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8W2Y
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BU of 8w2y by Molmil
Structure and interactions of HIV-1 gp41 CHR-NHR reverse hairpin constructs reveal molecular determinants of antiviral activity
Descriptor: GLYCEROL, SULFATE ION, Transmembrane protein gp41
Authors:McAndrew, R.P, Ralston, C.Y, Gochin, M.
Deposit date:2024-02-21
Release date:2025-03-05
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Structure and Interactions of HIV-1 gp41 CHR-NHR Reverse Hairpin Constructs Reveal Molecular Determinants of Antiviral Activity.
J.Mol.Biol., 436, 2024
5IF6
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BU of 5if6 by Molmil
Structure of a computationally designed 17-OHP binder
Descriptor: (9beta)-17-hydroxypregn-4-ene-3,20-dione, OHP9_1c, SODIUM ION
Authors:Stoddard, B.L, Doyle, L.A.
Deposit date:2016-02-25
Release date:2017-03-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Sampling and energy evaluation challenges in ligand binding protein design.
Protein Sci., 26, 2017
5VP0
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BU of 5vp0 by Molmil
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Descriptor: MAGNESIUM ION, N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, ZINC ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-08-23
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
6W25
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BU of 6w25 by Molmil
Crystal structure of the Melanocortin-4 Receptor (MC4R) in complex with SHU9119
Descriptor: CALCIUM ION, Melanocortin receptor 4,GlgA glycogen synthase,Melanocortin receptor 4, OLEIC ACID, ...
Authors:Yu, J, Gimenez, L.E, Hernandez, C.C, Wu, Y, Wein, A.H, Han, G.W, McClary, K, Mittal, S.R, Burdsall, K, Stauch, B, Wu, L, Stevens, S.N, Peisley, A, Williams, S.Y, Chen, V, Millhauser, G.L, Zhao, S, Cone, R.D, Stevens, R.C.
Deposit date:2020-03-04
Release date:2020-04-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Determination of the melanocortin-4 receptor structure identifies Ca2+as a cofactor for ligand binding.
Science, 368, 2020
7N46
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BU of 7n46 by Molmil
ADP-binding state of the nucleotide-binding domain of Hsp70 DnaK
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Chaperone protein DnaK, MAGNESIUM ION, ...
Authors:Wang, W, Hendrickson, W.A.
Deposit date:2021-06-03
Release date:2023-07-05
Last modified:2024-07-17
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
8VG4
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BU of 8vg4 by Molmil
Modifying portion of human FASN with NADPH and the ACP at the DH domain
Descriptor: Fatty acid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Schultz, K, Marmorstein, R.
Deposit date:2023-12-22
Release date:2025-02-26
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (3.11 Å)
Cite:Snapshots of acyl carrier protein shuttling in human fatty acid synthase.
Nature, 641, 2025
7MCM
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BU of 7mcm by Molmil
Crystal Structure of Enoyl-CoA hydratase from Mycolicibacterium smegmatis
Descriptor: 1,2-ETHANEDIOL, Enoyl-CoA hydratase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2021-04-02
Release date:2021-04-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal Structure of Enoyl-CoA hydratase from Mycolicibacterium smegmatis
to be published
6W2A
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BU of 6w2a by Molmil
1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j
Descriptor: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C.
Deposit date:2020-03-05
Release date:2020-08-12
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
8W40
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BU of 8w40 by Molmil
Crystal structure of a computationally designed metalloprotein containing the metal-chelating, fluorogenic, non-canonical amino acid 3-(8-hydroxyquinolin-3-yl)-L-alanine: zinc-bound form
Descriptor: Hydroxyquinonline fluorescent protein, SULFATE ION, ZINC ION
Authors:Kelly, P.I, Henderson, J.H, Mills, J.H.
Deposit date:2024-02-22
Release date:2025-02-26
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Computational design of a fluorogenic metalloprotein containing the non-canonical amino acid 3-(8-hydroxyquinolin-3-yl)-L-alanine
To Be Published
8VM0
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BU of 8vm0 by Molmil
Composite structure of human FASN with NADPH in State 4
Descriptor: Fatty acid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Schultz, K, Marmorstein, R.
Deposit date:2024-01-12
Release date:2025-02-26
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Snapshots of acyl carrier protein shuttling in human fatty acid synthase.
Nature, 641, 2025
8VLP
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BU of 8vlp by Molmil
Composite structure of human FASN with NADPH in State 3
Descriptor: Fatty acid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Schultz, K, Marmorstein, R.
Deposit date:2024-01-11
Release date:2025-02-26
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Snapshots of acyl carrier protein shuttling in human fatty acid synthase.
Nature, 641, 2025
7MHB
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BU of 7mhb by Molmil
Crystal structure of ATP-dependent protease ATPase subunit HslU in complex with Adenosine 5'-diphosphate
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ATP-dependent protease ATPase subunit HslU, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2021-04-15
Release date:2021-04-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of ATP-dependent protease ATPase subunit HslU in complex with Adenosine 5'-diphosphate
to be published
8W36
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BU of 8w36 by Molmil
rabbit actin in the absence of potassium
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ...
Authors:Volkmann, N.
Deposit date:2024-02-21
Release date:2025-02-26
Method:ELECTRON MICROSCOPY (2.27 Å)
Cite:rabbit actin in the absence of potassium
To Be Published
5IGY
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BU of 5igy by Molmil
Macrolide 2'-phosphotransferase type II - complex with GDP and erythromycin
Descriptor: CALCIUM ION, ERYTHROMYCIN A, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Berghuis, A.M, Fong, D.H.
Deposit date:2016-02-28
Release date:2017-04-26
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural Basis for Kinase-Mediated Macrolide Antibiotic Resistance.
Structure, 25, 2017
6WAY
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BU of 6way by Molmil
C-terminal SH2 domain of p120RasGAP in complex with p190RhoGAP phosphotyrosine peptide
Descriptor: Ras GTPase-activating protein 1, Rho GTPase-activating protein 35
Authors:Jaber Chehayeb, R, Wang, J, Stiegler, A.L, Boggon, T.J.
Deposit date:2020-03-26
Release date:2020-06-17
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:The GTPase-activating protein p120RasGAP has an evolutionarily conserved "FLVR-unique" SH2 domain.
J.Biol.Chem., 295, 2020
5IH9
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BU of 5ih9 by Molmil
MELK in complex with NVS-MELK8A
Descriptor: 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase
Authors:Sprague, E.R, Puleo, D.E.
Deposit date:2016-02-29
Release date:2016-06-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
7MFO
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BU of 7mfo by Molmil
X-ray structure of the L136 Aminotransferase from Acanthamoeba polyphaga mimivirus in the presence of TDP and PMP
Descriptor: 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, CHLORIDE ION, ...
Authors:Ferek, J.D, Thoden, J.B, Holden, H.M.
Deposit date:2021-04-10
Release date:2021-04-28
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Characterization of an aminotransferase from Acanthamoeba polyphaga Mimivirus.
Protein Sci., 30, 2021
5VQX
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BU of 5vqx by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with 2-chloro-N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)-N-methylacetamide (JLJ686), a Non-nucleoside Inhibitor
Descriptor: N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ...
Authors:Chan, A.H, Anderson, K.S.
Deposit date:2017-05-09
Release date:2017-08-23
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5IT4
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BU of 5it4 by Molmil
Crystal structure of Mycobacterium avium SerB2 mutant D343N
Descriptor: MAGNESIUM ION, Phosphoserine phosphatase
Authors:Shree, S, Ramachandran, R.
Deposit date:2016-03-16
Release date:2016-04-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.102 Å)
Cite:Crystal Structure of Mycobacterium avium SerB2 mutant D343N (MAV_3907) at pH 6.6
To be published
8W17
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BU of 8w17 by Molmil
Lactam bridge synthetic analogue of RgIA
Descriptor: Alpha-conotoxin RgIA analogue
Authors:Agwa, A.J.
Deposit date:2024-02-15
Release date:2025-03-05
Method:SOLUTION NMR
Cite:On-resin bicyclization improves synthesis of alpha-conotoxin RgIA4-6
To Be Published
7MIW
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BU of 7miw by Molmil
Crystal Structure of Fumarate hydratase class II from Elizabethkingia anophelis NUHP1
Descriptor: 1,2-ETHANEDIOL, Fumarate hydratase class II
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2021-04-18
Release date:2021-04-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystal Structure of Fumarate hydratase class II from Elizabethkingia anophelis NUHP1
to be published
8VGX
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BU of 8vgx by Molmil
Phosphate-bound Vanadium-dependent Bromoperoxidase from Corallina pilulifera
Descriptor: CALCIUM ION, PHOSPHATE ION, Vanadium-dependent bromoperoxidase
Authors:Hessefort, L.Z, Williams, D.R, Biegasiewicz, K.F.
Deposit date:2023-12-29
Release date:2025-03-12
Method:ELECTRON MICROSCOPY (2.19 Å)
Cite:High-Resolution CryoEM unveils insights into the Catalytic Mechanism of a Vanadium-dependent Bromoperoxidase
To be published
6W3B
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BU of 6w3b by Molmil
Structure of apo unphosphorylated IRE1
Descriptor: Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Wallweber, H, Mortara, K, Ferri, E, Rudolph, J, Wang, W.
Deposit date:2020-03-09
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
7MI0
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BU of 7mi0 by Molmil
Crystal Structure of Glycosyltransferase from Rickettsia africae ESF-5
Descriptor: CHLORIDE ION, Glycosyltransferase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2021-04-16
Release date:2021-04-28
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of acetoacetyl-CoA reductase from Rickettsia felis.
Acta Crystallogr.,Sect.F, 77, 2021
5IHL
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BU of 5ihl by Molmil
STRUCTURE OF THE EXTRACELLULAR DOMAIN OF THE CD40 IN COMPLEX WITH 3H56-5 DAB
Descriptor: 3H56-5 domain antibody (dAb), SULFATE ION, Tumor necrosis factor receptor superfamily member 5
Authors:Sheriff, S.
Deposit date:2016-02-29
Release date:2016-06-01
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Functional Antagonism of Human CD40 Achieved by Targeting a Unique Species-Specific Epitope.
J.Mol.Biol., 428, 2016

243531

数据于2025-10-22公开中

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