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6JVY	Crystal structure of RBM38 in complex with single-stranded DNA Descriptor: DNA (5'-D(*TP*GP*TP*GP*TP*GP*TP*GP*TP*GP*TP*G)-3'), RNA-binding protein 38, SULFATE ION Authors: Qian, K, Li, M, Wang, J, Zhang, M, Wang, M. Deposit date: 2019-04-17 Release date: 2020-01-01 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.003 Å) Cite: Structural basis for mRNA recognition by human RBM38. Biochem.J., 477, 2020
8D39	The crystal structure of WT CYP199A4 bound to 4-benzoylbenzoic acid Descriptor: 4-benzoylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... Authors: Podgorski, M.N, Bell, S.G. Deposit date: 2022-06-01 Release date: 2023-01-04 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.268 Å) Cite: Enabling Aromatic Hydroxylation in a Cytochrome P450 Monooxygenase Enzyme through Protein Engineering. Chemistry, 28, 2022
7LEC	HIV-1 Protease WT (NL4-3) in Complex with PU3 (LR3-69) Descriptor: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.94 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
7LEG	HIV-1 Protease WT (NL4-3) in Complex with PU8 (LR4-06) Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.96 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
7LE6	HIV-1 Protease WT (NL4-3) 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, 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.962 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
7TO5	HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] Descriptor: (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... Authors: Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. Deposit date: 2022-01-23 Release date: 2022-03-02 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands. Chemmedchem, 17, 2022
7TO6	HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] Descriptor: (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... Authors: Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. Deposit date: 2022-01-23 Release date: 2022-03-02 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.21 Å) Cite: Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands. Chemmedchem, 17, 2022
7LEA	HIV-1 Protease WT (NL4-3) in Complex with PU1 (LR3-46) Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
7LE5	HIV-1 Protease WT (NL4-3) in Complex with UMass9 Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, Protease, 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.863 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
7LE9	HIV-1 Protease WT (NL4-3) in Complex with PD5 (LR4-22) Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.797 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
7LEI	HIV-1 Protease WT (NL4-3) in Complex with PU10 (LR4-07) Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.943 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
8IEB	Cryo-EM structure of GPR156 of GPR156-miniGo-scFv16 complex (local refine) Descriptor: Probable G-protein coupled receptor 156, [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate Authors: Shin, J, Park, J, Cho, Y. Deposit date: 2023-02-15 Release date: 2024-02-14 Last modified: 2024-05-01 Method: ELECTRON MICROSCOPY (3.03 Å) Cite: Constitutive activation mechanism of a class C GPCR. Nat.Struct.Mol.Biol., 31, 2024
6JZS	Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan in complex with Pyridine Descriptor: (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... Authors: Stanfield, J.K, Omura, K, Matsumoto, A, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. Deposit date: 2019-05-03 Release date: 2020-03-18 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.68 Å) Cite: Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain. Angew.Chem.Int.Ed.Engl., 59, 2020
6A4P	HEWL crystals soaked in 2.5M GuHCl for 40 minutes Descriptor: CHLORIDE ION, GUANIDINE, Lysozyme C, ... Authors: Tushar, R, Kini, R.M, Koh, C.Y, Hosur, M.V. Deposit date: 2018-06-20 Release date: 2019-03-13 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.76 Å) Cite: X-ray crystallographic analysis of time-dependent binding of guanidine hydrochloride to HEWL: First steps during protein unfolding. Int. J. Biol. Macromol., 122, 2019
6A9O	Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis Descriptor: 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid, DIMETHYL SULFOXIDE, Dihydrogen tetrasulfide, ... Authors: Manjula, R, Padmanabhan, B. Deposit date: 2018-07-14 Release date: 2019-07-17 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis. J.Biomol.Struct.Dyn., 37, 2019
7LE3	HIV-1 Protease WT (NL4-3) in Complex with UMass5 Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.87 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
7LE7	HIV-1 Protease WT (NL4-3) in Complex with GS-8374 Descriptor: DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease, 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.978 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
8IK5	Transcription factor LMX1a homeobox domain in complex with Wnt1 promoter Descriptor: DNA (5'-D(*CP*CP*AP*TP*AP*TP*TP*TP*AP*AP*TP*CP*TP*TP*C)-3'), DNA (5'-D(*GP*GP*AP*AP*GP*AP*TP*TP*AP*AP*AP*TP*AP*TP*G)-3'), GLYCEROL, ... Authors: Lv, M.Q, Lin, L.Q. Deposit date: 2023-02-28 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (1.989 Å) Cite: Structural insights into the recognition of the A/T-rich motif in target gene promoters by the LMX1a homeobox domain Febs J., 2024
7LED	HIV-1 Protease WT (NL4-3) in Complex with PU4 (LR2-78) Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.996 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
6K2V	Crystal structure of proteinase K from Engyodontium album Descriptor: CALCIUM ION, NITRATE ION, Proteinase K Authors: Sugahara, M, Motomura, K, Numata, K. Deposit date: 2019-05-15 Release date: 2020-05-20 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Crystal structure of proteinase K from Engyodontium album To Be Published
8IEP	Cryo-EM structure of GPR156C/D of G-protein free GPR156 (local refine) Descriptor: Probable G-protein coupled receptor 156, [(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-octadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate Authors: Shin, J, Park, J, Cho, Y. Deposit date: 2023-02-15 Release date: 2024-02-14 Last modified: 2024-05-01 Method: ELECTRON MICROSCOPY (2.61 Å) Cite: Constitutive activation mechanism of a class C GPCR. Nat.Struct.Mol.Biol., 31, 2024
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
7LEB	HIV-1 Protease WT (NL4-3) in Complex with PU2 (LR2-79) Descriptor: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}butyl]phenoxy}methyl)phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.89 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
6AD5	Crystal Structure of HEWL in complex with TEMED (in the aroma form) after 24 hours under fibrillation conditions Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... Authors: Seraj, Z, Seyedarabi, A. Deposit date: 2018-07-30 Release date: 2019-08-14 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.75 Å) Cite: The aroma of TEMED as an activation and stabilizing signal for the antibacterial enzyme HEWL. Plos One, 15, 2020
7LEH	HIV-1 Protease WT (NL4-3) in Complex with PU9 (LR2-80) Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate 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: 2021-01-14 Release date: 2022-01-26 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2 Å) Cite: HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published

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