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5ETX
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BU of 5etx by Molmil
Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-Linear (MK-5172 linear analogue)
Descriptor: CHLORIDE ION, NS3 protease, ZINC ION, ...
Authors:Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A.
Deposit date:2015-11-18
Release date:2016-01-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
6I4S
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BU of 6i4s by Molmil
Crystal structure of the disease-causing R447G mutant of the human dihydrolipoamide dehydrogenase
Descriptor: Dihydrolipoyl dehydrogenase, mitochondrial, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Szabo, E, Wilk, P, Hubert, A, Torocsik, B, Weiss, M.S, Adam-Vizi, V, Ambrus, A.
Deposit date:2018-11-10
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Underlying molecular alterations in human dihydrolipoamide dehydrogenase deficiency revealed by structural analyses of disease-causing enzyme variants.
Hum.Mol.Genet., 28, 2019
7A8V
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BU of 7a8v by Molmil
Crystal structure of Polysaccharide monooxygenase from P.verruculosum
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, Lytic polysaccharide monooxygenase, ...
Authors:Nemashkalov, V, Kravchenko, O, Gabdulkhakov, A, Tischenko, S, Rozhkova, A, Sinitsyn, A.
Deposit date:2020-08-31
Release date:2021-10-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.94961083 Å)
Cite:Crystal structure of Polysaccharide monooxygenase from P.verruculosum
To Be Published
8C8E
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BU of 8c8e by Molmil
Crystal structure of phi3T_93 L23D mutant
Descriptor: CALCIUM ION, Phi3T YopN
Authors:Zamora-Caballero, S, Marina, A.
Deposit date:2023-01-19
Release date:2023-10-25
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Antagonistic interactions between phage and host factors control arbitrium lysis-lysogeny decision.
Nat Microbiol, 9, 2024
8SUO
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BU of 8suo by Molmil
BA.2/AZD1061/AZD3152 structure analysis
Descriptor: AZD1061 heavy chain, AZD1061 light chain, AZD3152 heavy chain, ...
Authors:Oganesyan, V, van Dyk, N, Dippel, A, Barnes, A, O'Connor, E.
Deposit date:2023-05-12
Release date:2024-05-15
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:X-ray crystal structure of BA.2 RBD bound by two neutralizing antibodies
To Be Published
8CRB
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BU of 8crb by Molmil
Cryo-EM structure of PcrV/Fab(11-E5)
Descriptor: Heavy chain, Light chain, Maltose/maltodextrin-binding periplasmic protein,Type III secretion protein PcrV
Authors:Yuan, B, Simonis, A, Marlovits, T.C.
Deposit date:2023-03-08
Release date:2023-11-22
Method:ELECTRON MICROSCOPY (4.6 Å)
Cite:Discovery of highly neutralizing human antibodies targeting Pseudomonas aeruginosa.
Cell, 186, 2023
8CR9
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BU of 8cr9 by Molmil
Cryo-EM structure of PcrV/Fab(30-B8)
Descriptor: Heavy chain, Maltose/maltodextrin-binding periplasmic protein,Type III secretion protein PcrV, light chain
Authors:Yuan, B, Simonis, A, Marlovits, T.C.
Deposit date:2023-03-08
Release date:2023-11-22
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Discovery of highly neutralizing human antibodies targeting Pseudomonas aeruginosa.
Cell, 186, 2023
8CC4
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BU of 8cc4 by Molmil
LasB bound to phosphonic acid based inhibitor
Descriptor: CALCIUM ION, Elastase, ZINC ION, ...
Authors:Mueller, R, Sikandar, A.
Deposit date:2023-01-26
Release date:2023-12-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Inhibitors of the Elastase LasB for the Treatment of Pseudomonas aeruginosa Lung Infections.
Acs Cent.Sci., 9, 2023
8PM1
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BU of 8pm1 by Molmil
Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) variant I52V A85Q
Descriptor: FLAVIN MONONUCLEOTIDE, histidine kinase
Authors:Nikolaev, A, Remeeva, A, Gushchin, I.
Deposit date:2023-06-27
Release date:2023-07-05
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Two distinct mechanisms of flavoprotein spectral tuning revealed by low-temperature and time-dependent spectroscopy.
Protein Sci., 33, 2024
7ACX
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BU of 7acx by Molmil
H/L (SLPH/SLPL) complex from C. difficile (R7404 strain)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, S-layer protein, SULFATE ION
Authors:Lanzoni-Mangutchi, P, Barwinska-Sendra, A, Basle, A, El Omari, K, Wagner, A, Salgado, P.S.
Deposit date:2020-09-11
Release date:2022-03-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure and assembly of the S-layer in C. difficile.
Nat Commun, 13, 2022
6RUP
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BU of 6rup by Molmil
Human mitochondrial single-stranded DNA binding protein, SSBP1, at 2.1 A resolution - elucidated sequence
Descriptor: MAGNESIUM ION, SER-SER-SER-SER, Single-stranded DNA-binding protein, ...
Authors:Tarres-Sole, A, Chakraborty, A, Spelbrink, H.N, Delettre, C, Sola, M.
Deposit date:2019-05-28
Release date:2019-10-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Dominant mutations in mtDNA maintenance gene SSBP1 cause optic atrophy and foveopathy.
J.Clin.Invest., 130, 2020
5EW3
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BU of 5ew3 by Molmil
Human Vascular Endothelial Growth Factor Receptor 2 (KDR) Kinase Domain in complex with AAL993
Descriptor: 2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Vascular endothelial growth factor receptor 2
Authors:Stark, W, Goepfert, A.
Deposit date:2015-11-20
Release date:2015-12-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Novel Potent Oral Series of VEGFR2 Inhibitors Abrogate Tumor Growth by Inhibiting Angiogenesis.
J.Med.Chem., 59, 2016
5EXL
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BU of 5exl by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
Descriptor: 1,2-ETHANEDIOL, 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
8BZZ
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BU of 8bzz by Molmil
Crystal structure of carbonic anhydrase 2 4-(dimethylamino)-N-nitrobenzenesulfonamide
Descriptor: 4-(dimethylamino)-~{N}-nitro-benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Angeli, A, Ferraroni, M.
Deposit date:2022-12-15
Release date:2023-12-27
Last modified:2024-07-10
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Diversely N -substituted benzenesulfonamides dissimilarly bind to human carbonic anhydrases: crystallographic investigations of N -nitrosulfonamides.
J Enzyme Inhib Med Chem, 38, 2023
7DCE
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BU of 7dce by Molmil
Cryo-EM structure of human XKR8-basigin complex bound to Fab fragment
Descriptor: 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Heavy chain of Fab fragment, Isoform 2 of Basigin, ...
Authors:Sakuragi, T, Kanai, R, Tsutsumi, A, Narita, H, Onishi, E, Miyazaki, T, Baba, T, Nakagawa, A, Kikkawa, M, Toyoshima, C, Nagata, S.
Deposit date:2020-10-26
Release date:2021-10-20
Last modified:2024-01-24
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:The tertiary structure of the human Xkr8-Basigin complex that scrambles phospholipids at plasma membranes.
Nat.Struct.Mol.Biol., 28, 2021
7D9L
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BU of 7d9l by Molmil
Crystal structure of E. coli Grx2: Enzyme inhibited state in complex with Zinc and glutathione sulfinic acid
Descriptor: CHLORIDE ION, Glutaredoxin, L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE, ...
Authors:Sreekumar, S.N, Arockiasamy, A.
Deposit date:2020-10-13
Release date:2021-10-27
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Crystal structure of E. coli Grx2: Enzyme inhibited state in complex with Zinc and glutathione sulfinic acid
To Be Published
5EXM
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BU of 5exm by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XIa light chain, SULFATE ION, ...
Authors:Wei, A.
Deposit date:2015-11-23
Release date:2016-04-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
6LMK
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BU of 6lmk by Molmil
Cryo-EM structure of the human glucagon receptor in complex with Gs
Descriptor: Glucagon, Glucagon receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Qiao, A, Han, S, Tai, L, Sun, F, Zhao, Q, Wu, B.
Deposit date:2019-12-26
Release date:2020-04-01
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Structural basis of Gsand Girecognition by the human glucagon receptor.
Science, 367, 2020
8CKO
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BU of 8cko by Molmil
PBP AccA from A.tumefaciens C58 in complex with agrocinopine C-like
Descriptor: 2-O-phosphono-alpha-D-glucopyranose, 2-O-phosphono-beta-D-glucopyranose, ABC transporter substrate-binding protein, ...
Authors:Morera, S, Vigouroux, A.
Deposit date:2023-02-16
Release date:2024-01-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.421 Å)
Cite:A highly conserved ligand-binding site for AccA transporters of antibiotic and quorum-sensing regulator in Agrobacterium leads to a different specificity.
Biochem.J., 481, 2024
8CKE
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BU of 8cke by Molmil
PBP AccA from A.tumefaciens C58 in complex with agrocinopine A in space group I222
Descriptor: 1,2-ETHANEDIOL, 2-O-phosphono-alpha-L-arabinopyranose, 2-O-phosphono-beta-L-arabinopyranose, ...
Authors:Morera, S, Vigouroux, A.
Deposit date:2023-02-15
Release date:2024-01-24
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.298 Å)
Cite:A highly conserved ligand-binding site for AccA transporters of antibiotic and quorum-sensing regulator in Agrobacterium leads to a different specificity.
Biochem.J., 481, 2024
7YV1
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BU of 7yv1 by Molmil
Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab
Descriptor: GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, KA30L Fab H-chain, ...
Authors:Irie, M, Fukami, T.A, Matsuo, A, Saka, K, Nishimura, M, Saito, H, Torizawa, T, Tanada, M, Ohta, A.
Deposit date:2022-08-18
Release date:2023-07-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.454 Å)
Cite:Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
7YUZ
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BU of 7yuz by Molmil
Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784
Descriptor: AP8784, GUANOSINE-5'-DIPHOSPHATE, IODIDE ION, ...
Authors:Irie, M, Fukami, T.A, Tanada, M, Ohta, A, Torizawa, T.
Deposit date:2022-08-18
Release date:2023-07-26
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.878 Å)
Cite:Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
8OYC
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BU of 8oyc by Molmil
Time-resolved SFX structure of the class II photolyase complexed with a thymine dimer (100 microsecond timpeoint)
Descriptor: COUNTERSTRAND-OLIGONUCLEOTIDE, CPD-COMPRISING OLIGONUCLEOTIDE, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ...
Authors:Lane, T.J, Christou, N.-E, Melo, D.V.M, Apostolopoulou, V, Pateras, A, Mashhour, A.R, Galchenkova, M, Gunther, S, Reinke, P, Kremling, V, Oberthuer, D, Henkel, A, Sprenger, J, Scheer, T.E.S, Lange, E, Yefanov, O.N, Middendorf, P, Sellberg, J.A, Schubert, R, Fadini, A, Cirelli, C, Beale, E.V, Johnson, P, Dworkowski, F, Ozerov, D, Bertrand, Q, Wranik, M, Zitter, E.D, Turk, D, Bajt, S, Chapman, H, Bacellar, C.
Deposit date:2023-05-03
Release date:2023-11-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Time-resolved crystallography captures light-driven DNA repair.
Science, 382, 2023
4HVI
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BU of 4hvi by Molmil
JAK3 kinase domain in complex with 2-Cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid ((R)-1-methyl-2-oxo-2-piperidin-1-yl-ethyl)-amide
Descriptor: 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide, Tyrosine-protein kinase JAK3
Authors:Kuglstatter, A, Shao, A.
Deposit date:2012-11-06
Release date:2013-01-16
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
J.Med.Chem., 56, 2013
5FIO
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BU of 5fio by Molmil
DARPins as a new tool for experimental phasing in protein crystallography
Descriptor: MALTOSE-BINDING PERIPLASMIC PROTEIN, MERCURY (II) ION, NI3C DARPIN MUTANT5 HG-SITE N1
Authors:Batyuk, A, Honegger, A, Andres, F, Briand, C, Gruetter, M, Plueckthun, A.
Deposit date:2015-09-30
Release date:2016-11-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Darpins as a New Tool for Experimental Phasing in Protein Crystallography
To be Published

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