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6W3R
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BU of 6w3r by Molmil
Crystal structure of ligand-binding domain of Campylobacter jejuni chemoreceptor Tlp3 in complex with 3-methylisoleucine
Descriptor: 3-methyl-L-alloisoleucine, CHLORIDE ION, Methyl-accepting chemotaxis protein, ...
Authors:Khan, M.F, Machuca, M.A, Rahman, M.M, Roujeinikova, A.
Deposit date:2020-03-09
Release date:2020-05-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Structure-Activity Relationship Study Reveals the Molecular Basis for Specific Sensing of Hydrophobic Amino Acids by theCampylobacter jejuniChemoreceptor Tlp3.
Biomolecules, 10, 2020
7MAC
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BU of 7mac by Molmil
HIV-1 Protease (I84V) in Complex with PD4 (LR4-23)
Descriptor: Protease, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:HIV-1 Protease (I84V) in Complex with PD4 (LR4-23)
To Be Published
5VGM
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BU of 5vgm by Molmil
Crystal structure of dihydroorotase pyrC from Vibrio cholerae in complex with zinc at 1.95 A resolution.
Descriptor: ACETATE ION, CHLORIDE ION, Dihydroorotase, ...
Authors:Lipowska, J, Shabalin, I.G, Miks, C.D, Winsor, J, Cooper, D.R, Shuvalova, L, Kwon, K, Lewinski, K, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2017-04-11
Release date:2017-04-26
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pyrimidine biosynthesis in pathogens - Structures and analysis of dihydroorotases from Yersinia pestis and Vibrio cholerae.
Int.J.Biol.Macromol., 136, 2019
5I3Y
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BU of 5i3y by Molmil
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9
Descriptor: Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
Authors:Whittington, D.A, Long, A.M.
Deposit date:2016-02-11
Release date:2016-03-30
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
6WC0
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BU of 6wc0 by Molmil
Crystal structure of AceCas9 bound with guide RNA and DNA with 5'-NNNTC-3' PAM
Descriptor: CRISPR-associated endonuclease, Csn1 family, DNA (30-MER), ...
Authors:Li, H, Das, A.
Deposit date:2020-03-28
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.61 Å)
Cite:The molecular basis for recognition of 5'-NNNCC-3' PAM and its methylation state by Acidothermus cellulolyticus Cas9.
Nat Commun, 11, 2020
7MAK
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BU of 7mak by Molmil
HIV-1 Protease (I84V) in Complex with PU7 (LR3-67)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.972 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
8VG9
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BU of 8vg9 by Molmil
Crystallographic structure of Ruminococcus champanellensis xylanase (RcXyn30A)
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, FLUORIDE ION, ...
Authors:Vacilotto, M.M, Araujo, E.A, Polikarpov, I.
Deposit date:2023-12-24
Release date:2024-12-25
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Crystallographic structure of Ruminococcus champanellensis xylanase (RcXyn30A)
To Be Published
7MAE
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BU of 7mae by Molmil
HIV-1 Protease (I84V) in Complex with PU1 (LR3-46)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.735 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
5I8I
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BU of 5i8i by Molmil
Crystal Structure of the K. lactis Urea Amidolyase
Descriptor: Urea Amidolyase
Authors:Zhao, J, Xiang, S.
Deposit date:2016-02-19
Release date:2017-04-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (6.5 Å)
Cite:Structure and function of urea amidolyase.
Biosci. Rep., 38, 2018
8VVC
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BU of 8vvc by Molmil
Cryo-EM structure of human ABC transporter (hABCC1) with nucleotide-binding domain 2
Descriptor: Multidrug resistance-associated protein 1
Authors:Shinde, O, Li, P.
Deposit date:2024-01-30
Release date:2024-12-25
Last modified:2025-01-29
Method:ELECTRON MICROSCOPY (4.32 Å)
Cite:Structures of ATP-binding cassette transporter ABCC1 reveal the molecular basis of cyclic dinucleotide cGAMP export.
Immunity, 58, 2025
7M9N
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BU of 7m9n by Molmil
HIV-1 Protease (I84V) in Complex with LR3-68
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
7M9K
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BU of 7m9k by Molmil
HIV-1 Protease WT (NL4-3) in Complex with LR3-48
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.838 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
6VIP
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BU of 6vip by Molmil
TUDOR DOMAIN OF TUMOR SUPPRESSOR P53BP1 WITH MFP-6008
Descriptor: TP53-binding protein 1, UNKNOWN ATOM OR ION, {4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
Authors:The, J, Hong, Z, Dong, A, Headey, S, Gunzburg, M, Doak, B, James, L.I, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC)
Deposit date:2020-01-13
Release date:2020-02-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:TUDOR DOMAIN OF TUMOR SUPPRESSOR P53BP1 WITH MFP-6008
to be published
5VIX
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BU of 5vix by Molmil
Crystal structure of Polyubiquitin with 3 ub domains, domains 1 and 2, from Naegleria fowleri ATCC 30863
Descriptor: NITRATE ION, Polyubiquitin
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2017-04-17
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal structure of polyubiquitin with 3 ub domains, domains 1 and 2, from Naegleria fowleri ATCC 30863
TO BE PUBLISHED
5I5L
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BU of 5i5l by Molmil
The photosensory module (PAS-GAF-PHY) of the bacterial phytochrome Agp1 (AtBphP1) in the Pr form, chromophore modelled with an endocyclic double bond in pyrrole ring A
Descriptor: BILIVERDINE IX ALPHA, Bacteriophytochrome protein, CALCIUM ION, ...
Authors:Nagano, S, Scheerer, P, Zubow, K, Lamparter, T, Krauss, N.
Deposit date:2016-02-15
Release date:2016-08-03
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The Crystal Structures of the N-terminal Photosensory Core Module of Agrobacterium Phytochrome Agp1 as Parallel and Anti-parallel Dimers.
J.Biol.Chem., 291, 2016
7MAG
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BU of 7mag by Molmil
HIV-1 Protease (I84V) in Complex with PU3 (LR3-69)
Descriptor: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
5VJ5
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BU of 5vj5 by Molmil
Horse Liver Alcohol Dehydrogenase Complexed with 1,10-Phenanthroline
Descriptor: 1,10-PHENANTHROLINE, Alcohol dehydrogenase E chain, ZINC ION
Authors:Plapp, B.V, Baskar Raj, S, Ramaswamy, S.
Deposit date:2017-04-18
Release date:2017-05-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Horse Liver Alcohol Dehydrogenase: Zinc Coordination and Catalysis.
Biochemistry, 56, 2017
6VIY
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BU of 6viy by Molmil
BRD2_Bromodomain2 complex with pyrrolopyridone compound 27
Descriptor: 4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide, Bromodomain-containing protein 2
Authors:Longenecker, K.L, Park, C.H, Qiu, W.
Deposit date:2020-01-14
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.904 Å)
Cite:Discovery ofN-Ethyl-4-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (ABBV-744), a BET Bromodomain Inhibitor with Selectivity for the Second Bromodomain.
J.Med.Chem., 63, 2020
6VJ3
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BU of 6vj3 by Molmil
Carbonic Anhydrase II in complex with pyrimidine-based inhibitor
Descriptor: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Lomelino, C.L, McKenna, R.
Deposit date:2020-01-14
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells.
Eur.J.Med.Chem., 190, 2020
7M9P
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BU of 7m9p by Molmil
HIV-1 Protease (I84V) in Complex with LR3-55
Descriptor: Protease, SULFATE ION, diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.819 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
5VPV
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BU of 5vpv by Molmil
Crystal structure of Apo Cryptococcus neoformans H99 Acetyl-CoA Synthetase with an Acetylated Active Site Lysine
Descriptor: Acetyl-coenzyme A synthetase, GLYCEROL, PHOSPHATE ION
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID), Fox III, D, Davies, D.R, Calhoun, B.
Deposit date:2017-05-05
Release date:2017-05-17
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of Apo Cryptococcus neoformans H99 Acetyl-CoA Synthetase with an Acetylated Active Site Lysine
to be published
7M9I
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BU of 7m9i by Molmil
HIV-1 Protease (I84V) in Complex with LR2-26
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.817 Å)
Cite:HIV-1 Protease (I84V) in Complex with LR2-26
To Be Published
7MAJ
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BU of 7maj by Molmil
HIV-1 Protease (I84V) in Complex with PU6 (LR3-66)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.871 Å)
Cite:HIV-1 Protease in Complex with ligands
To Be Published
6W5E
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BU of 6w5e by Molmil
Class D beta-lactamase BSU-2
Descriptor: 1,2-ETHANEDIOL, BSU-2 beta-lactamase, MALONATE ION
Authors:Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M.
Deposit date:2020-03-13
Release date:2020-06-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:A surface loop modulates activity of the Bacillus class D beta-lactamases.
J.Struct.Biol., 211, 2020
5VJM
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BU of 5vjm by Molmil
Crystal structure of H7 hemagglutinin mutant (V186K, K193T, G228S) from the influenza virus A/Shanghai/2/2013 (H7N9) with LSTa
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2, ...
Authors:Zhu, X, Wilson, I.A.
Deposit date:2017-04-19
Release date:2017-05-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.909 Å)
Cite:Three mutations switch H7N9 influenza to human-type receptor specificity.
PLoS Pathog., 13, 2017

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