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6NY4
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Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor
Descriptor: 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide, Tyrosine-protein kinase JAK3
Authors:Sack, J.S.
Deposit date:2019-02-11
Release date:2019-05-22
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 10, 2019
4DR4
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BU of 4dr4 by Molmil
Crystal structure of the Thermus thermophilus (HB8) 30S ribosomal subunit with codon, cognate transfer RNA anticodon stem-loop and multiple copies of paromomycin molecules bound
Descriptor: 16S rRNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ...
Authors:Demirci, H, Murphy IV, F, Murphy, E, Gregory, S.T, Dahlberg, A.E, Jogl, G.
Deposit date:2012-02-16
Release date:2012-11-14
Last modified:2013-01-30
Method:X-RAY DIFFRACTION (3.969 Å)
Cite:A structural basis for streptomycin-induced misreading of the genetic code.
Nat Commun, 4, 2013
4GWQ
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BU of 4gwq by Molmil
Structure of the Mediator Head Module from S. cerevisiae in complex with the carboxy-terminal domain (CTD) of RNA Polymerase II Rpb1 subunit
Descriptor: DNA-directed RNA polymerase II subunit RPB1, Mediator of RNA polymerase II transcription subunit 11, Mediator of RNA polymerase II transcription subunit 17, ...
Authors:Robinson, P.J.J, Bushnell, D.A, Trnka, M.J, Burlingame, A.L, Kornberg, R.D.
Deposit date:2012-09-03
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (4.5 Å)
Cite:Structure of the Mediator Head module bound to the carboxy-terminal domain of RNA polymerase II.
Proc.Natl.Acad.Sci.USA, 109, 2012
4GZ6
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BU of 4gz6 by Molmil
Crystal structure of human O-GlcNAc Transferase with UDP-5SGlcNAc
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, SULFATE ION, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit
Authors:Lazarus, M.B, Jiang, J, Gloster, T.M, Zandberg, W.F, Vocadlo, D.J, Walker, S.
Deposit date:2012-09-06
Release date:2012-10-31
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Structural snapshots of the reaction coordinate for O-GlcNAc transferase.
Nat.Chem.Biol., 8, 2012
4DHI
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BU of 4dhi by Molmil
Structure of C. elegans OTUB1 bound to human UBC13
Descriptor: Ubiquitin thioesterase otubain-like, Ubiquitin-conjugating enzyme E2 N
Authors:Wiener, R, Zhang, X, Wang, T, Wolberger, C.
Deposit date:2012-01-27
Release date:2012-02-22
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The mechanism of OTUB1-mediated inhibition of ubiquitination.
Nature, 483, 2012
4H2I
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BU of 4h2i by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form III (closed) in complex with AMPCP
Descriptor: 5'-nucleotidase, CALCIUM ION, CHLORIDE ION, ...
Authors:Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J.
Deposit date:2012-09-12
Release date:2012-11-28
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
4H5B
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BU of 4h5b by Molmil
Crystal Structure of DR_1245 from Deinococcus radiodurans
Descriptor: BROMIDE ION, DR_1245 protein, GLYCEROL, ...
Authors:Norais, C, Servant, P, Bouthier-de-la-Tour, C, Coureux, P.D, Ithurbide, S, Vannier, F, Guerin, P, Dulberger, C.L, Satyshur, K.A, Keck, J.L, Armengaud, J, Cox, M.M, Sommer, S.
Deposit date:2012-09-18
Release date:2013-01-30
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:The Deinococcus radiodurans DR1245 Protein, a DdrB Partner Homologous to YbjN Proteins and Reminiscent of Type III Secretion System Chaperones.
Plos One, 8, 2013
4H2F
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BU of 4h2f by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form I (open) in complex with adenosine
Descriptor: 5'-nucleotidase, ADENOSINE, CALCIUM ION, ...
Authors:Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J.
Deposit date:2012-09-12
Release date:2012-11-28
Last modified:2014-10-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
4DTO
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BU of 4dto by Molmil
RB69 DNA Polymerase Ternary Complex with dCTP Opposite an Abasic Site and ddA/dT as the Penultimate Base-pair
Descriptor: 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase, ...
Authors:Xia, S, Wang, J, Konigsberg, W.H.
Deposit date:2012-02-21
Release date:2012-06-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA.
Biochemistry, 51, 2012
4JZL
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BU of 4jzl by Molmil
Crystal structure of BAP31 vDED at alkaline pH
Descriptor: B-cell receptor-associated protein 31, GLYCEROL
Authors:Quistgaard, E.M, Low, C, Moberg, P, Guettou, F, Maddi, K, Nordlund, P.
Deposit date:2013-04-03
Release date:2013-09-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural and Biophysical Characterization of the Cytoplasmic Domains of Human BAP29 and BAP31.
Plos One, 8, 2013
4K1E
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BU of 4k1e by Molmil
Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein-4, LITHIUM ION, ...
Authors:Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M.
Deposit date:2013-04-04
Release date:2014-04-09
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
4DV2
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BU of 4dv2 by Molmil
Crystal structure of the Thermus thermophilus 30S ribosomal subunit with a 16S rRNA mutation, C912A
Descriptor: 16S rRNA, MAGNESIUM ION, ZINC ION, ...
Authors:Demirci, H, Murphy IV, F, Murphy, E, Gregory, S.T, Dahlberg, A.E, Jogl, G.
Deposit date:2012-02-22
Release date:2013-02-27
Method:X-RAY DIFFRACTION (3.646 Å)
Cite:A structural basis for streptomycin resistance
To be Published
4DTR
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BU of 4dtr by Molmil
RB69 DNA Polymerase Ternary Complex with dATP Opposite an Abasic Site and ddC/dG as the Penultimate Base-pair
Descriptor: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, CALCIUM ION, DNA polymerase, ...
Authors:Xia, S, Wang, J, Konigsberg, W.H.
Deposit date:2012-02-21
Release date:2012-06-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Contribution of Partial Charge Interactions and Base Stacking to the Efficiency of Primer Extension at and beyond Abasic Sites in DNA.
Biochemistry, 51, 2012
4JZP
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BU of 4jzp by Molmil
Crystal structure of BAP31 vDED at acidic pH
Descriptor: B-cell receptor-associated protein 31, SULFATE ION, TETRAETHYLENE GLYCOL
Authors:Quistgaard, E.M, Low, C, Moberg, P, Guettou, F, Maddi, K, Nordlund, P.
Deposit date:2013-04-03
Release date:2013-09-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural and Biophysical Characterization of the Cytoplasmic Domains of Human BAP29 and BAP31.
Plos One, 8, 2013
4CB9
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BU of 4cb9 by Molmil
Structure of full-length CTNNBL1 in P43212 space group
Descriptor: BETA-CATENIN-LIKE PROTEIN 1
Authors:Ganesh, K, vanMaldegem, F, Telerman, S.B, Simpson, P, Johnson, C.M, Williams, R.L, Neuberger, M.S, Rada, C.
Deposit date:2013-10-10
Release date:2013-12-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural and Mutational Analysis Reveals that Ctnnbl1 Binds Nlss in a Manner Distinct from that of its Closest Armadillo-Relative, Karyopherin Alpha
FEBS Lett., 588, 2014
4BQG
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BU of 4bqg by Molmil
structure of HSP90 with an inhibitor bound
Descriptor: 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol, HSP90AA1 PROTEIN
Authors:Casale, E, Brasca, M.G, Mantegani, S, Amboldi, N, Bindi, S, Caronni, D, Ceccarelli, W, Colombo, N, DePonti, A, Donati, D, Ermoli, A, Fachin, G, Felder, E.R, Ferguson, R.D, Fiorelli, C, Guanci, M, Isacchi, A, Pesenti, E, Polucci, P, Riceputi, L, Sola, F, Visco, C, Zuccotto, F, Fogliatto, G.
Deposit date:2013-05-30
Release date:2013-10-23
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Nms-E973 as Novel, Selective and Potent Inhibitor of Heat Shock Protein 90 (Hsp90).
Bioorg.Med.Chem., 21, 2013
4CHW
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BU of 4chw by Molmil
The electron crystallography structure of the cAMP-free potassium channel MloK1
Descriptor: CYCLIC NUCLEOTIDE-GATED POTASSIUM CHANNEL MLL3241, POTASSIUM ION
Authors:Kowal, J, Chami, M, Baumgartner, P, Arheit, M, Chiu, P.L, Rangl, M, Scheuring, S, Schroeder, G.F, Nimigean, C.M, Stahlberg, H.
Deposit date:2013-12-04
Release date:2014-01-15
Last modified:2024-05-08
Method:ELECTRON CRYSTALLOGRAPHY (7 Å)
Cite:Ligand-induced structural changes in the cyclic nucleotide-modulated potassium channel MloK1.
Nat Commun, 5, 2014
4KGA
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BU of 4kga by Molmil
Crystal structure of kallikrein-related peptidase 4
Descriptor: 1,2-ETHANEDIOL, Kallikrein-4, NICKEL (II) ION
Authors:Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M.
Deposit date:2013-04-29
Release date:2014-04-30
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
4CSS
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BU of 4css by Molmil
Crystal structure of FimH in complex with a sulfonamide biphenyl alpha D-mannoside
Descriptor: 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide, GLYCEROL, PROTEIN FIMH
Authors:Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B.
Deposit date:2014-03-10
Release date:2015-02-25
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.069 Å)
Cite:Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile.
J.Med.Chem., 58, 2015
4CPQ
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BU of 4cpq by Molmil
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
Descriptor: CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Authors:DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
Deposit date:2014-02-08
Release date:2014-12-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
4CPT
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BU of 4cpt by Molmil
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
Descriptor: CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Authors:DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
Deposit date:2014-02-08
Release date:2014-12-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
4H1V
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BU of 4h1v by Molmil
GMP-PNP bound dynamin-1-like protein GTPase-GED fusion
Descriptor: Dynamin-1-like protein, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
Authors:Wenger, J, Klinglmayr, E, Eibl, C, Hessenberger, M, Goettig, P.
Deposit date:2012-09-11
Release date:2013-08-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Functional Mapping of Human Dynamin-1-Like GTPase Domain Based on X-ray Structure Analyses.
Plos One, 8, 2013
4CSI
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BU of 4csi by Molmil
Crystal structure of the thermostable Cellobiohydrolase Cel7A from the fungus Humicola grisea var. thermoidea.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULASE, DI(HYDROXYETHYL)ETHER
Authors:Haddad-Momeni, M, Goedegebuur, F, Hansson, H, Karkehabadi, S, Askarieh, G, Mitchinson, C, Larenas, E, Stahlberg, J, Sandgren, M.
Deposit date:2014-03-07
Release date:2014-09-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Expression, Crystal Structure and Cellulase Activity of the Thermostable Cellobiohydrolase Cel7A from the Fungus Humicola Grisea Var. Thermoidea.
Acta Crystallogr.,Sect.D, 70, 2014
4H2G
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BU of 4h2g by Molmil
Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with adenosine
Descriptor: 5'-nucleotidase, ADENOSINE, CALCIUM ION, ...
Authors:Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J.
Deposit date:2012-09-12
Release date:2012-11-28
Last modified:2012-12-26
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
4C9S
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BU of 4c9s by Molmil
BACTERIAL CHALCONE ISOMERASE IN open CONFORMATION FROM EUBACTERIUM RAMULUS AT 1.8 A RESOLUTION
Descriptor: CHALCONE ISOMERASE, CHLORIDE ION, GLYCEROL, ...
Authors:Thomsen, M, Palm, G.J, Hinrichs, W.
Deposit date:2013-10-03
Release date:2014-10-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Acta Crystallogr.,Sect.D, 71, 2015

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數據於2024-07-17公開中

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