8PVX
 
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6HG5
 | | Influenza A virus N6 neuraminidase complex with Oseltamivir (Duck/England/56). | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Salinger, M.T, Hobbs, J.R, Murray, J.W, Laver, W.G, Kuhn, P, Garman, E.F. | | Deposit date: | 2018-08-22 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | High Resolution Structures of Viral Neuraminidase with Drugs Bound in the Active Site.
To Be Published
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6HFY
 | | Influenza A virus N6 neuraminidase complex with DANA (Duck/England/56). | | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Salinger, M.T, Hobbs, J.R, Murray, J.W, Laver, W.G, Kuhn, P, Garman, E.F. | | Deposit date: | 2018-08-22 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High Resolution Structures of Viral Neuraminidase with Drugs Bound in the Active Site. (In preparation)
To Be Published
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6HH2
 | | Rab29 small GTPase bound to GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-7L1 | | Authors: | Khan, A.R, McGrath, E, Waschbusch, D. | | Deposit date: | 2018-08-24 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.449 Å) | | Cite: | LRRK2 binds to the Rab32 subfamily in a GTP-dependent mannerviaits armadillo domain.
Small GTPases, 2019
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6HHC
 | | Allosteric Inhibition as a new mode of Action for BAY 1213790, a Neutralizing Antibody Targeting the Activated form of Coagulation Factor XI | | Descriptor: | Coagulation factor XI, DIMETHYL SULFOXIDE, FXIA ANTIBODY FAB HEAVY CHAIN, ... | | Authors: | Schaefer, M, Buchmueller, A, Dittmer, F, Strassburger, J, Wilmen, A. | | Deposit date: | 2018-08-27 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric Inhibition as a New Mode of Action for BAY 1213790, a Neutralizing Antibody Targeting the Activated Form of Coagulation Factor XI.
J.Mol.Biol., 431, 2019
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4R91
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2014-12-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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6ZS1
 | | Chaetomium thermophilum CuZn-superoxide dismutase | | Descriptor: | COPPER (II) ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Papageorgiou, A.C, Mohsin, I. | | Deposit date: | 2020-07-15 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Crystal Structure of a Cu,Zn Superoxide Dismutase From the Thermophilic Fungus Chaetomium thermophilum.
Protein Pept.Lett., 28, 2021
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4RC4
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6HK2
 | | Crystal structure of ferric R-state human methemoglobin bound to maleimide-deferoxamine bifunctional chelator (DFO) | | Descriptor: | 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]-~{N}-methyl-propanamide, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Cerutti, G, Savino, C, Montemiglio, L.C, Boffi, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Biodistribution PET/CT Study of Hemoglobin-DFO-89Zr Complex in Healthy and Lung Tumor-Bearing Mice.
Int J Mol Sci, 21, 2020
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5G3M
 | | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | | Descriptor: | 4-BENZYLBENZAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sandmark, J, Bodin, C, Hallberg, K. | | Deposit date: | 2016-04-29 | | Release date: | 2016-09-14 | | Last modified: | 2018-04-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
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8PNC
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7A45
 | | CO-bound sperm whale myoglobin measured by serial femtosecond crystallography | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Mehrabi, P, Schulz, E.C, Buecker, R. | | Deposit date: | 2020-08-19 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison.
Sci Adv, 7, 2021
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7A44
 | | CO-bound sperm whale myoglobin measured by serial synchrotron crystallography | | Descriptor: | CARBON MONOXIDE, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Mehrabi, P, Schulz, E.C, Buecker, R. | | Deposit date: | 2020-08-19 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison.
Sci Adv, 7, 2021
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4QPM
 | | Structure of Bub1 kinase domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Lin, Z.H, Jia, L.Y, Tomchick, D.R, Luo, X.L, Yu, H.T. | | Deposit date: | 2014-06-24 | | Release date: | 2014-10-22 | | Last modified: | 2014-12-24 | | Method: | X-RAY DIFFRACTION (2.202 Å) | | Cite: | Substrate-Specific Activation of the Mitotic Kinase Bub1 through Intramolecular Autophosphorylation and Kinetochore Targeting.
Structure, 22, 2014
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5GJI
 | | PI3K p85 N-terminal SH2 domain/CD28-derived peptide complex | | Descriptor: | GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, SULFATE ION, ... | | Authors: | Inaba, S, Numoto, N, Morii, H, Ogawa, S, Ikura, T, Abe, R, Ito, N, Oda, M. | | Deposit date: | 2016-06-30 | | Release date: | 2016-12-14 | | Last modified: | 2017-05-10 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Crystal Structures and Thermodynamic Analysis Reveal Distinct Mechanisms of CD28 Phosphopeptide Binding to the Src Homology 2 (SH2) Domains of Three Adaptor Proteins
J. Biol. Chem., 292, 2017
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6HMB
 | | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 Gene product) IN COMPLEX WITH the inhibitor CX-4945 (Silmitasertib) | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, CHLORIDE ION, ... | | Authors: | Niefind, K, Lindenblatt, D, Applegate, V.M, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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8PSR
 | | ERK2 covalently bound to SynthRevD-12-opt artificial peptide | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sok, P, Poti, A, Gogl, G, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PSY
 | | ERK2 covelently bound to RU68 cyclohexenone based inhibitor | | Descriptor: | AMP PHOSPHORAMIDATE, Mitogen-activated protein kinase 1, ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate | | Authors: | Sok, P, Poti, A, Remenyi, A, Gogl, G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a Michael acceptor-based cyclic warhead scaffold
To Be Published
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8PT8
 | | JNK1 covalently bound to RU135 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 8, methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
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6HMQ
 | | STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA'; CSNK2A2 GENE PRODUCT) IN COMPLEX WITH THE BENZOTRIAZOLE-TYPE INHIBITOR MB002 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol, ... | | Authors: | Niefind, K, Lindenblatt, D, Applegate, V.M, Jose, J, Le Borgne, M. | | Deposit date: | 2018-09-12 | | Release date: | 2019-03-27 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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6UNI
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6HOU
 | | Human protein kinase CK2 alpha in complex with vanillin | | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Battistutta, R, Lolli, G. | | Deposit date: | 2018-09-18 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biochemical and cellular mechanism of protein kinase CK2 inhibition by deceptive curcumin.
Febs J., 287, 2020
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6ZTB
 | | Crystal Structure of human P-Cadherin EC1_EC2 | | Descriptor: | CALCIUM ION, Cadherin-3, SODIUM ION | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-17 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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8PIW
 | | Crystal structure of Hen Egg White Lysozyme co-crystallized with 10 mM TbXo4-NMet2 | | Descriptor: | 6-[[4-[(6-carboxypyridin-2-yl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid, CHLORIDE ION, Lysozyme C, ... | | Authors: | Alsalman, Z, Girard, E. | | Deposit date: | 2023-06-22 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Influence of Chemical Modifications of the Crystallophore on Protein Nucleating Properties and Supramolecular Interactions Network.
Chemistry, 30, 2024
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6ZTR
 | | Crystal Structure of the anti-human P-Cadherin Fab CQY684 in complex with human P-Cadherin(108-324) | | Descriptor: | CALCIUM ION, CQY684 Fab heavy-chain, CQY684 Fab light-chain, ... | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2020-07-20 | | Release date: | 2021-05-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies.
Mol.Cancer Ther., 20, 2021
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