECTRON MICROSCOPY (2.58 Å) | | Cite: | Human TRPV1 structure and inhibition by the analgesic SB-366791.
Nat Commun, 14, 2023
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5J9Z
 | | EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1a | | Descriptor: | (R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Epidermal growth factor receptor | | Authors: | Becker, C, Engel, J, Rauh, D. | | Deposit date: | 2016-04-11 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7NXP
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1BNW
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | CARBONIC ANHYDRASE, MERCURY (II) ION, N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-30 | | Release date: | 1999-06-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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1BNM
 | | CARBONIC ANHYDRASE II INHIBITOR | | Descriptor: | (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, CARBONIC ANHYDRASE, MERCURY (II) ION, ... | | Authors: | Boriack-Sjodin, P.A, Zeitlin, S, Christianson, D.W. | | Deposit date: | 1998-07-30 | | Release date: | 1999-05-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural analysis of inhibitor binding to human carbonic anhydrase II.
Protein Sci., 7, 1998
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2DDQ
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7NXQ
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5JHU
 | | Potent, Reversible MetAP2 Inhibitors via FBDD | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Dougan, D.R. | | Deposit date: | 2016-04-21 | | Release date: | 2016-05-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
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1R47
 | | Structure of human alpha-galactosidase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-galactosidase A, ... | | Authors: | Garman, S.C, Garboczi, D.N. | | Deposit date: | 2003-10-03 | | Release date: | 2004-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | The molecular defect leading to Fabry disease: structure of human alpha-galactosidase
J.Mol.Biol., 337, 2004
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7NXR
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5JNM
 | | Crystal structure of MtlD from Staphylococcus aureus at 1.7-Angstrom resolution | | Descriptor: | Mannitol-1-phosphate 5-dehydrogenase, SULFATE ION | | Authors: | Ta, H.M, Nguyen, T, Kim, T, Kim, K.K. | | Deposit date: | 2016-04-30 | | Release date: | 2017-11-08 | | Last modified: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Targeting Mannitol Metabolism as an Alternative Antimicrobial Strategy Based on the Structure-Function Study of Mannitol-1-Phosphate Dehydrogenase in Staphylococcus aureus.
Mbio, 10, 2019
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8GFA
 | | Cryo-EM structure of human TRPV1 in complex with the analgesic drug SB-366791 | | Descriptor: | (2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, ... | | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | | Deposit date: | 2023-03-07 | | Release date: | 2023-05-10 | | Method: | ELECTRON MICROSCOPY (2.29 Å) | | Cite: | Human TRPV1 structure and inhibition by the analgesic SB-366791.
Nat Commun, 14, 2023
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7OJ7
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6Y62
 | | Crystal structure of the envelope glycoprotein complex of Maporal virus in a prefusion conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope polyprotein,Envelope polyprotein, 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: | Serris, A, Rey, F.A, Guardado-Calvo, P. | | Deposit date: | 2020-02-26 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Hantavirus Surface Glycoprotein Lattice and Its Fusion Control Mechanism.
Cell, 183, 2020
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7NWK
 | | Crystal structure of CDK9-Cyclin T1 bound by compound 6 | | Descriptor: | Cyclin-T1, Cyclin-dependent kinase 9, N-((1R,3R)-3-(7-(4-fluoro-2-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)cyclopentyl)acetamide | | Authors: | Collie, G.W, Ferguson, A.D. | | Deposit date: | 2021-03-16 | | Release date: | 2021-10-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement.
J.Med.Chem., 64, 2021
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6Y4S
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2BKL
 | | Structural and Mechanistic Analysis of Two Prolyl Endopeptidases: Role of Inter-Domain Dynamics in Catalysis and Specificity | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE, PROLYL ENDOPEPTIDASE, ... | | Authors: | Khosla, C, Shan, L, Mathews, I.I. | | Deposit date: | 2005-02-16 | | Release date: | 2005-03-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and Mechanistic Analysis of Two Prolyl Endopeptidases: Role of Interdomain Dynamics in Catalysis and Specificity
Proc.Natl.Acad.Sci.USA, 102, 2005
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5JMR
 | | X-ray structure of the furin inhibitory antibody Nb14 | | Descriptor: | CHLORIDE ION, camelid VHH fragment | | Authors: | Dahms, S.O, Than, M.E. | | Deposit date: | 2016-04-29 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | The structure of a furin-antibody complex explains non-competitive inhibition by steric exclusion of substrate conformers.
Sci Rep, 6, 2016
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5IXB
 | | Structure of human Melanoma Inhibitory Activity (MIA) Protein in complex with Pyrimidin-2-amine | | Descriptor: | ACETATE ION, Melanoma-derived growth regulatory protein, PYRIMIDIN-2-AMINE | | Authors: | Yip, K.T, Gasper, R, Zhong, X.Y, Seibel, N, Puetz, S, Autzen, J, Scherkenbeck, J, Hofmann, E, Stoll, R. | | Deposit date: | 2016-03-23 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Small Molecules Antagonise the MIA-Fibronectin Interaction in Malignant Melanoma.
Sci Rep, 6, 2016
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2C65
 | | MAO inhibition by rasagiline analogues | | Descriptor: | (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | | Deposit date: | 2005-11-07 | | Release date: | 2006-01-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Binding of Rasagiline-Related Inhibitors to Human Monoamine Oxidases: A Kinetic and Crystallographic Analysis.
J.Med.Chem., 48, 2005
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6YPD
 | | Crystal structure of AmpC from E. coli with Cyclic Boronate 3 (CB3 / APC308) | | Descriptor: | (3~{S})-2,2-bis(oxidanyl)-3-(phenylmethylsulfanyl)-3,4-dihydro-1,2-benzoxaborinin-2-ium-8-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | | Authors: | Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2020-04-15 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
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1RO9
 | | CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF PHOSPHODIESTERASE 4B2B COMPLEXED WITH 8-Br-AMP | | Descriptor: | 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4B | | Authors: | Xu, R.X, Rocque, W.J, Lambert, M.H, Vanderwall, D.E, Nolte, R.T. | | Deposit date: | 2003-12-01 | | Release date: | 2004-12-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram.
J.Mol.Biol., 337, 2004
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6YPH
 | | Crystal Structure of CK2alpha with Compound 2 bound | | Descriptor: | 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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