6HGG
 
 | | Crystal structure of Alpha1-antichymotrypsin variant NewBG-III: a new binding globulin in complex with cortisol | | Descriptor: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione, 1,2-ETHANEDIOL, Alpha-1-antichymotrypsin | | Authors: | Schmidt, K, Muller, Y.A. | | Deposit date: | 2018-08-23 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.787 Å) | | Cite: | NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy.
J.Struct.Biol., 207, 2019
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6HGM
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7ZYK
 | | Compound 9 Bound to CK2alpha | | Descriptor: | 2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2022-05-25 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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4QMM
 | | MST3 IN COMPLEX WITH AT-9283, 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, ACETATE ION, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.852 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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8PTE
 | | Polyoxidovanadate interaction with proteins: crystal structure of lysozyme bound to octadecavanadate ion (structure B) | | Descriptor: | Lysozyme C, NITRATE ION, Polyoxidovanadate complex, ... | | Authors: | Tito, G, Ferraro, G, Merlino, A. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.797 Å) | | Cite: | Stabilization and Binding of [V 4 O 12 ] 4- and Unprecedented [V 20 O 54 (NO 3 )] n- to Lysozyme upon Loss of Ligands and Oxidation of the Potential Drug V IV O(acetylacetonato) 2.
Angew.Chem.Int.Ed.Engl., 62, 2023
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4QMW
 | | MST3 IN COMPLEX WITH PP-121, 1-CYCLOPENTYL-3-(1H-PYRROLO[2,3-B]PYRIDIN-5-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ACETATE ION, ... | | Authors: | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2014-06-16 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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6ZH1
 | | Crystal structure of complex between FH19-20 and FhbA protein from Borrelia hermsii | | Descriptor: | 1,2-ETHANEDIOL, Complement factor H, Factor H-binding protein A, ... | | Authors: | Kogan, K, Kotila, T, Meri, T, Goldman, A. | | Deposit date: | 2020-06-20 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism of Borrelia immune evasion by FhbA-related proteins.
Plos Pathog., 18, 2022
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4QN5
 | | Neuraminidase N5 binds LSTa at the second SIA binding site | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Sun, X, Li, Q, Wu, Y, Liu, Y, Qi, J, Vavricka, C.J, Gao, G.F. | | Deposit date: | 2014-06-17 | | Release date: | 2014-07-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of influenza virus N7: the last piece of the neuraminidase "jigsaw" puzzle.
J.Virol., 88, 2014
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4QFJ
 | | The crystal structure of rat angiogenin-heparin complex | | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, ACETIC ACID, Angiogenin, ... | | Authors: | Yeo, K.J, Hwang, E, Min, K.M, Hwang, K.Y, Jeon, Y.H, Chang, S.I, Cheong, H.K. | | Deposit date: | 2014-05-21 | | Release date: | 2014-08-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | The crystal structure of rat angiogenin-heparin complex
To be Published
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6U02
 | | CryoEM-derived model of NA-63 Fab in complex with N9 Shanghai2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab-63 Heavy Chain, Fab-63 Light Chain, ... | | Authors: | Ward, A.B, Turner, H.L, Zhu, X. | | Deposit date: | 2019-08-13 | | Release date: | 2019-12-04 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.05 Å) | | Cite: | Structural Basis of Protection against H7N9 Influenza Virus by Human Anti-N9 Neuraminidase Antibodies.
Cell Host Microbe, 26, 2019
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6HN8
 | | Structure of BM3 heme domain in complex with troglitazone | | Descriptor: | (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Jeffreys, L, Munro, A.W.M, Leys, D. | | Deposit date: | 2018-09-14 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Oxidation of antidiabetic compounds by cytochrome P450 BM3
To be published
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6U5L
 | | Structure of human ULK4 in complex with an inhibitor | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine, ... | | Authors: | Khamrui, S, Lazarus, M.B. | | Deposit date: | 2019-08-28 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | High-Resolution Structure and Inhibition of the Schizophrenia-Linked Pseudokinase ULK4.
J.Am.Chem.Soc., 142, 2020
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4QGD
 | | Crystal Structure of the Complex of Phospholipase A2 with Gramine derivative at 1.80 A Resolution | | Descriptor: | 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL, Phospholipase A2 VRV-PL-VIIIa | | Authors: | Shukla, P.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2014-05-22 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures and binding studies of the complexes of phospholipase A2 with five inhibitors
Biochim.Biophys.Acta, 1854, 2015
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4QIQ
 | | Crystal structure of D-xylose-proton symporter | | Descriptor: | D-xylose-proton symporter, ZINC ION | | Authors: | Wisedchaisri, G, Park, M, Iadanza, M.G, Zheng, H, Gonen, T. | | Deposit date: | 2014-06-01 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Proton-coupled sugar transport in the prototypical major facilitator superfamily protein XylE.
Nat Commun, 5, 2014
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4QGZ
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6ZOV
 | | ENTEROPEPTIDASE IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 1,2-ETHANEDIOL, 4-carbamimidamidobenzoic acid, Enteropeptidase, ... | | Authors: | Cummings, M.D. | | Deposit date: | 2020-07-07 | | Release date: | 2020-10-21 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Targeting Enteropeptidase with Reversible Covalent Inhibitors To Achieve Metabolic Benefits.
J.Pharmacol.Exp.Ther., 375, 2020
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6HQG
 | | Cytochrome P450-153 from Phenylobacterium zucineum | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Fiorentini, F, Mattevi, A. | | Deposit date: | 2018-09-25 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Extreme Structural Plasticity in the CYP153 Subfamily of P450s Directs Development of Designer Hydroxylases.
Biochemistry, 57, 2018
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7ZIR
 | | Cryo-EM structure of hnRNPDL amyloid fibrils | | Descriptor: | Heterogeneous nuclear ribonucleoprotein D-like | | Authors: | Garcia-Pardo, J, Chaves-Sanjuan, A, Bartolome-Nafria, A, Gil-Garcia, M, Visentin, C, Bolognesi, M, Ricagno, S, Ventura, S. | | Deposit date: | 2022-04-08 | | Release date: | 2022-12-28 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Cryo-EM structure of hnRNPDL-2 fibrils, a functional amyloid associated with limb-girdle muscular dystrophy D3.
Nat Commun, 14, 2023
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4QL3
 | | Crystal Structure of a GDP-bound G12R Oncogenic Mutant of Human GTPase KRas | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hunter, J.C, Manandhar, A, Gurbani, D, Chen, Z, Westover, K.D. | | Deposit date: | 2014-06-10 | | Release date: | 2015-06-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.041 Å) | | Cite: | Biochemical and Structural Analysis of Common Cancer-Associated KRAS Mutations.
Mol Cancer Res., 13, 2015
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5FEK
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4QP6
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4QKJ
 | | Glycosylated form of human LLT1, a ligand for NKR-P1, in this structure forming hexamers | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C-type lectin domain family 2 member D | | Authors: | Skalova, T, Blaha, J, Duskova, J, Koval, T, Stransky, J, Hasek, J, Vanek, O, Dohnalek, J. | | Deposit date: | 2014-06-06 | | Release date: | 2015-03-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Four crystal structures of human LLT1, a ligand of human NKR-P1, in varied glycosylation and oligomerization states
Acta Crystallogr.,Sect.D, 71, 2015
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5FG8
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6ZWP
 | | p38a bound with SR348 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-07-28 | | Release date: | 2020-08-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK.
Eur.J.Med.Chem., 208, 2020
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6HWU
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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