5Y13
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6WNF
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5YC6
| The crystal structure of uPA in complex with 4-Bromobenzylamirne at pH4.6 | Descriptor: | 1-(4-BROMOPHENYL)METHANAMINE, SULFATE ION, TRIETHYLENE GLYCOL, ... | Authors: | Jiang, L.G, Zhang, X, Huang, M.D. | Deposit date: | 2017-09-06 | Release date: | 2018-10-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Halogen bonding for the design of inhibitors by targeting the S1 pocket of serine proteases Rsc Adv, 8, 2018
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6PIM
| Crystal Structure of Human Protocadherin-1 EC3-4 | Descriptor: | CALCIUM ION, Protocadherin-1 | Authors: | Modak, D, Sotomayor, M. | Deposit date: | 2019-06-26 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Identification of an adhesive interface for the non-clustered delta 1 protocadherin-1 involved in respiratory diseases. Commun Biol, 2, 2019
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5YCH
| Ancestral myoglobin aMbWb of Basilosaurus relative (monophyly) | Descriptor: | Ancestral myoglobin aMbWb of Basilosaurus relative (monophyly), PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Isogai, Y, Imamura, H, Nakae, S, Sumi, T, Takahashi, K, Nakagawa, T, Tsuneshige, A, Shirai, T. | Deposit date: | 2017-09-07 | Release date: | 2018-09-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.354 Å) | Cite: | Tracing whale myoglobin evolution by resurrecting ancient proteins. Sci Rep, 8, 2018
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5Y4T
| Crystal structure of Trx domain of Grx3 from Saccharomyces cerevisiae | Descriptor: | GLYCEROL, Glutaredoxin | Authors: | Chi, C.B, Tang, Y.J, Zhang, J.H, Dai, Y.N, Abdalla, M, Chen, Y.X, Zhou, C.Z. | Deposit date: | 2017-08-05 | Release date: | 2018-08-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural and Biochemical Insights into the Multiple Functions of Yeast Grx3. J.Mol.Biol., 430, 2018
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6PJD
| HIV-1 Protease NL4-3 WT in Complex with LR2-32 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.892 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PJM
| HIV-1 Protease NL4-3 WT in Complex with LR2-35 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PKL
| MicroED structure of proteinase K from an uncoated, single lamella at 2.59A resolution (#7) | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Zhao, W, Hattne, J, Jensen, G.J, Gonen, T. | Deposit date: | 2019-06-29 | Release date: | 2019-09-04 | Last modified: | 2019-12-18 | Method: | ELECTRON CRYSTALLOGRAPHY (2.59 Å) | Cite: | Qualitative Analyses of Polishing and Precoating FIB Milled Crystals for MicroED. Structure, 27, 2019
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6PKT
| MicroED structure of proteinase K from merging low-dose, platinum pre-coated lamellae at 1.85A resolution (LDPT) | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Zhao, W, Hattne, J, Jensen, G.J, Gonen, T. | Deposit date: | 2019-06-29 | Release date: | 2019-09-04 | Last modified: | 2019-12-18 | Method: | ELECTRON CRYSTALLOGRAPHY (1.85 Å) | Cite: | Qualitative Analyses of Polishing and Precoating FIB Milled Crystals for MicroED. Structure, 27, 2019
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6Y7W
| Fragment KCL_1337 in complex with MAP kinase p38-alpha | Descriptor: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6P8X
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6YCU
| Fragment KCL_K777 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-19 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6Y9R
| Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2 | Descriptor: | ACETATE ION, GLYCEROL, Glycogen synthase kinase-3 beta, ... | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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6P9A
| HIV-1 Protease multiple mutant PRS5B 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, HIV-1 Protease, PHOSPHATE ION | Authors: | Kneller, D.W, Agniswamy, J, Weber, I.T. | Deposit date: | 2019-06-10 | Release date: | 2020-04-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Highly drug-resistant HIV-1 protease reveals decreased intra-subunit interactions due to clusters of mutations. Febs J., 287, 2020
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5YBJ
| Structure of apo KANK1 ankyrin domain | Descriptor: | GLYCEROL, KN motif and ankyrin repeat domain-containing protein 1 | Authors: | Guo, Q, Liao, S, Min, J, Xu, C, Structural Genomics Consortium (SGC) | Deposit date: | 2017-09-05 | Release date: | 2017-12-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.341 Å) | Cite: | Structural basis for the recognition of kinesin family member 21A (KIF21A) by the ankyrin domains of KANK1 and KANK2 proteins. J. Biol. Chem., 293, 2018
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6P9O
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5Y5E
| Crystal structure of phospholipase A2 with inhibitor | Descriptor: | 2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | Deposit date: | 2017-08-08 | Release date: | 2018-06-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2group IIE Sci Rep, 7, 2017
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6YNC
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-methylisoquinoline-5-sulfonamide | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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5Y5L
| Time-resolved SFX structure of cytochrome P450nor: dark-2 data in the absence of NADH (resting state) | Descriptor: | NADP nitrous oxide-forming nitric oxide reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Tosha, T, Nomura, T, Nishida, T, Saeki, N, Okubayashi, K, Yamagiwa, R, Sugahara, M, Nakane, T, Yamashita, K, Hirata, K, Ueno, G, Kimura, T, Hisano, T, Muramoto, K, Sawai, H, Takeda, H, Mizohata, E, Yamashita, A, Kanematsu, Y, Takano, Y, Nango, E, Tanaka, R, Nureki, O, Ikemoto, Y, Murakami, H, Owada, S, Tono, K, Yabashi, M, Yamamoto, M, Ago, H, Iwata, S, Sugimoto, H, Shiro, Y, Kubo, M. | Deposit date: | 2017-08-09 | Release date: | 2017-12-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate. Nat Commun, 8, 2017
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6PDP
| Human PIM1 bound to benzothiophene inhibitor 379 | Descriptor: | 5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide, Peptide, SULFATE ION, ... | Authors: | Godoi, P.H.C, Sriranganadane, D, Santiago, A.S, Fala, A.M, Ramos, P.Z, Mascarello, A, Segretti, N, Azevedo, H, Guimaraes, C.R.W, Arruda, P, Elkins, J.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2019-06-19 | Release date: | 2019-07-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Human PIM1 To Be Published
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6YG2
| Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-27 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6YOB
| Structure of Lysozyme from COC IMISX setup collected by rotation serial crystallography on crystals prelocated by 2D X-ray phase-contrast imaging | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, ACETIC ACID, BROMIDE ION, ... | Authors: | Huang, C.-Y, Martiel, I, Villanueva-Perez, P, Panepucci, E, Caffrey, M, Wang, M. | Deposit date: | 2020-04-14 | Release date: | 2020-11-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Low-dose in situ prelocation of protein microcrystals by 2D X-ray phase-contrast imaging for serial crystallography. Iucrj, 7, 2020
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6PJG
| HIV-1 Protease NL4-3 WT in Complex with LR3-97 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3 | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PKN
| MicroED structure of proteinase K from an unpolished, platinum-coated, single lamella at 2.08A resolution (#9) | Descriptor: | Proteinase K | Authors: | Martynowycz, M.W, Zhao, W, Hattne, J, Jensen, G.J, Gonen, T. | Deposit date: | 2019-06-29 | Release date: | 2019-09-04 | Last modified: | 2019-12-18 | Method: | ELECTRON CRYSTALLOGRAPHY (2.08 Å) | Cite: | Qualitative Analyses of Polishing and Precoating FIB Milled Crystals for MicroED. Structure, 27, 2019
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