6U9S
 
 | | Crystal structure of human CD81 large extracellular loop in complex with 5A6 Fab | | Descriptor: | 5A6 FAB Heavy Chain, 5A6 FAB Light Chain, CD81 antigen, ... | | Authors: | Susa, K.J, Seegar, T.C.M, Blacklow, S.C.B, Kruse, A.C. | | Deposit date: | 2019-09-09 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A dynamic interaction between CD19 and the tetraspanin CD81 controls B cell co-receptor trafficking.
Elife, 9, 2020
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6IMT
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-23 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.483 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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8FCD
 | | HIV-1 Reverse Transcriptase in complex with 6-membered bicyclic core NNRTI | | Descriptor: | 4-[(8-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2022-12-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties.
J.Med.Chem., 66, 2023
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8C3Z
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7AQ5
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583N | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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8FCE
 | | HIV-1 Reverse Transcriptase in complex with 7-membered bicyclic core NNRTI | | Descriptor: | 4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile, L(+)-TARTARIC ACID, p51 RT, ... | | Authors: | Lansdon, E.B. | | Deposit date: | 2022-12-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Design and Synthesis of Novel HIV-1 NNRTIs with Bicyclic Cores and with Improved Physicochemical Properties.
J.Med.Chem., 66, 2023
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7AQ6
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583F | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.514 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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7AQ7
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583Y | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.608 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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1BAF
 | | 2.9 ANGSTROMS RESOLUTION STRUCTURE OF AN ANTI-DINITROPHENYL-SPIN-LABEL MONOCLONAL ANTIBODY FAB FRAGMENT WITH BOUND HAPTEN | | Descriptor: | IGG1-KAPPA AN02 FAB (HEAVY CHAIN), IGG1-KAPPA AN02 FAB (LIGHT CHAIN), N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE | | Authors: | Leahy, D.J, Brunger, A.T, Fox, R.O, Hynes, T.R. | | Deposit date: | 1992-01-16 | | Release date: | 1994-01-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | 2.9 A resolution structure of an anti-dinitrophenyl-spin-label monoclonal antibody Fab fragment with bound hapten.
J.Mol.Biol., 221, 1991
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6E6X
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 1-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxy-2-methylpyridin-4(1H)-one | | Descriptor: | 1,2-ETHANEDIOL, 5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one, MANGANESE (II) ION, ... | | Authors: | Dick, B.L, Morrison, C.N, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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6ALC
 | | CREBBP bromodomain in complex with Cpd 4 (1-(1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1,2-ETHANEDIOL, 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one, CREB-binding protein, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-08-07 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.391 Å) | | Cite: | Design and synthesis of a biaryl series as inhibitors for the bromodomains of CBP/P300.
Bioorg. Med. Chem. Lett., 28, 2018
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7AQ3
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583D | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.639 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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7AQ4
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583E | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.708 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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4QF9
 | | Structure of GluK1 ligand-binding domain (S1S2) in complex with (S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid at 2.28 A resolution | | Descriptor: | (2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Kristensen, C.M, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2014-05-20 | | Release date: | 2015-04-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Binding Mode of an alpha-Amino Acid-Linked Quinoxaline-2,3-dione Analogue at Glutamate Receptor Subtype GluK1.
ACS Chem Neurosci, 6, 2015
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7APY
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, D576A | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.778 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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7AQ0
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, D576A/S550A | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.584 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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5I5U
 | | X-RAY CRYSTAL STRUCTURE AT 2.40A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDRONAPHTHALENYL COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | 1,2-ETHANEDIOL, 2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.404 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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7AQ2
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583A | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.683 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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7AQ9
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583W | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.585 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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5A01
 | | O-GlcNAc transferase from Drososphila melanogaster | | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, O-GLYCOSYLTRANSFERASE | | Authors: | Mariappa, D, Zheng, X, Schimpl, M, Raimi, O, Rafie, K, Ferenbach, A.T, Mueller, H.J, van Aalten, D.M.F. | | Deposit date: | 2015-04-15 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Dual functionality of O-GlcNAc transferase is required for Drosophila development.
Open Biol, 5, 2015
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5A5G
 | | Crystal structure of FTHFS2 from T.acetoxydans Re1 | | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMATE--TETRAHYDROFOLATE LIGASE, GLYCEROL, ... | | Authors: | Bergdahl, R, Jacobson, F, Muller, B, Mikkelsen, N, Schurer, A, Sandgren, M. | | Deposit date: | 2015-06-17 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization, Crystallization and Three- Dimensional Structures of Formyltetrahydrofolate Synthetase (Fthfs) from the Syntrophic Acetate Oxidising Bacterium Tepidanaerobacter Acetatoxydans Re1
To be Published
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6J1F
 | | Crystal structure of HypX from Aquifex aeolicus in complex with Tetrahydrofolic acid | | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, COENZYME A, GLYCEROL, ... | | Authors: | Muraki, N, Aono, S. | | Deposit date: | 2018-12-28 | | Release date: | 2019-11-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural characterization of HypX responsible for CO biosynthesis in the maturation of NiFe-hydrogenase.
Commun Biol, 2, 2019
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6PJI
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-43 | | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | | 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 (1.9 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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7B62
 | | Crystal structure of SARS-CoV-2 spike protein N-terminal domain in complex with biliverdin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pye, V.E, Rosa, A, Roustan, C, Cherepanov, P. | | Deposit date: | 2020-12-07 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | SARS-CoV-2 can recruit a heme metabolite to evade antibody immunity.
Sci Adv, 7, 2021
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6PJK
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-29 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]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 (2.002 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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