8DXE
 
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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8DXJ
 | | HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E. | | Deposit date: | 2022-08-02 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
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6U7G
 | | HCoV-229E RBD Class V in complex with human APN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | | Authors: | Tomlinson, A, Li, Z, Rini, J.M. | | Deposit date: | 2019-09-02 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The human coronavirus HCoV-229E S-protein structure and receptor binding.
Elife, 8, 2019
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6QZ7
 | | Structure of MBP-Mcl-1 in complex with compound 8b | | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-11 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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6QZB
 | | Structure of Mcl-1 in complex with compound 8d | | Descriptor: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-11 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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8DUL
 | | Cryo-EM Structure of Antibody SKT05 in complex with Western Equine Encephalitis Virus spike (local refinement from VLP particles) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody Fab SKT05 heavy chain, ... | | Authors: | Cerutti, G, Verardi, R, Roederer, M, Shapiro, L. | | Deposit date: | 2022-07-27 | | Release date: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (4.17 Å) | | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
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2LMS
 | | A single GalNAc residue on Threonine-106 modifies the dynamics and the structure of Interferon alpha-2a around the glycosylation site | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Interferon alpha-2 | | Authors: | Ghasriani, H, Belcourt, P.J.F, Sauve, S, Hodgson, D.J, Gingras, G, Brochu, D, Gilbert, M, Aubin, Y. | | Deposit date: | 2011-12-12 | | Release date: | 2012-12-05 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | A single N-acetylgalactosamine residue at threonine 106 modifies the dynamics and structure of interferon alpha2a around the glycosylation site.
J.Biol.Chem., 288, 2013
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6QXJ
 | | Structure of MBP-Mcl-1 in complex with compound 6a | | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-07 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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6UDX
 | | X-ray co-crystal structure of compound 7 with Mcl-1 | | Descriptor: | (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6QZC
 | | HLA-DR1 with the QAR Peptide | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Greenshields-Watson, A, Rizkallah, P.J. | | Deposit date: | 2019-03-11 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | CD4+T Cells Recognize Conserved Influenza A Epitopes through Shared Patterns of V-Gene Usage and Complementary Biochemical Features.
Cell Rep, 32, 2020
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6U7F
 | | HCoV-229E RBD Class IV in complex with human APN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Aminopeptidase N, ... | | Authors: | Tomlinson, A.C.A, Li, Z, Rini, J.M. | | Deposit date: | 2019-09-02 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | The human coronavirus HCoV-229E S-protein structure and receptor binding.
Elife, 8, 2019
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2LAY
 | | Structure of the first WW domain of human YAP in complex with a phosphorylated human Smad1 derived peptide | | Descriptor: | Mothers against decapentaplegic homolog 1, Yorkie homolog | | Authors: | Macias, M.J, Aragon, E, Goerner, N, Zaromytidou, A, Xi, Q, Escobedo, A, Massague, J. | | Deposit date: | 2011-03-22 | | Release date: | 2011-07-06 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR | | Cite: | A Smad action turnover switch operated by WW domain readers of a phosphoserine code.
Genes Dev., 25, 2011
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2L38
 | | R29Q Sticholysin II mutant | | Descriptor: | Sticholysin-2 | | Authors: | Castrillo, I, Alegre-Cebollada, J, Martinez-del-Pozo, A, Gavilanes, J, Bruix, M. | | Deposit date: | 2010-09-10 | | Release date: | 2010-09-22 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | NMR Structure of StnIIR29Q, a defective lipid binding mutant of the sea anemone actinoporin Sticholysin II
To be Published
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8EEU
 | | Venezuelan equine encephalitis virus-like particle in complex with Fab SKT05 | | Descriptor: | Coat protein, Fab SKT05 heavy chain, Fab SKT05 light chain | | Authors: | Tsybovsky, Y, Pletnev, S, Verardi, R, Roederer, M, Kwong, P.D. | | Deposit date: | 2022-09-07 | | Release date: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
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8EEV
 | | Venezuelan equine encephalitis virus-like particle in complex with Fab SKT-20 | | Descriptor: | Coat protein, Fab SKT20 heavy chain, Fab SKT20 light chain | | Authors: | Tsybovsky, Y, Pletnev, S, Verardi, R, Roederer, M, Kwong, P.D. | | Deposit date: | 2022-09-07 | | Release date: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
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4AIU
 | | A complex structure of BtGH84 | | Descriptor: | (3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL, CALCIUM ION, O-GLCNACASE BT_4395 | | Authors: | He, Y, Davies, G.J. | | Deposit date: | 2012-02-13 | | Release date: | 2012-06-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Metabolism of Vertebrate Amino Sugars with N-Glycolyl Groups: Intracellular Beta-O-Linked N-Glycolylglucosamine (Glcngc), Udp-Glcngc, and the Biochemical and Structural Rationale for the Substrate Tolerance of Beta-O-Linked Beta-N-Acetylglucosaminidase.
J.Biol.Chem., 287, 2012
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6R1R
 | | RIBONUCLEOTIDE REDUCTASE E441D MUTANT R1 PROTEIN FROM ESCHERICHIA COLI | | Descriptor: | RIBONUCLEOTIDE REDUCTASE R1 PROTEIN, RIBONUCLEOTIDE REDUCTASE R2 PROTEIN | | Authors: | Eriksson, M, Eklund, H. | | Deposit date: | 1997-09-17 | | Release date: | 1998-03-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A new mechanism-based radical intermediate in a mutant R1 protein affecting the catalytically essential Glu441 in Escherichia coli ribonucleotide reductase.
J.Biol.Chem., 272, 1997
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2L4J
 | | Yap ww2 | | Descriptor: | Yes-associated protein 2 (YAP2) | | Authors: | Webb, C, Upadhyay, A, Furutani-Seiki, M, Bagby, S. | | Deposit date: | 2010-10-07 | | Release date: | 2010-11-03 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Structural Features and Ligand Binding Properties of Tandem WW Domains from YAP and TAZ, Nuclear Effectors of the Hippo Pathway.
Biochemistry, 50, 2011
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6UEL
 | | CPS1 bound to allosteric inhibitor H3B-193 | | Descriptor: | Carbamoyl-phosphate synthase [ammonia], mitochondrial, N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide, ... | | Authors: | Larsen, N.A, Nguyen, T.V. | | Deposit date: | 2019-09-21 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small Molecule Inhibition of CPS1 Activity through an Allosteric Pocket.
Cell Chem Biol, 27, 2020
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2L92
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8DSV
 | | The structure of NicA2 in complex with N-methylmyosmine | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-dependent oxidoreductase, ... | | Authors: | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | | Deposit date: | 2022-07-22 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme.
Nat.Chem.Biol., 19, 2023
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8DQ8
 | | The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S in complex with N-methylmyosmine | | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 1,2-ETHANEDIOL, Amine oxidase, ... | | Authors: | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | | Deposit date: | 2022-07-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme.
Nat.Chem.Biol., 19, 2023
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6UJX
 | | HIV-1 wild-type reverse transcriptase-DNA complex with (-)-FTC-TP | | Descriptor: | DNA primer, DNA template, MAGNESIUM ION, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2019-10-03 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.70451212 Å) | | Cite: | Elucidating molecular interactions ofL-nucleotides with HIV-1 reverse transcriptase and mechanism of M184V-caused drug resistance.
Commun Biol, 2, 2019
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8DQ7
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6R69
 | | Improved map of the FliPQR complex that forms the core of the Salmonella type III secretion system export apparatus. | | Descriptor: | Flagellar biosynthetic protein FliP, Flagellar biosynthetic protein FliQ, Flagellar biosynthetic protein FliR | | Authors: | Johnson, S, Kuhlen, L, Abrusci, P, Lea, S.M. | | Deposit date: | 2019-03-26 | | Release date: | 2019-05-29 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | The Structure of an Injectisome Export Gate Demonstrates Conservation of Architecture in the Core Export Gate between Flagellar and Virulence Type III Secretion Systems.
Mbio, 10, 2019
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