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6HWZ
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BU of 6hwz by Molmil
Selenols: a new class of Carbonic Anhydrase inhibitors
Descriptor: Carbonic anhydrase 1, ZINC ION, benzeneselenol
Authors:Angeli, A, Ferraroni, M.
Deposit date:2018-10-15
Release date:2018-12-26
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Selenols: a new class of carbonic anhydrase inhibitors.
Chem. Commun. (Camb.), 55, 2019
1CC8
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BU of 1cc8 by Molmil
CRYSTAL STRUCTURE OF THE ATX1 METALLOCHAPERONE PROTEIN
Descriptor: BENZAMIDINE, MERCURY (II) ION, PROTEIN (METALLOCHAPERONE ATX1)
Authors:Rosenzweig, A.C, Huffman, D.L, Pufahl, M.Y.R.A, Hou, T.V.O, Wernimont, A.K.
Deposit date:1999-03-04
Release date:1999-12-12
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Crystal structure of the Atx1 metallochaperone protein at 1.02 A resolution.
Structure Fold.Des., 7, 1999
5N4A
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BU of 5n4a by Molmil
Crystal structure of Chlamydomonas IFT80
Descriptor: GLYCEROL, Intraflagellar transport protein 80, OXALATE ION
Authors:Taschner, M, Mourao, A.
Deposit date:2017-02-10
Release date:2018-02-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Crystal structure of intraflagellar transport protein 80 reveals a homo-dimer required for ciliogenesis.
Elife, 7, 2018
5N6F
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BU of 5n6f by Molmil
Crystal structure of TGT in complex with guanine fragment
Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GUANINE, ...
Authors:Hassaan, E, Heine, A, Klebe, G.
Deposit date:2017-02-15
Release date:2018-03-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.11909521 Å)
Cite:Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies.
Chemmedchem, 15, 2020
8SFM
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BU of 8sfm by Molmil
Crystal structure of the engineered SsoPox variant IVB10 in alternate state
Descriptor: 1,2-ETHANEDIOL, Aryldialkylphosphatase, COBALT (II) ION, ...
Authors:Jacquet, P, Billot, R, Shimon, A, Hoekstra, N, Bergonzi, C, Jenks, A, Daude, D, Elias, M.H.
Deposit date:2023-04-11
Release date:2024-04-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Changes in Active Site Loops Conformation Relates to a Transition from Lactonase to Phosphotriesterase
To Be Published
5NKW
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BU of 5nkw by Molmil
X-ray crystal structure of an AA9 LPMO
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, CHLORIDE ION, ...
Authors:Tandrup, T, Frandsen, K.E.H, Poulsen, J.-C.N, Lo Leggio, L.
Deposit date:2017-04-03
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Structural and electronic determinants of lytic polysaccharide monooxygenase reactivity on polysaccharide substrates.
Nat Commun, 8, 2017
5NL4
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BU of 5nl4 by Molmil
Crystal structure of Zn1.3-E16V human ubiquitin (hUb) mutant adduct, from a solution 35 mM zinc acetate/1.3 mM E16V hUb
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Fermani, S, Falini, G.
Deposit date:2017-04-04
Release date:2017-04-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.32 Å)
Cite:Aggregation Pathways of Native-Like Ubiquitin Promoted by Single-Point Mutation, Metal Ion Concentration, and Dielectric Constant of the Medium.
Chemistry, 24, 2018
7XY9
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BU of 7xy9 by Molmil
Cryo-EM structure of secondary alcohol dehydrogenases TbSADH after carrier-free immobilization based on weak intermolecular interactions
Descriptor: MAGNESIUM ION, NADP-dependent isopropanol dehydrogenase, ZINC ION
Authors:Chen, Q, Li, X, Yang, F, Qu, G, Sun, Z.T, Wang, Y.J.
Deposit date:2022-06-01
Release date:2023-06-07
Last modified:2024-05-08
Method:ELECTRON MICROSCOPY (2.12 Å)
Cite:Active and stable alcohol dehydrogenase-assembled hydrogels via synergistic bridging of triazoles and metal ions.
Nat Commun, 14, 2023
1C6Z
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BU of 1c6z by Molmil
ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.
Descriptor: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PROTEIN (PROTEASE)
Authors:Munshi, S.
Deposit date:1999-12-28
Release date:2000-12-28
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:An alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors as a result of concerted structural change in the 80s loop of the protease.
Acta Crystallogr.,Sect.D, 56, 2000
5NMK
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BU of 5nmk by Molmil
HLA A02 presenting SLFNTIAVL
Descriptor: 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ...
Authors:Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K.
Deposit date:2017-04-06
Release date:2017-11-15
Last modified:2017-12-20
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Dual Molecular Mechanisms Govern Escape at Immunodominant HLA A2-Restricted HIV Epitope.
Front Immunol, 8, 2017
1H25
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BU of 1h25 by Molmil
CDK2/Cyclin A in complex with an 11-residue recruitment peptide from retinoblastoma-associated protein
Descriptor: CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, RETINOBLASTOMA-ASSOCIATED PROTEIN
Authors:Tews, I, Cheng, K.Y, Lowe, E.D, Noble, M.E.M, Brown, N.R, Gul, S, Gamblin, S, Johnson, L.N.
Deposit date:2002-07-31
Release date:2003-02-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Specificity Determinants of Recruitment Peptides Bound to Phospho-Cdk2/Cyclin A
Biochemistry, 41, 2002
6I0K
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BU of 6i0k by Molmil
Structure of quinolinate synthase in complex with 4-mercaptophthalic acid
Descriptor: 4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid, CHLORIDE ION, IRON/SULFUR CLUSTER, ...
Authors:Volbeda, A, Fontecilla-Camps, J.C.
Deposit date:2018-10-26
Release date:2019-03-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Design of specific inhibitors of quinolinate synthase based on [4Fe-4S] cluster coordination.
Chem.Commun.(Camb.), 55, 2019
5N30
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BU of 5n30 by Molmil
Crystal structure of the V72I mutant of the mouse alpha-Dystroglycan N-terminal region
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dystroglycan
Authors:Cassetta, A, Covaceuszach, S, Brancaccio, A, Sciandra, F, Bozzi, M, Bigotti, M.G, Konarev, P.V.
Deposit date:2017-02-08
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The effect of the pathological V72I, D109N and T190M missense mutations on the molecular structure of alpha-dystroglycan.
PLoS ONE, 12, 2017
6GNT
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BU of 6gnt by Molmil
Crystal Structure of Leishmania major N-Myristoyltransferase (NMT) With Bound Myristoyl-CoA and a Quionlinyl aryl sulphonamide ligand
Descriptor: 4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase, ...
Authors:Robinson, D.A, Harrison, J.R, Brand, S, Smith, V.C, Thompson, S, Smith, A, Davies, K, Mok, N.Y, Torrie, L.S, Collie, I, Hallyburton, I, Norval, S, Simeons, F.R.C, Stojanovski, L, Frearson, J.A, Brenk, R, Wyatt, P.G, Gilbert, I.H, Read, K.D.
Deposit date:2018-05-31
Release date:2018-09-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors.
J. Med. Chem., 61, 2018
5N05
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BU of 5n05 by Molmil
X-ray crystal structure of an LPMO
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Auxiliary activity 9, CHLORIDE ION, ...
Authors:Frandsen, K.E.H, Poulsen, J.-C.N, Lo Leggio, L.
Deposit date:2017-02-02
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Unliganded and substrate bound structures of the cellooligosaccharide active lytic polysaccharide monooxygenase LsAA9A at low pH.
Carbohydr. Res., 448, 2017
6SV3
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BU of 6sv3 by Molmil
Structure of coproheme-LmCpfC
Descriptor: 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX, Ferrochelatase, GLYCEROL
Authors:Hofbauer, S, Helm, J, Djinovic-Carugo, K, Furtmueller, P.G.
Deposit date:2019-09-17
Release date:2019-12-18
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.64000869 Å)
Cite:Crystal structures and calorimetry reveal catalytically relevant binding mode of coproporphyrin and coproheme in coproporphyrin ferrochelatase.
Febs J., 287, 2020
8E2W
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BU of 8e2w by Molmil
Structure of CRISPR-Associated DinG
Descriptor: CasDinG
Authors:Domgaard, H, Jackson, R.N.
Deposit date:2022-08-16
Release date:2023-06-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:CasDinG is a 5'-3' dsDNA and RNA/DNA helicase with three accessory domains essential for type IV CRISPR immunity.
Nucleic Acids Res., 51, 2023
5ND9
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BU of 5nd9 by Molmil
Hibernating ribosome from Staphylococcus aureus (Rotated state)
Descriptor: 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ...
Authors:Khusainov, I, Vicens, Q, Ayupov, R, Usachev, K, Myasnikov, A, Simonetti, A, Validov, S, Kieffer, B, Yusupova, G, Yusupov, M, Hashem, Y.
Deposit date:2017-03-07
Release date:2017-06-28
Last modified:2024-05-15
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Structures and dynamics of hibernating ribosomes from Staphylococcus aureus mediated by intermolecular interactions of HPF.
EMBO J., 36, 2017
6H4C
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BU of 6h4c by Molmil
A polyamorous repressor: deciphering the evolutionary strategy used by the phage-inducible chromosomal islands to spread in nature.
Descriptor: DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, NICKEL (II) ION, ...
Authors:Ciges-Tomas, J.R, Alite, C, Bowring, J.Z, Donderis, J, Penades, J.R, Marina, A.
Deposit date:2018-07-20
Release date:2019-08-28
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:The structure of a polygamous repressor reveals how phage-inducible chromosomal islands spread in nature.
Nat Commun, 10, 2019
6EMR
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BU of 6emr by Molmil
Solution structure of the LEDGF/p75 IBD - IWS1 (aa 446-548) complex
Descriptor: PC4 and SFRS1-interacting protein,Protein IWS1 homolog
Authors:Veverka, V.
Deposit date:2017-10-03
Release date:2018-07-25
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:Affinity switching of the LEDGF/p75 IBD interactome is governed by kinase-dependent phosphorylation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
1UOR
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BU of 1uor by Molmil
X-RAY STUDY OF RECOMBINANT HUMAN SERUM ALBUMIN. PHASES DETERMINED BY MOLECULAR REPLACEMENT METHOD, USING LOW RESOLUTION STRUCTURE MODEL OF TETRAGONAL FORM OF HUMAN SERUM ALBUMIN
Descriptor: SERUM ALBUMIN
Authors:Carter, D.C, Ho, J.X.
Deposit date:1998-03-10
Release date:1998-05-27
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Atomic structure and chemistry of human serum albumin.
Nature, 358, 1992
6EMO
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BU of 6emo by Molmil
Solution structure of the LEDGF/p75 IBD - JPO2 (aa 1-32) complex
Descriptor: PC4 and SFRS1-interacting protein,LEDGF/p75 IBD-JPO2 M1
Authors:Veverka, V.
Deposit date:2017-10-03
Release date:2018-07-25
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:Affinity switching of the LEDGF/p75 IBD interactome is governed by kinase-dependent phosphorylation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6EMQ
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BU of 6emq by Molmil
Solution structure of the LEDGF/p75 IBD - MLL1 (aa 111-160) complex
Descriptor: PC4 and SFRS1-interacting protein,Histone-lysine N-methyltransferase 2A
Authors:Veverka, V.
Deposit date:2017-10-03
Release date:2018-08-01
Last modified:2024-06-19
Method:SOLUTION NMR
Cite:Affinity switching of the LEDGF/p75 IBD interactome is governed by kinase-dependent phosphorylation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
1O7N
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BU of 1o7n by Molmil
NAPHTHALENE 1,2-DIOXYGENASE, TERNARY COMPLEX WITH DIOXYGEN AND INDOLE
Descriptor: 1,2-ETHANEDIOL, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Karlsson, A, Parales, J.V, Parales, R.E, Gibson, D.T, Eklund, H, Ramaswamy, S.
Deposit date:2002-11-11
Release date:2003-02-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of Naphthalene Dioxygenase: Side-on Binding of Dioxygen to Iron
Science, 299, 2003
5M58
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BU of 5m58 by Molmil
Crystal structure of CouO, a C-methyltransferase from Streptomyces rishiriensis
Descriptor: C-methyltransferase CouO, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Pavkov-Keller, T, Gruber, K.
Deposit date:2016-10-20
Release date:2017-02-15
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal Structure and Catalytic Mechanism of CouO, a Versatile C-Methyltransferase from Streptomyces rishiriensis.
PLoS ONE, 12, 2017

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