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5GNF
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BU of 5gnf by Molmil
Crystal structure of anti-CRISPR protein AcrF3
Descriptor: CALCIUM ION, Uncharacterized protein AcrF3
Authors:Wang, J, Wang, Y.
Deposit date:2016-07-20
Release date:2016-09-21
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A CRISPR evolutionary arms race: structural insights into viral anti-CRISPR/Cas responses
Cell Res., 26, 2016
5IMX
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BU of 5imx by Molmil
Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine
Descriptor: 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor
Authors:Wang, C, Zhang, P, Dong, J.
Deposit date:2016-03-07
Release date:2016-05-04
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
9B97
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BU of 9b97 by Molmil
Crystal structure of the human PAD2 protein bound to small molecule
Descriptor: (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ...
Authors:Byrnes, L.J, Vajdos, F.
Deposit date:2024-04-01
Release date:2024-10-09
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
9B96
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BU of 9b96 by Molmil
Crystal structure of the human PAD2 protein bound to inhibitor
Descriptor: 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide, ACETATE ION, CALCIUM ION, ...
Authors:Byrnes, L.J, Vajdos, F.
Deposit date:2024-04-01
Release date:2024-10-09
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
9B98
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BU of 9b98 by Molmil
Crystal structure of the human PAD2 protein bound to small molecule
Descriptor: (5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide, ACETATE ION, CALCIUM ION, ...
Authors:Byrnes, L.J, Vajdos, F.
Deposit date:2024-04-01
Release date:2024-10-09
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:Discovery, Characterization, and Structure of a Cell Active PAD2 Inhibitor Acting through a Novel Allosteric Mechanism.
Acs Chem.Biol., 19, 2024
9INR
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BU of 9inr by Molmil
Crystal structure of PIN1 in complex with inhibitor C3
Descriptor: 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION, ...
Authors:Zhang, L.J, Zhang, L.Y.
Deposit date:2024-07-08
Release date:2024-09-25
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Re-Evaluating PIN1 as a Therapeutic Target in Oncology Using Neutral Inhibitors and PROTACs.
J.Med.Chem., 67, 2024
4ZO5
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BU of 4zo5 by Molmil
PDE10 complexed with 4-isopropoxy-2-(2-(3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)isoindoline-1,3-dione
Descriptor: 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione, 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione, MAGNESIUM ION, ...
Authors:Yan, Y.
Deposit date:2015-05-06
Release date:2015-08-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of [(11)C]MK-8193 as a PET tracer to measure target engagement of phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
9IYB
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BU of 9iyb by Molmil
Cryo-EM Structure of the Prostaglandin D2 Receptor 2-PGD2 Coupled to G Protein
Descriptor: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
Authors:Xu, J, Xu, Y, Wu, C, Xu, H.E.
Deposit date:2024-07-30
Release date:2024-12-04
Last modified:2025-02-26
Method:ELECTRON MICROSCOPY (2.82 Å)
Cite:Molecular basis of lipid and ligand regulation of prostaglandin receptor DP2.
Proc.Natl.Acad.Sci.USA, 121, 2024
3J3Y
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BU of 3j3y by Molmil
Atomic-level structure of the entire HIV-1 capsid (186 hexamers + 12 pentamers)
Descriptor: capsid protein
Authors:Perilla, J.R, Zhao, G, Zhang, P, Schulten, K.J.
Deposit date:2013-05-06
Release date:2013-05-29
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY
Cite:Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics.
Nature, 497, 2013
3J3Q
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BU of 3j3q by Molmil
Atomic-level structure of the entire HIV-1 capsid
Descriptor: capsid protein
Authors:Perilla, J.R, Zhao, G, Zhang, P, Schulten, K.J.
Deposit date:2013-04-12
Release date:2013-05-29
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY
Cite:Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics.
Nature, 497, 2013
5YGI
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BU of 5ygi by Molmil
Crystal structure of human FPPS in complex with an inhibitor THZ93
Descriptor: Farnesyl pyrophosphate synthase, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Li, X.
Deposit date:2017-09-23
Release date:2018-09-26
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.177 Å)
Cite:The Mevalonate Pathway Is a Druggable Target for Vaccine Adjuvant Discovery.
Cell, 175, 2018
6KYF
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BU of 6kyf by Molmil
Crystal structure of an anti-CRISPR protein
Descriptor: AcrF11, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Niu, Y, Wang, H, Zhang, Y, Feng, Y.
Deposit date:2019-09-18
Release date:2020-09-23
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (3.07 Å)
Cite:A Type I-F Anti-CRISPR Protein Inhibits the CRISPR-Cas Surveillance Complex by ADP-Ribosylation.
Mol.Cell, 80, 2020
3F62
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BU of 3f62 by Molmil
Crystal Structure of Human IL-18 in complex with Ectromelia virus IL-18 Binding Protein
Descriptor: Interleukin 18 binding protein, Interleukin-18
Authors:Krumm, B.E, Li, Y, Deng, J.
Deposit date:2008-11-05
Release date:2009-01-06
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for antagonism of human interleukin 18 by poxvirus interleukin 18-binding protein.
Proc.Natl.Acad.Sci.USA, 105, 2008
5EOR
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BU of 5eor by Molmil
Structure of the murine antibody Fab 8E3 bound to the vaccinia virus A27 peptide 101-110
Descriptor: Protein A27, SODIUM ION, anti vaccinia virus A27 antibody 8E3 heavy chain, ...
Authors:Matho, M.H, Zajonc, D.M.
Deposit date:2015-11-10
Release date:2016-03-02
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Linear Epitopes in Vaccinia Virus A27 Are Targets of Protective Antibodies Induced by Vaccination against Smallpox.
J.Virol., 90, 2016
5EOQ
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BU of 5eoq by Molmil
Structure of the murine Fab 1G6 bound to the vaccinia virus A27 peptide 31-40
Descriptor: Anti vaccinia virus A27 antibody Fab 1G6 heavy chain, Anti vaccinia virus A27 antibody Fab 1G6 light chain, Protein A27
Authors:Matho, M.H, Zajonc, D.M.
Deposit date:2015-11-10
Release date:2016-03-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Linear Epitopes in Vaccinia Virus A27 Are Targets of Protective Antibodies Induced by Vaccination against Smallpox.
J.Virol., 90, 2016
9JQG
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BU of 9jqg by Molmil
Crystal structure of rice DWARF14 in complex with Cyclo(L-Leu-L-Pro)
Descriptor: (3~{S},8~{a}~{S})-3-(2-methylpropyl)-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,3-PROPANDIOL, 1,4-BUTANEDIOL, ...
Authors:Wang, Q.X, Feng, Q.X, Wang, B, Bai, Y.
Deposit date:2024-09-27
Release date:2025-05-21
Last modified:2025-06-25
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Root microbiota regulates tiller number in rice.
Cell, 188, 2025
6U8Y
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BU of 6u8y by Molmil
Structure of the membrane-bound sulfane sulfur reductase (MBS), an archaeal respiratory membrane complex
Descriptor: DUF4040 domain-containing protein, IRON/SULFUR CLUSTER, Monovalent cation/H+ antiporter subunit B, ...
Authors:Yu, H.J, Li, H.L.
Deposit date:2019-09-06
Release date:2020-09-09
Last modified:2025-05-28
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structure of the respiratory MBS complex reveals iron-sulfur cluster catalyzed sulfane sulfur reduction in ancient life.
Nat Commun, 11, 2020
7LYI
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BU of 7lyi by Molmil
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-3
Descriptor: 3C-like proteinase, GLYCEROL, SODIUM ION, ...
Authors:Sacco, M, Wang, J, Chen, Y.
Deposit date:2021-03-07
Release date:2021-03-17
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rational Design of Hybrid SARS-CoV-2 Main Protease Inhibitors Guided by the Superimposed Cocrystal Structures with the Peptidomimetic Inhibitors GC-376, Telaprevir, and Boceprevir.
Acs Pharmacol Transl Sci, 4, 2021
7LYH
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BU of 7lyh by Molmil
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-1
Descriptor: 3C-like proteinase, GLYCEROL, benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
Authors:Sacco, M, Wang, J, Chen, Y.
Deposit date:2021-03-07
Release date:2021-03-17
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Rational Design of Hybrid SARS-CoV-2 Main Protease Inhibitors Guided by the Superimposed Cocrystal Structures with the Peptidomimetic Inhibitors GC-376, Telaprevir, and Boceprevir.
Acs Pharmacol Transl Sci, 4, 2021
6CB6
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BU of 6cb6 by Molmil
CRYSTAL STRUCTURE OF VACCINIA VIRUS A6 N-TERMINUS (SPACE GROUP C2)
Descriptor: Protein A6
Authors:Han, Y, Zhang, B, Deng, J.
Deposit date:2018-02-02
Release date:2018-12-12
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of a lipid-bound viral membrane assembly protein reveals a modality for enclosing the lipid bilayer.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6BR8
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BU of 6br8 by Molmil
Structure of A6 reveals a novel lipid transporter
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, Protein A6 homolog, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
Authors:Deng, J, Peng, S, Pathak, P.
Deposit date:2017-11-30
Release date:2018-06-20
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of a lipid-bound viral membrane assembly protein reveals a modality for enclosing the lipid bilayer.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6DJV
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BU of 6djv by Molmil
Mtb ClpB in complex with ATPgammaS and casein, Conformer 2
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Chaperone protein ClpB, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ...
Authors:Yu, H.J, Li, H.L.
Deposit date:2018-05-26
Release date:2018-09-26
Last modified:2025-05-28
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:ATP hydrolysis-coupled peptide translocation mechanism ofMycobacterium tuberculosisClpB.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6BR9
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BU of 6br9 by Molmil
Structure of A6 reveals a novel lipid transporter
Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, Protein A6 homolog, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
Authors:Deng, J, Peng, S, Pathak, P.
Deposit date:2017-11-30
Release date:2018-06-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of a lipid-bound viral membrane assembly protein reveals a modality for enclosing the lipid bilayer.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6CB7
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BU of 6cb7 by Molmil
CRYSTAL STRUCTURE OF VACCINIA VIRUS A6 N-TERMINUS (SPACE GROUP C2)
Descriptor: NICKEL (II) ION, Protein A6
Authors:Han, Y, Zhang, B, Deng, J.
Deposit date:2018-02-02
Release date:2018-12-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of a lipid-bound viral membrane assembly protein reveals a modality for enclosing the lipid bilayer.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6DJU
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BU of 6dju by Molmil
Mtb ClpB in complex with ATPgammaS and casein, Conformer 1
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Chaperone protein ClpB, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ...
Authors:Yu, H.J, Li, H.L.
Deposit date:2018-05-26
Release date:2018-09-26
Last modified:2025-05-28
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:ATP hydrolysis-coupled peptide translocation mechanism ofMycobacterium tuberculosisClpB.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018

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