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6NIU
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BU of 6niu by Molmil
Crystal structure of a human anti-ZIKV-DENV neutralizing antibody MZ4 in complex with ZIKV E glycoprotein
Descriptor: Envelope protein E, Human MZ4 Fab heavy chain, Human MZ4 Fab light chain
Authors:Sankhala, R.S, Dussupt, V, Donofrio, G, Choe, M, Modjarrad, K, Michael, N.L, Krebs, S.J, Joyce, M.G.
Deposit date:2018-12-31
Release date:2019-12-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (4.303 Å)
Cite:Potent Zika and dengue cross-neutralizing antibodies induced by Zika vaccination in a dengue-experienced donor.
Nat. Med., 26, 2020
5MPI
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BU of 5mpi by Molmil
Structural Basis of Gene Regulation by the Grainyhead Transcription Factor Superfamily
Descriptor: Grainyhead-like protein 1 homolog
Authors:Ming, Q, Roske, Y, Schuetz, A, Walentin, K, Ibraimi, I, Schmidt-Ott, K.M, Heinemann, U.
Deposit date:2016-12-16
Release date:2018-01-17
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.345 Å)
Cite:Structural basis of gene regulation by the Grainyhead/CP2 transcription factor family.
Nucleic Acids Res., 46, 2018
6NPR
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BU of 6npr by Molmil
Crystal structure of H-2Dd with C84-C139 disulfide in complex with gp120 derived peptide P18-I10
Descriptor: ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ...
Authors:Toor, J, McShan, A.C, Tripathi, S.M, Sgourakis, N.G.
Deposit date:2019-01-18
Release date:2020-01-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Molecular determinants of chaperone interactions on MHC-I for folding and antigen repertoire selection.
Proc.Natl.Acad.Sci.USA, 116, 2019
5NPN
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BU of 5npn by Molmil
Refined structure of cytotoxin I
Descriptor: Cytotoxin 1
Authors:Dubinnyi, M.A, Dubovskii, P.V, Arseniev, A.S.
Deposit date:2017-04-17
Release date:2018-04-04
Last modified:2019-05-08
Method:SOLUTION NMR
Cite:Structural and Dynamic "Portraits" of Recombinant and Native Cytotoxin I from Naja oxiana: How Close Are They?
Biochemistry, 56, 2017
3JV2
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BU of 3jv2 by Molmil
Crystal Structure of B. subtilis SecA with bound peptide
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Protein translocase subunit SecA, ...
Authors:Zimmer, J.
Deposit date:2009-09-15
Release date:2009-11-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Conformational flexibility and peptide interaction of the translocation ATPase SecA.
J.Mol.Biol., 394, 2009
6CKO
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BU of 6cko by Molmil
Crystal structure of an AF10 fragment
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, Protein AF-10, ...
Authors:Zhang, H, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC)
Deposit date:2018-02-28
Release date:2018-03-21
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and functional analysis of the DOT1L-AF10 complex reveals mechanistic insights into MLL-AF10-associated leukemogenesis.
Genes Dev., 32, 2018
6NK1
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BU of 6nk1 by Molmil
EphA2 LBD in complex with bA-WLA-YRPKbio peptide
Descriptor: ACETATE ION, Ephrin type-A receptor 2, GLYCEROL, ...
Authors:Lechtenberg, B.C, Pasquale, E.B.
Deposit date:2019-01-04
Release date:2019-05-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Engineering nanomolar peptide ligands that differentially modulate EphA2 receptor signaling.
J.Biol.Chem., 294, 2019
6CDT
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BU of 6cdt by Molmil
Structure of Human Anaplastic Lymphoma Kinase Domain
Descriptor: ALK tyrosine kinase receptor
Authors:McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
Deposit date:2018-02-09
Release date:2019-02-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Reviving B-Factors: Activating ALK Mutations Increase Protein Dynamics of the Unphosphorylated Kinase.
ACS Med Chem Lett, 9, 2018
6CFI
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BU of 6cfi by Molmil
Crystal structure of Rad4-Rad23 bound to a 6-4 photoproduct UV lesion
Descriptor: DNA (5'-D(*AP*TP*TP*GP*TP*AP*GP*CP*(T64)P*TP*GP*GP*AP*TP*GP*TP*TP*GP*AP*GP*TP*CP*A)-3'), DNA repair protein RAD4, DNA('-D(*TP*TP*GP*AP*CP*TP*CP*AP*AP*CP*AP*TP*CP*CP*AP*AP*AP*GP*CP*TP*AP*CP*AP*A)-'), ...
Authors:Min, J, Jeffrey, P.D.
Deposit date:2018-02-15
Release date:2019-02-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.36241913 Å)
Cite:Structure and mechanism of pyrimidine-pyrimidone (6-4) photoproduct recognition by the Rad4/XPC nucleotide excision repair complex.
Nucleic Acids Res., 47, 2019
6NQY
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BU of 6nqy by Molmil
Flagellar protein FcpA from Leptospira biflexa / ab-centered monoclinic form
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, Flagellar coiling protein A, ...
Authors:Mechaly, A, Larrieux, N, Trajtenberg, F, Buschiazzo, A.
Deposit date:2019-01-22
Release date:2020-01-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:An asymmetric sheath controls flagellar supercoiling and motility in the Leptospira spirochete.
Elife, 9, 2020
6CSV
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BU of 6csv by Molmil
The structure of the Cep63-Cep152 heterotetrameric complex
Descriptor: Centrosomal protein of 63 kDa,Centrosomal protein of 152 kDa
Authors:Lee, E, Chen, Y, Zhang, L, Kim, T.S, Ahn, J.I, Park, J.E, Lee, K.S.
Deposit date:2018-03-21
Release date:2019-03-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Molecular architecture of a cylindrical self-assembly at human centrosomes.
Nat Commun, 10, 2019
5CTR
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BU of 5ctr by Molmil
Crystal structure of human SART3 HAT-C domain-human USP4 DUSP-UBL domain complex
Descriptor: Squamous cell carcinoma antigen recognized by T-cells 3, Ubiquitin carboxyl-terminal hydrolase 4
Authors:Park, J.K, Kim, E.E.
Deposit date:2015-07-24
Release date:2016-04-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.012 Å)
Cite:Structural basis for recruiting and shuttling of the spliceosomal deubiquitinase USP4 by SART3
Nucleic Acids Res., 44, 2016
5MB6
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BU of 5mb6 by Molmil
Cocktail experiment D: fragments 308 and 333 at 50mM concentration
Descriptor: Endothiapepsin, GLYCEROL, SULFATE ION
Authors:Radeva, N, Koester, H, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:Comparison of cocktail versus single soaking experiments
To Be Published
6CL2
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BU of 6cl2 by Molmil
Caspase-7 in complex with Ac-ATS009-KE
Descriptor: ACE-1MH-ASP-PF5-PHE-1U8, Caspase-7 subunit p11, Caspase-7 subunit p20
Authors:Solania, A.T, Gonzalez-Paez, G.E, Wolan, D.W.
Deposit date:2018-03-01
Release date:2019-03-06
Last modified:2020-09-23
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Selective and Rapid Cell-Permeable Inhibitor of Human Caspase-3.
Acs Chem.Biol., 14, 2019
6G58
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BU of 6g58 by Molmil
Structure of the alanine racemase from Staphylococcus aureus in complex with a pyridoxal 5' phosphate-derivative
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, (6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate, ...
Authors:Hoegl, A, Sieber, S.A, Schneider, S.
Deposit date:2018-03-29
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mining the cellular inventory of pyridoxal phosphate-dependent enzymes with functionalized cofactor mimics.
Nat Chem, 10, 2018
6BWE
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BU of 6bwe by Molmil
Sortase A from Corynebacterium diphtheriae, lid mutant
Descriptor: Putative fimbrial associated sortase-like protein
Authors:Osipiuk, J, Chang, C, Huang, I.H, Ton-That, H, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2017-12-14
Release date:2017-12-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:In vitro reconstitution of sortase-catalyzed pilus polymerization reveals structural elements involved in pilin cross-linking.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5MB3
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BU of 5mb3 by Molmil
Fragment 333 at a concentration of 50mM in complex with Endothiapepsin
Descriptor: 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, Endothiapepsin, ...
Authors:Radeva, N, Heine, A, Klebe, G.
Deposit date:2016-11-07
Release date:2017-12-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.049 Å)
Cite:Comparison of cocktails versus single soaking experiments
To Be Published
3JZ2
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BU of 3jz2 by Molmil
Crystal structure of human thrombin mutant N143P in E* form
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Thrombin heavy chain, ...
Authors:Niu, W, Chen, Z, Bush-Pelc, L.A, Bah, A, Gandhi, P.S, Di Cera, E.
Deposit date:2009-09-22
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Mutant N143P reveals how Na+ activates thrombin
J.Biol.Chem., 284, 2009
6BXS
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BU of 6bxs by Molmil
Crystal structure of Toxoplasma gondii Mitochondrial Association Factor 1 A (MAF1A)
Descriptor: SULFATE ION, mitochondrial association factor 1
Authors:Ramaswamy, R, Boulanger, M.J.
Deposit date:2017-12-18
Release date:2018-12-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Toxoplasma gondii locus required for the direct manipulation of host mitochondria has maintained multiple ancestral functions.
Mol. Microbiol., 108, 2018
3JA6
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BU of 3ja6 by Molmil
Cryo-electron Tomography and All-atom Molecular Dynamics Simulations Reveal a Novel Kinase Conformational Switch in Bacterial Chemotaxis Signaling
Descriptor: Chemotaxis protein CheA, Chemotaxis protein CheW, Methyl-accepting chemotaxis protein 2
Authors:Cassidy, C.K, Himes, B.A, Alvarez, F.J, Ma, J, Zhao, G, Perilla, J.R, Schulten, K, Zhang, P.
Deposit date:2015-04-21
Release date:2015-12-09
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (12.7 Å)
Cite:CryoEM and computer simulations reveal a novel kinase conformational switch in bacterial chemotaxis signaling.
Elife, 4, 2015
6BMR
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BU of 6bmr by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244
Descriptor: 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one, GLYCEROL, PHOSPHATE ION, ...
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.205 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018
3JVR
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BU of 3jvr by Molmil
Characterization of the Chk1 allosteric inhibitor binding site
Descriptor: (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate, Serine/threonine-protein kinase Chk1
Authors:Chen, P.
Deposit date:2009-09-17
Release date:2009-10-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Characterization of the CHK1 allosteric inhibitor binding site.
Biochemistry, 48, 2009
5DAX
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BU of 5dax by Molmil
Fe(II)/(alpha)ketoglutarate-dependent dioxygenase AsqJ in complex with demethylated cyclopeptin
Descriptor: 2-OXOGLUTARIC ACID, NICKEL (II) ION, Phytanoyl-CoA dioxygenase family protein (AFU_orthologue AFUA_8G00230), ...
Authors:Groll, M, Braeuer, A.
Deposit date:2015-08-20
Release date:2015-11-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of the Dioxygenase AsqJ: Mechanistic Insights into a One-Pot Multistep Quinolone Antibiotic Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
5DEM
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BU of 5dem by Molmil
Structure of Pseudomonas aeruginosa LpxA
Descriptor: Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, PHOSPHATE ION
Authors:Smith, E.W, Chen, Y.
Deposit date:2015-08-25
Release date:2015-09-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structures of Pseudomonas aeruginosa LpxA Reveal the Basis for Its Substrate Selectivity.
Biochemistry, 54, 2015
6BMY
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BU of 6bmy by Molmil
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitors SHP099 and SHP844
Descriptor: 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline, 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, GLYCEROL, ...
Authors:Stams, T, Fodor, M.
Deposit date:2017-11-15
Release date:2018-01-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Dual Allosteric Inhibition of SHP2 Phosphatase.
ACS Chem. Biol., 13, 2018

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