7P0L
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1AYU
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![BU of 1ayu by Molmil](/molmil-images/mine/1ayu) | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR | Descriptor: | 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE, CATHEPSIN K | Authors: | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | Deposit date: | 1997-11-10 | Release date: | 1998-11-25 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design of potent and selective human cathepsin K inhibitors that span the active site. Proc.Natl.Acad.Sci.USA, 94, 1997
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7B31
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![BU of 7b31 by Molmil](/molmil-images/mine/7b31) | MST3 in complex with compound MRIA9 | Descriptor: | 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one, Serine/threonine-protein kinase 24 | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem., 64, 2021
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6ZJM
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![BU of 6zjm by Molmil](/molmil-images/mine/6zjm) | Atomic model of Andes virus glycoprotein spike tetramer generated by fitting into a Tula virus reconstruction | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope polyprotein,Envelope polyprotein,Envelope polyprotein,Envelope polyprotein,Envelope polyprotein,Envelope polyprotein,Envelope polyprotein,Envelope polyprotein,Envelope polyprotein, ... | Authors: | Stass, R, Huiskonen, J.T, Rey, F, Guardado-Calvo, P. | Deposit date: | 2020-06-29 | Release date: | 2020-10-14 | Last modified: | 2020-10-28 | Method: | ELECTRON MICROSCOPY (11.4 Å) | Cite: | The Hantavirus Surface Glycoprotein Lattice and Its Fusion Control Mechanism. Cell, 183, 2020
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7P3J
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![BU of 7p3j by Molmil](/molmil-images/mine/7p3j) | EED in complex with compound 4 | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2021-07-07 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem., 64, 2021
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2BWX
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![BU of 2bwx by Molmil](/molmil-images/mine/2bwx) | His354Ala Escherichia coli Aminopeptidase P | Descriptor: | AMINOPEPTIDASE P, CHLORIDE ION, MANGANESE (II) ION | Authors: | Graham, S.C, Guss, J.M. | Deposit date: | 2005-07-19 | Release date: | 2006-01-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Kinetic and Crystallographic Analysis of Mutant Escherichia Coli Aminopeptidase P: Insights Into Substrate Recognition and the Mechanism of Catalysis. Biochemistry, 45, 2006
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1RO6
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![BU of 1ro6 by Molmil](/molmil-images/mine/1ro6) | Crystal structure of PDE4B2B complexed with Rolipram (R & S) | Descriptor: | ARSENIC, MANGANESE (II) ION, ROLIPRAM, ... | Authors: | Xu, R.X, Rocque, W.J, Lambert, M.H, Vanderwall, D.E, Nolte, R.T. | Deposit date: | 2003-12-01 | Release date: | 2004-12-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of the catalytic domain of phosphodiesterase 4B complexed with AMP, 8-Br-AMP, and rolipram. J.Mol.Biol., 337, 2004
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7P3C
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![BU of 7p3c by Molmil](/molmil-images/mine/7p3c) | EED in complex with compound 4 | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide, Polycomb protein EED | Authors: | Read, J.A. | Deposit date: | 2021-07-07 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem., 64, 2021
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7P3G
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![BU of 7p3g by Molmil](/molmil-images/mine/7p3g) | EED in complex with compound 4 | Descriptor: | N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine, Polycomb protein EED | Authors: | Read, J.A. | Deposit date: | 2021-07-07 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem., 64, 2021
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7OY2
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![BU of 7oy2 by Molmil](/molmil-images/mine/7oy2) | High resolution structure of cytochrome bd-II oxidase from E. coli | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione, CARDIOLIPIN, ... | Authors: | Grund, T.N, Wu, D, Bald, D, Michel, H, Safarian, S. | Deposit date: | 2021-06-23 | Release date: | 2021-12-15 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.06 Å) | Cite: | Mechanistic and structural diversity between cytochrome bd isoforms of Escherichia coli . Proc.Natl.Acad.Sci.USA, 118, 2021
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6ZLH
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![BU of 6zlh by Molmil](/molmil-images/mine/6zlh) | the structure of glutamate transporter homologue GltTk in complex with the photo switchable compound (trans) | Descriptor: | (2~{S},3~{S})-2-azanyl-3-[[4-[2-(4-methoxyphenyl)hydrazinyl]phenyl]methoxy]butanedioic acid, DECYL-BETA-D-MALTOPYRANOSIDE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Arkhipova, V, Slotboom, D.J, Guskov, A. | Deposit date: | 2020-06-30 | Release date: | 2021-01-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Aspects of Photopharmacology: Insight into the Binding of Photoswitchable and Photocaged Inhibitors to the Glutamate Transporter Homologue. J.Am.Chem.Soc., 143, 2021
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5JXL
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2BWV
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![BU of 2bwv by Molmil](/molmil-images/mine/2bwv) | His361Ala Escherichia coli Aminopeptidase P | Descriptor: | AMINOPEPTIDASE P, CHLORIDE ION, MANGANESE (II) ION | Authors: | Graham, S.C, Guss, J.M. | Deposit date: | 2005-07-19 | Release date: | 2006-01-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Kinetic and Crystallographic Analysis of Mutant Escherichia Coli Aminopeptidase P: Insights Into Substrate Recognition and the Mechanism of Catalysis. Biochemistry, 45, 2006
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7B85
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![BU of 7b85 by Molmil](/molmil-images/mine/7b85) | Crystal Structure of EGFR-WT in Complex with TAK-788 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-12-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7UMV
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![BU of 7umv by Molmil](/molmil-images/mine/7umv) | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((5,6-dihydropyrido[2,3-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | Descriptor: | 1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one, ACETATE ION, Dual specificity protein phosphatase 10 | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | Deposit date: | 2022-04-07 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors. Eur.J.Med.Chem., 243, 2022
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5K21
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![BU of 5k21 by Molmil](/molmil-images/mine/5k21) | Pyocyanin demethylase | Descriptor: | CALCIUM ION, Pyocyanin demethylase, phenazin-1-ol | Authors: | Costa, K.C, Glasser, N.R, Newman, D.K. | Deposit date: | 2016-05-18 | Release date: | 2016-12-07 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Pyocyanin degradation by a tautomerizing demethylase inhibits Pseudomonas aeruginosa biofilms. Science, 355, 2017
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7UN0
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![BU of 7un0 by Molmil](/molmil-images/mine/7un0) | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | Descriptor: | 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one, Dual specificity protein phosphatase 10 | Authors: | Gannam, Z.T.K, Jamali, H, Lolis, E, Anderson, K.S, Ellman, J.A, Bennett, A.M. | Deposit date: | 2022-04-08 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors. Eur.J.Med.Chem., 243, 2022
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7OTW
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![BU of 7otw by Molmil](/molmil-images/mine/7otw) | DNA-PKcs in complex with AZD7648 | Descriptor: | 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | Deposit date: | 2021-06-10 | Release date: | 2022-01-12 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.99 Å) | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs. Nature, 601, 2022
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7OTV
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![BU of 7otv by Molmil](/molmil-images/mine/7otv) | DNA-PKcs in complex with wortmannin | Descriptor: | (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE, DNA-dependent protein kinase catalytic subunit,DNA-dependent protein kinase catalytic subunit,DNA-PKcs | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | Deposit date: | 2021-06-10 | Release date: | 2022-01-12 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.24 Å) | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs. Nature, 601, 2022
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7OTM
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![BU of 7otm by Molmil](/molmil-images/mine/7otm) | Cryo-EM structure of DNA-PKcs in complex with NU7441 | Descriptor: | 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | Deposit date: | 2021-06-10 | Release date: | 2022-01-12 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.33 Å) | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs. Nature, 601, 2022
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7OV3
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![BU of 7ov3 by Molmil](/molmil-images/mine/7ov3) | Crystal structure of pig purple acid phosphatase in complex with Maybridge fragment CC063346, dimethyl sulfoxide and citrate | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | Deposit date: | 2021-06-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach. Chemmedchem, 16, 2021
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7OV2
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![BU of 7ov2 by Molmil](/molmil-images/mine/7ov2) | Crystal structure of pig purple acid phosphatase in complex with L-glutamine, (poly)ethylene glycol fragments and glycerol | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, FE (III) ION, ... | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | Deposit date: | 2021-06-14 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach. Chemmedchem, 16, 2021
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7OTY
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![BU of 7oty by Molmil](/molmil-images/mine/7oty) | DNA-PKcs in complex with M3814 | Descriptor: | (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | Deposit date: | 2021-06-10 | Release date: | 2022-01-12 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (2.96 Å) | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs. Nature, 601, 2022
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7OTP
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![BU of 7otp by Molmil](/molmil-images/mine/7otp) | DNA-PKcs in complex with ATPgammaS-Mg | Descriptor: | DNA-dependent protein kinase catalytic subunit,DNA-PKcs, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | Authors: | Liang, S, Thomas, S.E, Blundell, T.L. | Deposit date: | 2021-06-10 | Release date: | 2022-01-12 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs. Nature, 601, 2022
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1R9M
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![BU of 1r9m by Molmil](/molmil-images/mine/1r9m) | Crystal Structure of Human Dipeptidyl Peptidase IV at 2.1 Ang. Resolution. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase IV, ... | Authors: | Aertgeerts, K, Ye, S, Tennant, M.G, Collins, B, Rogers, J, Sang, B.C, Skene, R.J, Webb, D.R, Prasad, G.S. | Deposit date: | 2003-10-30 | Release date: | 2004-06-29 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of human dipeptidyl peptidase IV in complex with a decapeptide reveals details on substrate specificity and tetrahedral intermediate formation. Protein Sci., 13, 2004
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