5QCX
 
 | | Crystal structure of BACE complex with BMC007 | | Descriptor: | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD9
 | | Crystal structure of BACE complex with BMC005 | | Descriptor: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCP
 | | Crystal structure of BACE complex with BMC018 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD5
 | | Crystal structure of BACE complex with BMC009 | | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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2W6Y
 | | Crystal structure of Sperm Whale Myoglobin mutant YQR in complex with Xenon | | Descriptor: | MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Miele, A.E, Draghi, F, Renzi, F, Sciara, G, Johnson, K.A, Vallone, B, Brunori, M, Savino, C. | | Deposit date: | 2008-12-19 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | When the Same Fold Does not Mean the Same Function: The Case of Xenon Cavities in Hemoglobin and Myoglobin
To be Published
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1K6T
 | | LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE | | Descriptor: | ACETATE ION, N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE, POL polyprotein | | Authors: | Schiffer, C.A. | | Deposit date: | 2001-10-17 | | Release date: | 2002-02-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Protein Sci., 11, 2002
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1K6V
 | | LACK OF SYNERGY FOR INHIBITORS TARGETING A MULTI-DRUG RESISTANT HIV-1 PROTEASE | | Descriptor: | ACETATE ION, N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE, POL polyprotein | | Authors: | Schiffer, C.A. | | Deposit date: | 2001-10-17 | | Release date: | 2002-02-06 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Protein Sci., 11, 2002
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5O1X
 | | Structure of Nrd1 RNA binding domain | | Descriptor: | 1,2-ETHANEDIOL, Protein NRD1, THIOCYANATE ION | | Authors: | Franco-Echevarria, E, Perez-Canadillas, J.M, Gonzalez, B. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The structure of transcription termination factor Nrd1 reveals an original mode for GUAA recognition.
Nucleic Acids Res., 45, 2017
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1K99
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2V1D
 | | Structural basis of LSD1-CoREST selectivity in histone H3 recognition | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, HISTONE H3.1T, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | | Authors: | Forneris, F, Binda, C, Adamo, A, Battaglioli, E, Mattevi, A. | | Deposit date: | 2007-05-23 | | Release date: | 2007-05-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Basis of Lsd1-Corest Selectivity in Histone H3 Recognition.
J.Biol.Chem., 282, 2007
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5UCJ
 | | Hsp90b N-terminal domain with inhibitors | | Descriptor: | (5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone, DIMETHYL SULFOXIDE, Heat shock protein HSP 90-beta | | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | | Deposit date: | 2016-12-22 | | Release date: | 2018-01-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.693 Å) | | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor.
Nat Commun, 9, 2018
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5UCI
 | | Hsp90b N-terminal domain with inhibitors | | Descriptor: | (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | | Deposit date: | 2016-12-22 | | Release date: | 2018-01-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor.
Nat Commun, 9, 2018
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5UDA
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5P9H
 | | BTK1 COCRYSTALLIZED WITH RN983 | | Descriptor: | 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A.S. | | Deposit date: | 2016-09-20 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling.
Mol. Pharmacol., 91, 2017
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3K3H
 | | Crystal structure of the PDE9A catalytic domain in complex with (S)-BAY73-6691 | | Descriptor: | 1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Wang, H, Luo, X, Ye, M, Hou, J, Robinson, H, Ke, H. | | Deposit date: | 2009-10-02 | | Release date: | 2010-02-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into Binding of Phosphodiesterase-9A Selective Inhibitors by Crystal Structures and Mutagenesis
J.Med.Chem., 53, 2010
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5UFU
 | | Structure of AMPK bound to activator | | Descriptor: | 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2017-01-05 | | Release date: | 2017-05-17 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Activation of Skeletal Muscle AMPK Promotes Glucose Disposal and Glucose Lowering in Non-human Primates and Mice.
Cell Metab., 25, 2017
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5OW6
 | | CryoEM structure of recombinant CMV particles with Tetanus-epitope | | Descriptor: | Capsid protein, VP2, VP3, ... | | Authors: | Kotecha, A, Stuart, D.I, Backmann, M. | | Deposit date: | 2017-08-30 | | Release date: | 2017-09-13 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Incorporation of tetanus-epitope into virus-like particles achieves vaccine responses even in older recipients in models of psoriasis, Alzheimer's and cat allergy.
NPJ Vaccines, 2, 2017
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1HRY
 | | THE 3D STRUCTURE OF THE HUMAN SRY-DNA COMPLEX SOLVED BY MULTID-DIMENSIONAL HETERONUCLEAR-EDITED AND-FILTERED NMR | | Descriptor: | DNA (5'-D(*GP*CP*AP*CP*AP*AP*AP*C)-3'), DNA (5'-D(*GP*TP*TP*TP*GP*TP*GP*C)-3'), HUMAN SRY | | Authors: | Clore, G.M, Werner, M.H, Huth, J.R, Gronenborn, A.M. | | Deposit date: | 1995-05-09 | | Release date: | 1995-09-15 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Molecular basis of human 46X,Y sex reversal revealed from the three-dimensional solution structure of the human SRY-DNA complex.
Cell(Cambridge,Mass.), 81, 1995
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5QCU
 | | Crystal structure of BACE complex with BMC022 | | Descriptor: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD6
 | | Crystal structure of BACE complex with BMC004 | | Descriptor: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5UCH
 | | Hsp90b N-terminal domain with inhibitors | | Descriptor: | 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Peng, S, Balch, M, Matts, R, Deng, J. | | Deposit date: | 2016-12-22 | | Release date: | 2018-01-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.654 Å) | | Cite: | Structure-guided design of an Hsp90 beta N-terminal isoform-selective inhibitor.
Nat Commun, 9, 2018
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5QD1
 | | Crystal structure of BACE complex with BMC011 | | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCT
 | | Crystal structure of BACE complex with BMC001 | | Descriptor: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1, PHOSPHATE ION | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QD4
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.112 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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3KHF
 | | The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Microtubule-associated serine/threonine-protein kinase 3 | | Authors: | Roos, A, Elkins, J, Savitsky, P, Wang, J, Ugochukwu, E, Murray, J, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-30 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The crystal structure of the PDZ domain of human Microtubule Associated Serine/Threonine Kinase 3 (MAST3)
To be Published
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