3OXC
 
 | | Wild Type HIV-1 Protease with Antiviral Drug Saquinavir | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, FORMIC ACID, Protease, ... | | Authors: | Kovalevsky, A.Y, Wang, Y.-F, Tie, Y, Weber, I.T. | | Deposit date: | 2010-09-21 | | Release date: | 2010-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir
Proteins, 67, 2007
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7UAZ
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
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7UAY
 | | Crystal structure of human CYP3A4 with the caged inhibitor | | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-14 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy.
Inorg.Chem., 61, 2022
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5K5S
 | | Crystal structure of the active form of human calcium-sensing receptor extracellular domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Extracellular calcium-sensing receptor, ... | | Authors: | Geng, Y, Mosyak, L, Kurinov, I, Zuo, H, Sturchler, E, Cheng, T.C, Subramanyam, P, Brown, A.P, Brennan, S.C, Mun, H.-C, Bush, M, Chen, Y, Nguyen, T, Cao, B, Chang, D, Quick, M, Conigrave, A, Colecraft, H.M, McDonald, P, Fan, Q.R. | | Deposit date: | 2016-05-23 | | Release date: | 2016-08-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural mechanism of ligand activation in human calcium-sensing receptor.
Elife, 5, 2016
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8QH1
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6Y49
 | | Crystal structure of the paraoxon-modified A.17kappa antibody FAB fragment | | Descriptor: | A.17kappa antibody FAB fragment - Heavy Chain, A.17kappa antibody FAB fragment - Light Chain, DIETHYL PHOSPHONATE | | Authors: | Chatziefthimiou, S, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | | Deposit date: | 2020-02-19 | | Release date: | 2020-09-16 | | Last modified: | 2020-09-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5KD8
 | | BT_4244 metallopeptidase in complex with Tn antigen. | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Metallopeptidase, NICKEL (II) ION, ... | | Authors: | Noach, I, Boraston, A.B. | | Deposit date: | 2016-06-07 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Recognition of protein-linked glycans as a determinant of peptidase activity.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5KDV
 | | IMPa metallopeptidase from Pseudomonas aeruginosa | | Descriptor: | 1,2-ETHANEDIOL, Metallopeptidase, SULFATE ION, ... | | Authors: | Noach, I, Boraston, A.B. | | Deposit date: | 2016-06-08 | | Release date: | 2017-01-11 | | Last modified: | 2017-02-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Recognition of protein-linked glycans as a determinant of peptidase activity.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5KDL
 | | Crystal structure of the 4 alanine insertion variant of the Gi alpha1 subunit bound to GTPgammaS | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Guanine nucleotide-binding protein G(i) subunit alpha-1, MAGNESIUM ION | | Authors: | Kaya, A.I, Lokits, A.D, Gilbert, J, Iverson, T.M, Meiler, J, Hamm, H.E. | | Deposit date: | 2016-06-08 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.665 Å) | | Cite: | A Conserved Hydrophobic Core in G alpha i1 Regulates G Protein Activation and Release from Activated Receptor.
J.Biol.Chem., 291, 2016
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5KDX
 | | IMPa metallopeptidase in complex with T-antigen | | Descriptor: | 1,2-ETHANEDIOL, Metallopeptidase, PHOSPHATE ION, ... | | Authors: | Noach, I, Boraston, A.B. | | Deposit date: | 2016-06-08 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Recognition of protein-linked glycans as a determinant of peptidase activity.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1W4C
 | | P4 protein from Bacteriophage PHI12 apo state | | Descriptor: | NTPASE P4 | | Authors: | Mancini, E.J, Kainov, D.E, Grimes, J.M, Tuma, R, Bamford, D.H, Stuart, D.I. | | Deposit date: | 2004-07-22 | | Release date: | 2004-11-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Atomic Snapshots of an RNA Packaging Motor Reveal Conformational Changes Linking ATP Hydrolysis to RNA Translocation
Cell(Cambridge,Mass.), 118, 2004
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6Y1N
 | | Crystal structure of the phosphonate-modified A.5 antibody FAB fragment | | Descriptor: | 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE, FAB A.5 Heavy chain, FAB A.5 Light Chain | | Authors: | Chatziefthimiou, S, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | | Deposit date: | 2020-02-12 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5GYJ
 | | Structure of catalytically active sortase from Clostridium difficile | | Descriptor: | Putative peptidase C60B, sortase B | | Authors: | Yin, J.-C, Fei, C.-H, Hsiao, Y.-Y, Nix, J.C, Huang, I.-H, Wang, S. | | Deposit date: | 2016-09-22 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural Insights into Substrate Recognition by Clostridium difficile Sortase.
Front Cell Infect Microbiol, 6, 2016
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3CYL
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2QBX
 | | EphB2/SNEW Antagonistic Peptide Complex | | Descriptor: | Ephrin type-B receptor 2, SULFATE ION, antagonistic peptide | | Authors: | Chrencik, J.E, Brooun, A, Recht, M.I, Nicola, G, Pasquale, E.B, Kuhn, P, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D) | | Deposit date: | 2007-06-18 | | Release date: | 2007-11-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition.
J.Biol.Chem., 282, 2007
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8SBI
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5KDW
 | | IMPa metallopeptidase from Pseudomonas aeruginosa | | Descriptor: | 1,2-ETHANEDIOL, Metallopeptidase, PHOSPHATE ION, ... | | Authors: | Noach, I, Boraston, A.B. | | Deposit date: | 2016-06-08 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Recognition of protein-linked glycans as a determinant of peptidase activity.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5KDS
 | | ZmpB metallopeptidase in complex with an O-glycopeptide (a2,6-sialylated core-3 pentapeptide). | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-alpha-D-galactopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Noach, I, Ficko-Blean, E, Stuart, C, Boraston, A.B. | | Deposit date: | 2016-06-08 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Recognition of protein-linked glycans as a determinant of peptidase activity.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7UFD
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | (2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-22 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment.
Int J Mol Sci, 23, 2022
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7UFC
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-03-22 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment.
Int J Mol Sci, 23, 2022
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1UYU
 | | Xenon COMPLEX OF wildtype P450CAM FROM PSEUDOMONAS PUTIDA | | Descriptor: | CAMPHOR, CYTOCHROME P450-CAM, POTASSIUM ION, ... | | Authors: | Wade, R.C, Winn, P.J, Schlichting, I, Sudarko, X. | | Deposit date: | 2004-03-02 | | Release date: | 2005-03-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Survey of Active Site Access Channels in Cytochromes P450
J.Inorg.Biochem., 98, 2004
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8OEI
 | | SFX structure of FutA after an accumulated dose of 350 kGy | | Descriptor: | FE (III) ION, Putative iron ABC transporter, substrate binding protein | | Authors: | Bolton, R, Tews, I. | | Deposit date: | 2023-03-10 | | Release date: | 2023-08-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6Y1K
 | | Crystal structure of the unmodified A.17 antibody FAB fragment - L47R mutant | | Descriptor: | FAB A.17 L47R mutant Heavy Chain, FAB A.17 L47R mutant Light Chain | | Authors: | Chatziefthimiou, S, Stepanova, A, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | | Deposit date: | 2020-02-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4BID
 | | Crystal Structures of Ask1-inhibitor Complexes | | Descriptor: | 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | | Deposit date: | 2013-04-10 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Protein Sci., 22, 2013
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1UTJ
 | | Trypsin specificity as elucidated by LIE calculations, X-ray structures and association constant measurements | | Descriptor: | BENZYLAMINE, CALCIUM ION, TRYPSIN I | | Authors: | Leiros, H.-K.S, Brandsdal, B.O, Andersen, O.A, Os, V, Leiros, I, Helland, R, Otlewski, J, Willassen, N.P, Smalas, A.O. | | Deposit date: | 2003-12-09 | | Release date: | 2004-01-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Trypsin Specificity as Elucidated by Lie Calculations, X-Ray Structures, and Association Constant Measurements
Protein Sci., 13, 2004
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