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7MBJ	Crystal structure of cGMP dependent protein kinase I alpha (PKG I alpha)CNB-A domain with R177Q mutation Descriptor: cGMP-dependent protein kinase 1 Authors: Kim, J.J, Casteel, D.E, Kim, C. Deposit date: 2021-03-31 Release date: 2022-05-11 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.26 Å) Cite: An auto-inhibited state of protein kinase G and implications for selective activation. Elife, 11, 2022
8JYI	Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with laccaic acid E Descriptor: 7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid, MANGANESE (II) ION, Pol protein,Pol protein,Ribonuclease H, ... Authors: Ito, Y, Lu, H, Kitajima, M, Ishikawa, H, Nakata, Y, Iwatani, Y, Hoshino, T. Deposit date: 2023-07-03 Release date: 2023-08-16 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.92 Å) Cite: Sticklac-Derived Natural Compounds Inhibiting RNase H Activity of HIV-1 Reverse Transcriptase. J.Nat.Prod., 86, 2023
7V0Z	Factor XIa in Complex with Compound 2a Descriptor: Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate Authors: Shaffer, P.L, Spurlino, J, Milligan, C.M. Deposit date: 2022-05-11 Release date: 2022-08-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
6L20	Crystal structure of CK2a2 with hematein Descriptor: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, CHLORIDE ION, Casein kinase II subunit alpha' Authors: Tsuyuguchi, M, Kinoshita, T. Deposit date: 2019-10-02 Release date: 2020-02-26 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (3.08735132 Å) Cite: Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
8JQV	Hen egg-white lysozyme solved from 1D fixed target delivery system Descriptor: Lysozyme C Authors: Kim, J, Park, S, Park, J. Deposit date: 2023-06-15 Release date: 2023-09-20 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.83 Å) Cite: Application of Micro-Tubing Reeling System to Serial Femtosecond Crystallography Photonics, 2024
6B0P	Zinc finger Domain of WT1(-KTS form) with 12+1mer Oligonucleotide with 3' Triplet GGT Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(P*AP*CP*CP*CP*TP*CP*CP*CP*AP*CP*GP*C)-3'), DNA (5'-D(P*GP*CP*GP*TP*GP*GP*GP*AP*GP*GP*GP*T)-3'), ... Authors: Horton, J.R, Cheng, X. Deposit date: 2017-09-14 Release date: 2018-01-03 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.077 Å) Cite: Role for first zinc finger of WT1 in DNA sequence specificity: Denys-Drash syndrome-associated WT1 mutant in ZF1 enhances affinity for a subset of WT1 binding sites. Nucleic Acids Res., 46, 2018
7V16	Factor XIa in Complex with Compound 2j Descriptor: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain Authors: Shaffer, P.L, Milligan, C.M. Deposit date: 2022-05-11 Release date: 2022-08-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.505 Å) Cite: Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
6B0V	Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C Descriptor: 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one, CALCIUM ION, GTPase KRas, ... Authors: Hansen, R, Peters, U, Babbar, A, Chen, Y, Feng, J, Janes, M.R, Li, L.-S, Ren, P, Liu, Y, Zarrinkar, P.P. Deposit date: 2017-09-15 Release date: 2018-05-16 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.29 Å) Cite: The reactivity-driven biochemical mechanism of covalent KRASG12Cinhibitors. Nat. Struct. Mol. Biol., 25, 2018
6B16	P21-activated kinase 1 in complex with a 4-azaindole inhibitor Descriptor: N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1 Authors: Rouge, L, Wang, W. Deposit date: 2017-09-16 Release date: 2017-10-25 Method: X-RAY DIFFRACTION (2.285 Å) Cite: Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
7V11	Factor XIa in Complex with Compound 2e Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain Authors: Shaffer, P.L, Milligan, C.M. Deposit date: 2022-05-11 Release date: 2022-08-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.472 Å) Cite: Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
6AMX	Crystal Structure of Nucelotide Binding Domain of O-antigen polysaccharide ABC-transporter Descriptor: 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ABC transporter Authors: Zimmer, J, Bi, Y. Deposit date: 2017-08-11 Release date: 2017-11-29 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Architecture of a channel-forming O-antigen polysaccharide ABC transporter. Nature, 553, 2018
5JB5	A simplified BPTI variant containing 22 alanines out of 58 residues Descriptor: Pancreatic trypsin inhibitor, SULFATE ION Authors: Islam, M.M. Deposit date: 2016-04-13 Release date: 2017-04-19 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Crystal structures of highly simplified BPTIs provide insights into hydration-driven increase of unfolding enthalpy Sci Rep, 7, 2017
7V15	Factor XIa in Complex with Compound 2i Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain Authors: Shaffer, P.L, Cedervall, P, Milligan, C.M. Deposit date: 2022-05-11 Release date: 2022-08-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.679 Å) Cite: Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
7V10	Factor XIa in Complex with Compound 2d Descriptor: CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate Authors: Shaffer, P.L, Spurlino, J, Milligan, C.M. Deposit date: 2022-05-11 Release date: 2022-08-03 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.798 Å) Cite: Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
5JD7	PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with PET-cGMP Descriptor: 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one, cGMP-dependent protein kinase 1 Authors: Campbell, J.C, Sankaran, B, Kim, C.W. Deposit date: 2016-04-15 Release date: 2017-08-09 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.749 Å) Cite: Structural Basis of Analog Specificity in PKG I and II. ACS Chem. Biol., 12, 2017
6AT8	1.1 Angstrom Resolution Structure of Human Cellular Retinol-Binding Protein IV Descriptor: DI(HYDROXYETHYL)ETHER, GLYCEROL, Retinoid-binding protein 7 Authors: Silvaroli, J.A, Pleshinger, M.J, Kiser, P.D, Golczak, M. Deposit date: 2017-08-28 Release date: 2017-09-06 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.105 Å) Cite: 1.1 Angstrom Resolution Structure of Human Cellular Retinol-Binding Protein IV To Be Published
6KUX	Crystal structures of the alpha2A adrenergic receptor in complex with an antagonist RSC. Descriptor: (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine, CITRATE ANION, DI(HYDROXYETHYL)ETHER, ... Authors: Qu, L, Zhou, Q.T, Wu, D, Zhao, S.W. Deposit date: 2019-09-02 Release date: 2019-12-04 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Crystal structures of the alpha2A adrenergic receptor in complex with an antagonist RSC. To Be Published
6LBO	Cryo-EM structure of echovirus 11 empty particle at pH 7.4 Descriptor: Capsid protein VP1, Capsid protein VP2, Capsid protein VP3 Authors: Liu, S, Gao, F.G. Deposit date: 2019-11-14 Release date: 2020-10-07 Last modified: 2024-03-27 Method: ELECTRON MICROSCOPY (3.18 Å) Cite: Molecular and structural basis of Echovirus 11 infection by using the dual-receptor system of CD55 and FcRn. Chin.Sci.Bull., 2020
8DMY	Cryo-EM structure of cardiac muscle alpha-actin Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, alpha cardiac muscle 1, ... Authors: Arora, A.S, Huang, H.L, Heissler, S.M, Chinthalapudi, K. Deposit date: 2022-07-09 Release date: 2023-04-12 Method: ELECTRON MICROSCOPY (3.07 Å) Cite: Structural insights into actin isoforms. Elife, 12, 2023
6AVL	Orthorhombic Trypsin (295 K) in the presence of 50% xylose Descriptor: BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... Authors: Juers, D.H. Deposit date: 2017-09-02 Release date: 2017-09-20 Last modified: 2020-07-29 Method: X-RAY DIFFRACTION (2 Å) Cite: The impact of cryosolution thermal contraction on proteins and protein crystals: volumes, conformation and order. Acta Crystallogr D Struct Biol, 74, 2018
7V2G	The 0.98 angstrom structure of the human FABP3 Y19F mutant complexed with palmitic acid Descriptor: Fatty acid-binding protein, heart, HEXAETHYLENE GLYCOL, ... Authors: Sugiyama, S, Takahashi, J, Matsuoka, S, Tsuchikawa, H, Sonoyama, M, Inoue, Y, Hayashi, F, Murata, M. Deposit date: 2021-08-09 Release date: 2022-08-10 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (0.98 Å) Cite: The 0.98 angstrom structure of the human FABP3 Y19F mutant complexed with palmitic acid To Be Published
5J5J	Crystal structure of a chimera of human Desmocollin-2 EC1 and human Desmoglein-2 EC2-EC5 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: Brasch, J, Harrison, O.J, Shapiro, L. Deposit date: 2016-04-02 Release date: 2016-06-22 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (3.29 Å) Cite: Structural basis of adhesive binding by desmocollins and desmogleins. Proc.Natl.Acad.Sci.USA, 113, 2016
5JFU	HIV-1 wild Type protease with GRL-007-14A (a Adamantane P1-Ligand with bis-THF in P2 and benzylamine in P1') Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, Protease Authors: Wang, Y.-F, Agniswamy, J, Weber, I.T. Deposit date: 2016-04-19 Release date: 2016-09-21 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation. J.Med.Chem., 59, 2016
7MAA	HIV-1 Protease (I84V) in Complex with UMass10 Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, Protease, SULFATE ION Authors: Lockbaum, G.J, Schiffer, C.A. Deposit date: 2021-03-31 Release date: 2022-11-09 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.933 Å) Cite: HIV-1 Protease (I84V) in Complex with UMass10 To Be Published
7MAR	Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease Authors: Lockbaum, G.J, Schiffer, C.A. Deposit date: 2021-03-31 Release date: 2022-11-09 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV To Be Published

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