5VQ0
 
 | | Crystal structure of human KRAS G12A mutant in complex with GDP (EDTA soaked) | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-06 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
|
|
5VQ6
 | | Crystal structure of human WT-KRAS in complex with GTP-gamma-S | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GTPase KRas, MAGNESIUM ION | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-08 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
|
|
5VQA
 | | Structure of human TRIP13, ATP-bound form | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Pachytene checkpoint protein 2 homolog | | Authors: | Ye, Q, Corbett, K.D. | | Deposit date: | 2017-05-08 | | Release date: | 2017-06-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | The AAA+ ATPase TRIP13 remodels HORMA domains through N-terminal engagement and unfolding.
EMBO J., 36, 2017
|
|
7CDU
 | | Lysozyme room-temperature structure determined by SS-ROX combined with HAG method, 1700 kGy (3000 images) | | Descriptor: | Lysozyme C, MALONATE ION, SODIUM ION | | Authors: | Hasegawa, K, Baba, S, Kawamura, T, Yamamoto, M, Kumasaka, T. | | Deposit date: | 2020-06-20 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of the data-collection strategy for room-temperature micro-crystallography studied by serial synchrotron rotation crystallography combined with the humid air and glue-coating method.
Acta Crystallogr.,Sect.D, 77, 2021
|
|
8FOW
 | | Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-01-03 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
|
|
7CDT
 | | Lysozyme room-temperature structure determined by SS-ROX combined with HAG method, 830 kGy (3000 images) | | Descriptor: | Lysozyme C, MALONATE ION, SODIUM ION | | Authors: | Hasegawa, K, Baba, S, Kawamura, T, Yamamoto, M, Kumasaka, T. | | Deposit date: | 2020-06-20 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of the data-collection strategy for room-temperature micro-crystallography studied by serial synchrotron rotation crystallography combined with the humid air and glue-coating method.
Acta Crystallogr.,Sect.D, 77, 2021
|
|
7CDS
 | | Lysozyme room-temperature structure determined by SS-ROX combined with HAG method, 420 kGy (3000 images) | | Descriptor: | Lysozyme C, MALONATE ION, SODIUM ION | | Authors: | Hasegawa, K, Baba, S, Kawamura, T, Yamamoto, M, Kumasaka, T. | | Deposit date: | 2020-06-20 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of the data-collection strategy for room-temperature micro-crystallography studied by serial synchrotron rotation crystallography combined with the humid air and glue-coating method.
Acta Crystallogr.,Sect.D, 77, 2021
|
|
7LVH
 | | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND N-[3-METHOXY-4-(1,3-OXAZOL-5-YL)PHENYL]-3-(PROPAN-2-YL)PIPERIDINE-2-CARBOXAMIDE | | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2021-02-25 | | Release date: | 2021-07-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain.
J.Med.Chem., 64, 2021
|
|
8G30
 | |
8FBC
 | | Crystal structure of P450T2 | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Pereira, J.H, Huang, J, Keasling, J, Adams, P.D. | | Deposit date: | 2022-11-29 | | Release date: | 2023-05-10 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Complete integration of carbene-transfer chemistry into biosynthesis.
Nature, 617, 2023
|
|
7CCF
 | | Mechanism insights on steroselective oxidation of phosphorylated ethylphenols with cytochrome P450 CreJ | | Descriptor: | (3-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dong, S, Du, L, Li, S.Y, Feng, Y.G. | | Deposit date: | 2020-06-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis for Selective Oxidation of Phosphorylated Ethylphenols by Cytochrome P450 Monooxygenase CreJ.
Appl.Environ.Microbiol., 87, 2021
|
|
4PQ6
 | |
4PQB
 | |
6DGX
 | | Crystal structure of HIV-1 Protease NL4-3 WT in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
|
|
5Z6O
 | | Crystal structure of Penicillium cyclopium protease | | Descriptor: | CALCIUM ION, phenylmethanesulfonic acid, protease | | Authors: | Ko, T.-P, Koszelak, S, Ng, J, Day, J, Greenwood, A, McPherson, A. | | Deposit date: | 2018-01-24 | | Release date: | 2018-02-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The crystallographic structure of the subtilisin protease from Penicillium cyclopium.
Biochemistry, 36, 1997
|
|
7U5B
 | | Structure of Human KLK5 bound to anti-KLK5 Fab | | Descriptor: | Kallikrein-5, SULFATE ION, anti-KLK5 Fab Heavy Chain, ... | | Authors: | Yin, J, Sudhamsu, J. | | Deposit date: | 2022-03-02 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.371 Å) | | Cite: | Dual antibody inhibition of KLK5 and KLK7 for Netherton syndrome and atopic dermatitis.
Sci Transl Med, 14, 2022
|
|
6JWA
 | | Crystal structure of CK2a1 with 5-iodotubercidin | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, Casein kinase II subunit alpha | | Authors: | Tsuyuguchi, M, Kinoshita, T. | | Deposit date: | 2019-04-19 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.781 Å) | | Cite: | A promiscuous kinase inhibitor delineates the conspicuous structural features of protein kinase CK2a1.
Acta Crystallogr.,Sect.F, 75, 2019
|
|
6DH6
 | | Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
|
|
8FYO
 | | MicroED structure of Proteinase K from lamellae milled from multiple plasma sources | | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K | | Authors: | Martynowycz, M.W, Shiriaeva, A, Clabbers, M.T.B, Nicolas, W.J, Weaver, S.J, Hattne, J, Gonen, T. | | Deposit date: | 2023-01-26 | | Release date: | 2023-05-24 | | Method: | ELECTRON CRYSTALLOGRAPHY (1.39 Å) | | Cite: | A robust approach for MicroED sample preparation of lipidic cubic phase embedded membrane protein crystals.
Nat Commun, 14, 2023
|
|
8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
|
|
5VVM
 | |
6KAV
 | | Carbonmonoxy human hemoglobin A in the R2 quaternary structure at 140 K: Light | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Shibayama, N, Park, S.Y, Ohki, M, Sato-Tomita, A. | | Deposit date: | 2019-06-24 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Direct observation of ligand migration within human hemoglobin at work.
Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
5VWS
 | | Ligand free structure of Cytochrome P450 TbtJ1 | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Gober, J.G, Ghodge, S.V, Brustad, E.M, Bowers, A.A. | | Deposit date: | 2017-05-22 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.411 Å) | | Cite: | P450-Mediated Non-natural Cyclopropanation of Dehydroalanine-Containing Thiopeptides.
ACS Chem. Biol., 12, 2017
|
|
5VRT
 | | Nonheme Iron Replacement in a Biosynthetic Nitric Oxide Reductase Model Performing O2 Reduction to Water: Co-bound FeBMb | | Descriptor: | COBALT (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Reed, J, Shi, Y, Zhu, Q, Chakraborty, S, Mirs, E.N, Petrik, I.D, Bhagi-Damodaran, A, Ross, M, Moenne-Loccoz, P, Zhang, Y, Lu, Y. | | Deposit date: | 2017-05-11 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.995 Å) | | Cite: | Manganese and Cobalt in the Nonheme-Metal-Binding Site of a Biosynthetic Model of Heme-Copper Oxidase Superfamily Confer Oxidase Activity through Redox-Inactive Mechanism.
J. Am. Chem. Soc., 139, 2017
|
|
8FUJ
 | | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
|
|
