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8TSX
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BU of 8tsx by Molmil
Pseudomonas fluorescens G150T isocyanide hydratase at 100 K
Descriptor: CHLORIDE ION, Isonitrile hydratase InhA
Authors:Wilson, M.A, Smith, N, Dasgupta, M, Dolamore, C.
Deposit date:2023-08-12
Release date:2023-09-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Changes in an Enzyme Ensemble During Catalysis Observed by High Resolution XFEL Crystallography.
Biorxiv, 2023
8TT1
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BU of 8tt1 by Molmil
Pseudomonas fluorescens isocyanide hydratase pH=5.0
Descriptor: Isonitrile hydratase InhA
Authors:Wilson, M.A, Smith, N, Dasgupta, M, Dolamore, C.
Deposit date:2023-08-12
Release date:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Changes in an Enzyme Ensemble During Catalysis Observed by High Resolution XFEL Crystallography.
Biorxiv, 2023
8GJR
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BU of 8gjr by Molmil
Crystal Structure of Nanobody VHH114 Bound to Its Antigen PA14 Cif
Descriptor: CFTR inhibitory factor, CITRATE ANION, Nanobody VHH114
Authors:Simard, A.R, Madden, D.R.
Deposit date:2023-03-16
Release date:2024-06-26
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of Nanobody VHH114 Bound to Its Antigen PA14 Cif
To Be Published
7PTH
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BU of 7pth by Molmil
C54S mutant of choline-sulfatase from E. meliloti CECT4857 bound to choline
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ...
Authors:Gavira, J.A, Martinez-Rodriguez, S.
Deposit date:2021-09-27
Release date:2022-08-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding.
Acta Crystallogr D Struct Biol, 78, 2022
9C3G
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BU of 9c3g by Molmil
human cGAS core domain (K427E/K428E) bound to Cladophorol A
Descriptor: Cyclic GMP-AMP synthase, ZINC ION, cladophorol A
Authors:Kissai, M, Stanfield, R.L, Lairson, L.L.
Deposit date:2024-05-31
Release date:2025-03-05
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Cladophorol-A is an inhibitor of cyclic GMP-AMP synthase.
Bioorg.Med.Chem.Lett., 115, 2025
7QIV
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BU of 7qiv by Molmil
Structure of human C3b in complex with the EWE nanobody
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C3 beta chain, Complement C3b alpha' chain, ...
Authors:Pedersen, H, Andersen, G.R.
Deposit date:2021-12-16
Release date:2022-02-16
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Guided Engineering of a Complement Component C3-Binding Nanobody Improves Specificity and Adds Cofactor Activity.
Front Immunol, 13, 2022
7QYH
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BU of 7qyh by Molmil
Structure of plasmepsin II in complex with 2-aminoquinazolin-4(3H)-one based open-flap inhibitor
Descriptor: 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one, Plasmepsin II
Authors:Bobrovs, R, Jaudzems, K.
Deposit date:2022-01-28
Release date:2022-06-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.33 Å)
Cite:Exploring Aspartic Protease Inhibitor Binding to Design Selective Antimalarials.
J.Chem.Inf.Model., 62, 2022
1AS6
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BU of 1as6 by Molmil
STRUCTURE OF NITRITE BOUND TO OXIDIZED ALCALIGENES FAECALIS NITRITE REDUCTASE AT CRYO TEMPERATURE
Descriptor: COPPER (II) ION, NITRITE ION, NITRITE REDUCTASE
Authors:Murphy, M.E.P, Adman, E.T, Turley, S.
Deposit date:1997-08-13
Release date:1998-02-25
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of nitrite bound to copper-containing nitrite reductase from Alcaligenes faecalis. Mechanistic implications.
J.Biol.Chem., 272, 1997
6XTV
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BU of 6xtv by Molmil
FULL-LENGTH LTTR LYSG FROM CORYNEBACTERIUM GLUTAMICUM WITH BOUND EFFECTOR ARG
Descriptor: ARGININE, Lysine export transcriptional regulatory protein LysG
Authors:Hofmann, E, Syberg, F, Schlicker, C, Eggeling, L, Schendzielorz, G.
Deposit date:2020-01-16
Release date:2020-10-07
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Engineering and application of a biosensor with focused ligand specificity.
Nat Commun, 11, 2020
6YLV
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BU of 6ylv by Molmil
Translation initiation factor 4E in complex with 4-Cl-Bn7GpppG mRNA 5' cap analog
Descriptor: 4-Cl-Bn7GpppG mRNA 5' cap analog, Eukaryotic translation initiation factor 4E, GLYCEROL
Authors:Kubacka, D, Wojcik, R, Baranowski, M.R, Kowalska, J, Jemielity, J.
Deposit date:2020-04-07
Release date:2020-06-10
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.66005659 Å)
Cite:Novel N7-Arylmethyl Substituted Dinucleotide mRNA 5' cap Analogs: Synthesis and Evaluation as Modulators of Translation.
Pharmaceutics, 13, 2021
1AQ8
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BU of 1aq8 by Molmil
STRUCTURE OF ALCALIGENES FAECALIS NITRITE REDUCTASE REDUCED WITH ASCORBATE
Descriptor: COPPER (II) ION, NITRITE REDUCTASE
Authors:Murphy, M.E.P, Adman, E.T, Turley, S.
Deposit date:1997-08-07
Release date:1998-02-25
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of nitrite bound to copper-containing nitrite reductase from Alcaligenes faecalis. Mechanistic implications.
J.Biol.Chem., 272, 1997
1AS8
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BU of 1as8 by Molmil
STRUCTURE OF NITRITE BOUND TO REDUCED ALCALIGENES FAECALIS NITRITE REDUCTASE AT CRYO TEMPERATURE
Descriptor: COPPER (II) ION, NITRITE ION, NITRITE REDUCTASE
Authors:Murphy, M.E.P, Adman, E.T, Turley, S.
Deposit date:1997-08-13
Release date:1998-02-25
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure of nitrite bound to copper-containing nitrite reductase from Alcaligenes faecalis. Mechanistic implications.
J.Biol.Chem., 272, 1997
1AS7
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BU of 1as7 by Molmil
STRUCTURE OF ALCALIGENES FAECALIS NITRITE REDUCTASE AT CRYO TEMPERATURE
Descriptor: COPPER (II) ION, NITRITE REDUCTASE
Authors:Murphy, M.E.P, Adman, E.T, Turley, S.
Deposit date:1997-08-13
Release date:1998-02-25
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of nitrite bound to copper-containing nitrite reductase from Alcaligenes faecalis. Mechanistic implications.
J.Biol.Chem., 272, 1997
7DAN
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BU of 7dan by Molmil
Structure of the Ca2+-bound wild-type peptidylarginine deiminase type III (PAD3)
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ...
Authors:Sawata, M, Unno, M.
Deposit date:2020-10-16
Release date:2021-06-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structures of human peptidylarginine deiminase type III provide insights into substrate recognition and inhibitor design.
Arch.Biochem.Biophys., 708, 2021
7D8N
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BU of 7d8n by Molmil
Structure of the inactive form of wild-type peptidylarginine deiminase type III (PAD3) crystallized under the condition with high concentrations of Ca2+
Descriptor: CALCIUM ION, CHLORIDE ION, GLYCEROL, ...
Authors:Funabashi, K, Sawata, M, Unno, M.
Deposit date:2020-10-08
Release date:2021-06-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.753 Å)
Cite:Structures of human peptidylarginine deiminase type III provide insights into substrate recognition and inhibitor design.
Arch.Biochem.Biophys., 708, 2021
1SHD
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BU of 1shd by Molmil
PEPTIDE INHIBITORS OF SRC SH3-SH2-PHOSPHOPROTEIN INTERACTIONS
Descriptor: C-SRC TYROSINE KINASE SH2 DOMAIN, TRKA RECEPTOR
Authors:Gilmer, T, Jordan, S.
Deposit date:1994-11-10
Release date:1995-01-26
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Peptide inhibitors of src SH3-SH2-phosphoprotein interactions.
J.Biol.Chem., 269, 1994
8VJZ
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BU of 8vjz by Molmil
HLA-A*03:01 with WT KRAS-10mer
Descriptor: Beta-2-microglobulin, GLYCEROL, GTPase KRas, ...
Authors:Sim, M.J.W, Sun, P.D.
Deposit date:2024-01-08
Release date:2024-12-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification and structural characterization of a mutant KRAS-G12V specific TCR restricted by HLA-A3.
Eur.J.Immunol., 54, 2024
6RPP
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BU of 6rpp by Molmil
Crystal structure of PabCDC21-1 intein
Descriptor: ACETATE ION, Cell division control protein, DI(HYDROXYETHYL)ETHER
Authors:Mikula, K.M, Beyer, H.M, Iwai, H.
Deposit date:2019-05-14
Release date:2019-08-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structures of CDC21-1 inteins from hyperthermophilic archaea reveal the selection mechanism for the highly conserved homing endonuclease insertion site.
Extremophiles, 23, 2019
6RPQ
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BU of 6rpq by Molmil
Crystal structure of PhoCDC21-1 intein
Descriptor: Ubiquitin-like protein SMT3,1108aa long hypothetical cell division control protein
Authors:Beyer, H.M, Mikula, K.M, Iwai, H.
Deposit date:2019-05-14
Release date:2019-08-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.654 Å)
Cite:Crystal structures of CDC21-1 inteins from hyperthermophilic archaea reveal the selection mechanism for the highly conserved homing endonuclease insertion site.
Extremophiles, 23, 2019
6BCC
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BU of 6bcc by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide
Descriptor: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Kovalevsky, A, McKenna, R, Aggarwal, M.
Deposit date:2017-10-20
Release date:2018-02-28
Last modified:2023-10-04
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BC9
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BU of 6bc9 by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with dorzolamide
Descriptor: (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Kovalevsky, A, McKenna, R, Aggarwal, M.
Deposit date:2017-10-20
Release date:2018-02-28
Last modified:2023-10-04
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6SH7
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BU of 6sh7 by Molmil
Crystal structure of the human DEAH-helicase DHX15 in complex with the NKRF G-patch
Descriptor: NF-kappa-B-repressing factor, Pre-mRNA-splicing factor ATP-dependent RNA helicase DHX15
Authors:Jonas, S, Studer, M.K, Ivanovic, L.
Deposit date:2019-08-05
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Structural basis for DEAH-helicase activation by G-patch proteins.
Proc.Natl.Acad.Sci.USA, 117, 2020
5MJG
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BU of 5mjg by Molmil
Single-shot pink beam serial crystallography: Thaumatin
Descriptor: S,R MESO-TARTARIC ACID, SODIUM ION, Thaumatin-1
Authors:Meents, A, Oberthuer, D, Lieske, J, Srajer, V.
Deposit date:2016-12-01
Release date:2017-12-20
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Single-shot pink beam serial crystallography: Thaumatin
To Be Published
6BBS
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BU of 6bbs by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with brinzolamide
Descriptor: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION
Authors:Kovalevsky, A, Aggarwal, M, McKenna, R.
Deposit date:2017-10-19
Release date:2018-02-28
Last modified:2024-03-13
Method:NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
Cite:"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
7TEH
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BU of 7teh by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2
Descriptor: (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Kovalevsky, A, Kneller, D.W, Coates, L.
Deposit date:2022-01-05
Release date:2022-03-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022

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