5UE3
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![BU of 5ue3 by Molmil](/molmil-images/mine/5ue3) | proMMP-9desFnII | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation. J. Biol. Chem., 292, 2017
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2NPC
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6ASD
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![BU of 6asd by Molmil](/molmil-images/mine/6asd) | Zinc finger region of human TET1 in complex with CpG DNA | Descriptor: | DNA (5'-D(*GP*CP*CP*AP*CP*CP*GP*GP*TP*GP*GP*C)-3'), Methylcytosine dioxygenase TET1, UNKNOWN ATOM OR ION, ... | Authors: | Liu, K, Xu, C, Tempel, W, Walker, J.R, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2017-08-24 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | DNA Sequence Recognition of Human CXXC Domains and Their Structural Determinants. Structure, 26, 2018
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4YD5
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![BU of 4yd5 by Molmil](/molmil-images/mine/4yd5) | Endothiapepsin in complex with fragment 236 | Descriptor: | 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-20 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.209 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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2NPK
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4YBF
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![BU of 4ybf by Molmil](/molmil-images/mine/4ybf) | Aspartic Proteinase Sapp2 Secreted from Candida Parapsilosis at 1.25 A Resolution | Descriptor: | Candidapepsin-2, DI(HYDROXYETHYL)ETHER | Authors: | Dostal, J, Hruskova-Heidingsfeldova, O, Rezacova, P, Brynda, J, Mareckova, L, Pichova, I. | Deposit date: | 2015-02-18 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis. Acta Crystallogr.,Sect.D, 71, 2015
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6B3W
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![BU of 6b3w by Molmil](/molmil-images/mine/6b3w) | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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2NDN
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![BU of 2ndn by Molmil](/molmil-images/mine/2ndn) | NMR solution structure of PawS Derived Peptide 20 (PDP-20) | Descriptor: | PawS1a Derived Peptide 20 | Authors: | Franke, B, Jayasena, A.S, Fisher, M.F, Swedberg, J.E, Taylor, N.L, Mylne, J.S, Rosengren, K. | Deposit date: | 2016-07-26 | Release date: | 2016-08-24 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Diverse cyclic seed peptides in the Mexican zinnia (Zinnia haageana). Biopolymers, 106, 2016
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2NPJ
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4YU1
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4Y3H
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6B65
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![BU of 6b65 by Molmil](/molmil-images/mine/6b65) | IMPase (AF2372) R92Q/K164E | Descriptor: | DI(HYDROXYETHYL)ETHER, Fructose-1,6-bisphosphatase/inositol-1-monophosphatase, ISOPROPYL ALCOHOL, ... | Authors: | Goldstein, R.I, Roberts, M. | Deposit date: | 2017-10-01 | Release date: | 2018-10-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Osmolyte binding capacity of a dual action IMPase/FBPase (AF2372) To Be Published
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5UC5
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![BU of 5uc5 by Molmil](/molmil-images/mine/5uc5) | Chalcone synthase from Malus domestica | Descriptor: | CHS2 chalcone synthase | Authors: | Stewart Jr, C.E, Noel, J.P. | Deposit date: | 2016-12-21 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Molecular architectures of benzoic acid-specific type III polyketide synthases. Acta Crystallogr D Struct Biol, 73, 2017
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4Y51
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![BU of 4y51 by Molmil](/molmil-images/mine/4y51) | Endothiapepsin in complex with fragment 52 | Descriptor: | 1,2-ETHANEDIOL, 2-amino-1-(4-bromophenyl)ethanone, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.603 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y5B
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![BU of 4y5b by Molmil](/molmil-images/mine/4y5b) | Endothiapepsin in complex with fragment 261 | Descriptor: | 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
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6AO6
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![BU of 6ao6 by Molmil](/molmil-images/mine/6ao6) | Crystal structure of H108A peptidylglycine alpha-hydroxylating monooxygenase (PHM) | Descriptor: | COPPER (II) ION, GLYCEROL, NICKEL (II) ION, ... | Authors: | Maheshwari, S, Rudzka, K, Gabelli, S.B, Amzel, L.M. | Deposit date: | 2017-08-15 | Release date: | 2018-07-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Effects of copper occupancy on the conformational landscape of peptidylglycine alpha-hydroxylating monooxygenase. Commun Biol, 1, 2018
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6B8A
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![BU of 6b8a by Molmil](/molmil-images/mine/6b8a) | Crystal structure of MvfR ligand binding domain in complex with M64 | Descriptor: | 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide, COBALT HEXAMMINE(III), DNA-binding transcriptional regulator | Authors: | Kitao, T, Steinbacher, S, Maskos, K, Blaesse, M, Rahme, L.G. | Deposit date: | 2017-10-05 | Release date: | 2018-01-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator. MBio, 9, 2018
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4Y5P
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![BU of 4y5p by Molmil](/molmil-images/mine/4y5p) | Endothiapepsin in complex with fragment 338 | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fu, K, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.229 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5UEK
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6B8Y
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5UE6
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![BU of 5ue6 by Molmil](/molmil-images/mine/5ue6) | Structure of nitrite reductase AniA from Neisseria gonorrhoeae, space group I4122 | Descriptor: | COPPER (II) ION, Nitrite reductase, SODIUM ION | Authors: | Hamza, A, Williamson, Z.A, Reed, R.W, Sikora, A.E, Korotkov, K.V. | Deposit date: | 2016-12-29 | Release date: | 2017-02-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Peptide Inhibitors Targeting the Neisseria gonorrhoeae Pivotal Anaerobic Respiration Factor AniA. Antimicrob. Agents Chemother., 61, 2017
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2NBV
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4YL9
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![BU of 4yl9 by Molmil](/molmil-images/mine/4yl9) | Crystal Structure of wild-type of hsp14.1 from Sulfolobus solfatataricus P2 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Heat shock protein Hsp20 | Authors: | Liu, L, Chen, J.Y, Yun, C.H. | Deposit date: | 2015-03-05 | Release date: | 2015-11-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.353 Å) | Cite: | Active-State Structures of a Small Heat-Shock Protein Revealed a Molecular Switch for Chaperone Function Structure, 23, 2015
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6AUY
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![BU of 6auy by Molmil](/molmil-images/mine/6auy) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(3-(3-(methylamino)propyl)phenethyl)pyridin-2-amine | Descriptor: | 4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2017-09-01 | Release date: | 2018-07-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker. J. Med. Chem., 60, 2017
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4Y8V
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