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6NXL
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BU of 6nxl by Molmil
Ubiquitin binding variants
Descriptor: Polyubiquitin-B
Authors:Miller, D.J, Watson, E.R.
Deposit date:2019-02-08
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.803 Å)
Cite:Protein engineering of a ubiquitin-variant inhibitor of APC/C identifies a cryptic K48 ubiquitin chain binding site.
Proc.Natl.Acad.Sci.USA, 116, 2019
1G0V
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BU of 1g0v by Molmil
THE STRUCTURE OF PROTEINASE A COMPLEXED WITH A IA3 MUTANT, MVV
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEASE A INHIBITOR 3, PROTEINASE A, ...
Authors:Phylip, L.H, Lees, W, Brownsey, B.G, Bur, D, Dunn, B.M, Winther, J, Gustchina, A, Li, M, Copeland, T, Wlodawer, A, Kay, J.
Deposit date:2000-10-09
Release date:2001-04-21
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:The potency and specificity of the interaction between the IA3 inhibitor and its target aspartic proteinase from Saccharomyces cerevisiae.
J.Biol.Chem., 276, 2001
6NUJ
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BU of 6nuj by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor BI-224436
Descriptor: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid, Integrase
Authors:Lindenberger, J.J, Kvaratskhelia, M.
Deposit date:2019-02-01
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.100027 Å)
Cite:HIV-1 integrase tetramers are the antiviral target of pyridine-based allosteric integrase inhibitors.
Elife, 8, 2019
6MEG
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BU of 6meg by Molmil
Crystal structure of human monoclonal antibody HEPC46
Descriptor: antibody HEPC46 Heavy Chain, antibody HEPC46 Light Chain
Authors:Flyak, A.I, Bjorkman, P.J.
Deposit date:2018-09-06
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:HCV Broadly Neutralizing Antibodies Use a CDRH3 Disulfide Motif to Recognize an E2 Glycoprotein Site that Can Be Targeted for Vaccine Design.
Cell Host Microbe, 24, 2018
6MEH
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BU of 6meh by Molmil
Crystal structure of broadly neutralizing antibody HEPC74 in complex with Hepatitis C virus envelope glycoprotein E2 ectodomain
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, E2 glycoprotein, ...
Authors:Flyak, A.I, Bjorkman, P.J.
Deposit date:2018-09-06
Release date:2018-11-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:HCV Broadly Neutralizing Antibodies Use a CDRH3 Disulfide Motif to Recognize an E2 Glycoprotein Site that Can Be Targeted for Vaccine Design.
Cell Host Microbe, 24, 2018
6ML1
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BU of 6ml1 by Molmil
Structure of the USP15 deubiquitinase domain in complex with an affinity-matured inhibitory Ubv
Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
Authors:Singer, A.U, Teyra, J, Boehmelt, G, Lenter, M, Sicheri, F, Sidhu, S.S.
Deposit date:2018-09-26
Release date:2019-01-23
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and Functional Characterization of Ubiquitin Variant Inhibitors of USP15.
Structure, 27, 2019
6MXZ
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BU of 6mxz by Molmil
Structure of 53BP1 Tudor domains in complex with small molecule UNC3474
Descriptor: FORMIC ACID, N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide, TP53-binding protein 1
Authors:Cui, G, Botuyan, M.V, Schuller, D.J, Mer, G.
Deposit date:2018-10-31
Release date:2019-11-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:An autoinhibited state of 53BP1 revealed by small molecule antagonists and protein engineering.
Nat Commun, 14, 2023
6MQR
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BU of 6mqr by Molmil
Vaccine-elicited NHP FP-targeting neutralizing antibody 0PV-a.01 in complex with FP (residue 512-519)
Descriptor: CALCIUM ION, HIV fusion peptide residue 512-519, SULFATE ION, ...
Authors:Xu, K, Wang, Y, Kwong, P.D.
Deposit date:2018-10-10
Release date:2019-07-31
Last modified:2019-11-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Antibody Lineages with Vaccine-Induced Antigen-Binding Hotspots Develop Broad HIV Neutralization.
Cell, 178, 2019
6MT0
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BU of 6mt0 by Molmil
Crystal structure of human Pim-1 kinase in complex with a quinazolinone-pyrrolodihydropyrrolone inhibitor
Descriptor: 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one, GLYCEROL, Serine/threonine-protein kinase pim-1
Authors:Mohr, C.
Deposit date:2018-10-18
Release date:2019-01-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of ( R)-8-(6-Methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4- b]pyrrol-2-yl)-3-(1-methylcyclopropyl)-2-((1-methylcyclopropyl)amino)quinazolin-4(3 H)-one, a Potent and Selective Pim-1/2 Kinase Inhibitor for Hematological Malignancies.
J. Med. Chem., 62, 2019
6NZR
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BU of 6nzr by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide
Descriptor: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZH
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BU of 6nzh by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide
Descriptor: 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6MQA
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BU of 6mqa by Molmil
Structure of HIV-1 CA P207S
Descriptor: CHLORIDE ION, Capsid protein, IODIDE ION
Authors:Smaga, S.S, Xiong, Y.
Deposit date:2018-10-09
Release date:2019-06-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.199 Å)
Cite:MxB Restricts HIV-1 by Targeting the Tri-hexamer Interface of the Viral Capsid.
Structure, 27, 2019
6MQP
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BU of 6mqp by Molmil
Structure of HIV-1 CA T210K
Descriptor: CHLORIDE ION, Capsid protein, IODIDE ION
Authors:Smaga, S.S, Xiong, Y.
Deposit date:2018-10-10
Release date:2019-06-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.296 Å)
Cite:MxB Restricts HIV-1 by Targeting the Tri-hexamer Interface of the Viral Capsid.
Structure, 27, 2019
6N3D
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BU of 6n3d by Molmil
Structure of HIV Tat-specific factor 1 U2AF Homology Motif (APO-State)
Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Loerch, S, Jenkins, J.L, Kielkopf, C.L.
Deposit date:2018-11-15
Release date:2019-01-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:The pre-mRNA splicing and transcription factor Tat-SF1 is a functional partner of the spliceosome SF3b1 subunit via a U2AF homology motif interface.
J. Biol. Chem., 294, 2019
6MQN
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BU of 6mqn by Molmil
Crystal structure of KRAS V14I-GDP demonstrating disorder switch 1 conformation - Form 2
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE
Authors:Bera, A.K, Westover, K.D.
Deposit date:2018-10-10
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of the atypical activation mechanism of KRASV14I.
J.Biol.Chem., 294, 2019
6NZQ
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BU of 6nzq by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE
Descriptor: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
1E26
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BU of 1e26 by Molmil
Design, Synthesis and X-ray Crystal Structure of a Potent Dual Inhibitor of Thymidylate Synthase and Dihydrofolate Reductase as an Antitumor Agent.
Descriptor: DIHYDROFOLATE REDUCTASE, N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Gangjee, A, Yu, J, McGuire, J.J, Cody, V, Galitsky, N, Kisliuk, R.L, Queener, S.F.
Deposit date:2000-05-17
Release date:2001-05-17
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Ligand-Induced Conformational Changes in the Crystal Structures of Pneumocystis Carinii Dihydrofolate Reductase Complexes with Folate and Nadp+
Biochemistry, 38, 1999
6NZF
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BU of 6nzf by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Descriptor: 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NXK
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BU of 6nxk by Molmil
Ubiquitin binding variants
Descriptor: Anaphase-promoting complex subunit 2, Polyubiquitin-C
Authors:Miller, D.J, Watson, E.R.
Deposit date:2019-02-08
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Protein engineering of a ubiquitin-variant inhibitor of APC/C identifies a cryptic K48 ubiquitin chain binding site.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NZE
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BU of 6nze by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE
Descriptor: 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
Authors:Muckelbauer, J.M.
Deposit date:2019-02-13
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2).
J.Med.Chem., 62, 2019
6NZP
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BU of 6nzp by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE
Descriptor: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, CHLORIDE ION, Non-receptor tyrosine-protein kinase TYK2
Authors:Khan, J.A.
Deposit date:2019-02-14
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6O1F
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BU of 6o1f by Molmil
Complex between soybean trypsin inhibitor beta1-tryptase and a humanized fab
Descriptor: 1,2-ETHANEDIOL, Heavy Chain hu31A.v11, Light Chain hu31A.v11, ...
Authors:Ultsch, M.H, Yi, T.
Deposit date:2019-02-19
Release date:2019-10-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:An Allosteric Anti-tryptase Antibody for the Treatment of Mast Cell-Mediated Severe Asthma.
Cell, 179, 2019
6O9D
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BU of 6o9d by Molmil
Structure of the IRAK4 kinase domain with compound 5
Descriptor: Interleukin-1 receptor-associated kinase 4, N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Yu, C, Drobnick, J, Bryan, M.C, Kiefer, J, Lupardus, P.J.
Deposit date:2019-03-13
Release date:2019-05-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.
J.Med.Chem., 62, 2019
6OPD
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BU of 6opd by Molmil
Crystal Structure of ILNAMIVKI peptide bound to HLA-A2
Descriptor: ACETATE ION, Beta-2-microglobulin, GLYCEROL, ...
Authors:Davancaze, L.M, Arbuiso, A, Baker, B.M.
Deposit date:2019-04-24
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.791 Å)
Cite:Structure Based Prediction of Neoantigen Immunogenicity.
Front Immunol, 10, 2019
1GH9
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BU of 1gh9 by Molmil
SOLUTION STRUCTURE OF A 8.3 KDA PROTEIN (GENE MTH1184) FROM METHANOBACTERIUM THERMOAUTOTROPHICUM
Descriptor: 8.3 KDA PROTEIN (GENE MTH1184)
Authors:Kozlov, G, Ekiel, I, Gehring, K, Northeast Structural Genomics Consortium (NESG)
Deposit date:2000-11-30
Release date:2000-12-11
Last modified:2023-12-27
Method:SOLUTION NMR
Cite:Structural proteomics of an archaeon.
Nat.Struct.Biol., 7, 2000

224004

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