6EHA
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![BU of 6eha by Molmil](/molmil-images/mine/6eha) | Heme oxygenase 1 in complex with inhibitor | Descriptor: | 1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole, Heme oxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Grudnik, P, Mieczkowski, M. | Deposit date: | 2017-09-12 | Release date: | 2018-10-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development and characterization of a new inhibitor of heme oxygenase activity for cancer treatment. Arch.Biochem.Biophys., 671, 2019
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8P1I
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![BU of 8p1i by Molmil](/molmil-images/mine/8p1i) | Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline, Efflux pump membrane transporter, ... | Authors: | Boernsen, C, Mueller, R.T, Pos, K.M, Frangakis, A.S. | Deposit date: | 2023-05-12 | Release date: | 2024-01-17 | Last modified: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Pyridylpiperazine efflux pump inhibitor boosts in vivo antibiotic efficacy against K. pneumoniae. Embo Mol Med, 16, 2024
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7SH0
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![BU of 7sh0 by Molmil](/molmil-images/mine/7sh0) | CRYSTAL STRUCTURE OF ENDOPLASMIC RETICULUM AMINOPEPTIDASE 2 (ERAP2) COMPLEX WITH A HIGHLY SELECTIVE AND POTENT SMALL MOLECULE | Descriptor: | (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Li, L, Bouvier, M. | Deposit date: | 2021-10-07 | Release date: | 2022-07-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Discovery of the First Selective Nanomolar Inhibitors of ERAP2 by Kinetic Target-Guided Synthesis. Angew.Chem.Int.Ed.Engl., 61, 2022
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6RVV
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![BU of 6rvv by Molmil](/molmil-images/mine/6rvv) | Structure of left-handed protein cage consisting of 24 eleven-membered ring proteins held together by gold (I) bridges. | Descriptor: | GOLD ION, Transcription attenuation protein MtrB | Authors: | Malay, A.D, Miyazaki, N, Biela, A.P, Iwasaki, K, Heddle, J.G. | Deposit date: | 2019-06-03 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | An ultra-stable gold-coordinated protein cage displaying reversible assembly. Nature, 569, 2019
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6RVW
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![BU of 6rvw by Molmil](/molmil-images/mine/6rvw) | Structure of right-handed protein cage consisting of 24 eleven-membered ring proteins held together by gold (I) bridges. | Descriptor: | GOLD ION, Transcription attenuation protein MtrB | Authors: | Malay, A.D, Miyazaki, N, Biela, A.P, Iwasaki, K, Heddle, J.G. | Deposit date: | 2019-06-03 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | An ultra-stable gold-coordinated protein cage displaying reversible assembly. Nature, 569, 2019
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8A0G
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![BU of 8a0g by Molmil](/molmil-images/mine/8a0g) | Human deoxyhypusine synthase with trapped transition state | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,3-DIAMINOPROPANE, Deoxyhypusine synthase, ... | Authors: | Wator, E, Wilk, P, Grudnik, P. | Deposit date: | 2022-05-27 | Release date: | 2023-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Cryo-EM structure of human eIF5A-DHS complex reveals the molecular basis of hypusination-associated neurodegenerative disorders. Nat Commun, 14, 2023
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8A0F
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![BU of 8a0f by Molmil](/molmil-images/mine/8a0f) | Crystal structure of human deoxyhypusine synthase variant K329A in complex with NAD and SPD | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, Deoxyhypusine synthase, ... | Authors: | Wator, E, Wilk, P, Grudnik, P. | Deposit date: | 2022-05-27 | Release date: | 2023-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Cryo-EM structure of human eIF5A-DHS complex reveals the molecular basis of hypusination-associated neurodegenerative disorders. Nat Commun, 14, 2023
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6HVI
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![BU of 6hvi by Molmil](/molmil-images/mine/6hvi) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | Authors: | Banaszak, K, Sowinska, M, Gondela, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-10-11 | Release date: | 2018-11-14 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
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6HVH
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![BU of 6hvh by Molmil](/molmil-images/mine/6hvh) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1 | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Jakubiec, K, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-10-11 | Release date: | 2018-11-14 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
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6HVJ
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![BU of 6hvj by Molmil](/molmil-images/mine/6hvj) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3 | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-10-11 | Release date: | 2018-11-14 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
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6IBZ
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![BU of 6ibz by Molmil](/molmil-images/mine/6ibz) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 7 | Descriptor: | 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Tomczyk, M, Guzik, P, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-12-01 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg. Med. Chem. Lett., 29, 2019
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6IBY
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![BU of 6iby by Molmil](/molmil-images/mine/6iby) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 6 | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-12-01 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg. Med. Chem. Lett., 29, 2019
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5LKF
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![BU of 5lkf by Molmil](/molmil-images/mine/5lkf) | |
5LKE
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![BU of 5lke by Molmil](/molmil-images/mine/5lke) | |
7A6S
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![BU of 7a6s by Molmil](/molmil-images/mine/7a6s) | Crystal Structure of Asn173Ser variant of Human Deoxyhypusine Synthase | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Deoxyhypusine synthase, ... | Authors: | Wator, E, Wilk, P, Grudnik, P. | Deposit date: | 2020-08-26 | Release date: | 2022-03-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Cryo-EM structure of human eIF5A-DHS complex reveals the molecular basis of hypusination-associated neurodegenerative disorders. Nat Commun, 14, 2023
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7A6T
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![BU of 7a6t by Molmil](/molmil-images/mine/7a6t) | Crystal Structure of Asn173Ser variant of Human Deoxyhypusine Synthase in complex with NAD and spermidine | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Deoxyhypusine synthase, ... | Authors: | Wator, E, Wilk, P, Grudnik, P. | Deposit date: | 2020-08-26 | Release date: | 2022-03-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Cryo-EM structure of human eIF5A-DHS complex reveals the molecular basis of hypusination-associated neurodegenerative disorders. Nat Commun, 14, 2023
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6RO2
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![BU of 6ro2 by Molmil](/molmil-images/mine/6ro2) | The crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | Descriptor: | 2-sulfanyl-1,9-dihydro-6H-purin-6-one, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Goffinont, S, Castaing, B. | Deposit date: | 2019-05-10 | Release date: | 2020-04-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights. Int J Mol Sci, 21, 2020
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6RP7
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![BU of 6rp7 by Molmil](/molmil-images/mine/6rp7) | The crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | Descriptor: | 6,7-dimethyl-2-sulfanylidene-1~{H}-pteridin-4-one, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Goffinont, S, Castaing, B. | Deposit date: | 2019-05-14 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights. Int J Mol Sci, 21, 2020
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6RNO
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![BU of 6rno by Molmil](/molmil-images/mine/6rno) | Crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | Descriptor: | 2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Goffinont, S, Castaing, B. | Deposit date: | 2019-05-09 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights. Int J Mol Sci, 21, 2020
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6ROK
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![BU of 6rok by Molmil](/molmil-images/mine/6rok) | The crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | Descriptor: | 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Goffinont, S, Castaing, B. | Deposit date: | 2019-05-13 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights. Int J Mol Sci, 21, 2020
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6RNR
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![BU of 6rnr by Molmil](/molmil-images/mine/6rnr) | The crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | Descriptor: | 2-(trifluoromethyl)-9~{H}-purine-6-thiol, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Goffinont, S, Castaing, B. | Deposit date: | 2019-05-09 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.003 Å) | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights. Int J Mol Sci, 21, 2020
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6RNM
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![BU of 6rnm by Molmil](/molmil-images/mine/6rnm) | Crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | Descriptor: | 6-azanyl-9~{H}-purine-8-thiol, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Goffinont, S, Castaing, B. | Deposit date: | 2019-05-09 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights. Int J Mol Sci, 21, 2020
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6RP0
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![BU of 6rp0 by Molmil](/molmil-images/mine/6rp0) | The crystal structure of a complex between the LlFpg protein, a THF-DNA and an inhibitor | Descriptor: | 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one, DNA (5'-D(*CP*TP*CP*TP*TP*TP*(3DR)P*TP*TP*TP*CP*TP*CP*G)-3'), DNA (5'-D(*GP*CP*GP*AP*GP*AP*AP*AP*CP*AP*AP*AP*GP*A)-3'), ... | Authors: | Coste, F, Goffinont, S, Castaing, B. | Deposit date: | 2019-05-13 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Thiopurine Derivative-Induced Fpg/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights. Int J Mol Sci, 21, 2020
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3UTU
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![BU of 3utu by Molmil](/molmil-images/mine/3utu) | High affinity inhibitor of human thrombin | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | Deposit date: | 2011-11-26 | Release date: | 2012-08-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling Chemmedchem, 7, 2012
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5UUT
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![BU of 5uut by Molmil](/molmil-images/mine/5uut) | N-myristoyltransferase 1 (NMT) bound to myristoyl-CoA | Descriptor: | CITRIC ACID, Glycylpeptide N-tetradecanoyltransferase 1, TETRADECANOYL-COA | Authors: | Goodwin, O, Pegan, S. | Deposit date: | 2017-02-17 | Release date: | 2018-01-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.252 Å) | Cite: | Blocking Myristoylation of Src Inhibits Its Kinase Activity and Suppresses Prostate Cancer Progression. Cancer Res., 77, 2017
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