1XEN
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![BU of 1xen by Molmil](/molmil-images/mine/1xen) | High Resolution Crystal Structure of Escherichia coli Iron- Peptide Deformylase Bound To Formate | Descriptor: | FE (III) ION, FORMIC ACID, Peptide deformylase | Authors: | Jain, R, Hao, B, Liu, R.-P, Chan, M.K. | Deposit date: | 2004-09-10 | Release date: | 2005-03-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structures of E. coli peptide deformylase bound to formate: insight into the preference for Fe2+ over Zn2+ as the active site metal J.Am.Chem.Soc., 127, 2005
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4GTX
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![BU of 4gtx by Molmil](/molmil-images/mine/4gtx) | Crystal structure of mouse Enpp1 in complex with TMP | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Kato, K, Nishimasu, H, Ishitani, R, Nureki, O. | Deposit date: | 2012-08-29 | Release date: | 2012-11-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Crystal structure of Enpp1, an extracellular glycoprotein involved in bone mineralization and insulin signaling. Proc.Natl.Acad.Sci.USA, 109, 2012
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5EHW
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![BU of 5ehw by Molmil](/molmil-images/mine/5ehw) | human carbonic anhydrase II in complex with ligand | Descriptor: | (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B. | Deposit date: | 2015-10-29 | Release date: | 2016-03-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.392 Å) | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance, and X-ray Crystallography Correlate Strongly as a Fragment Screening Combination. J.Med.Chem., 59, 2016
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1ZXV
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2FTN
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![BU of 2ftn by Molmil](/molmil-images/mine/2ftn) | E. coli thymidylate synthase Y94F mutant | Descriptor: | SULFATE ION, Thymidylate synthase | Authors: | Montfort, W.R, Roberts, S.A. | Deposit date: | 2006-01-24 | Release date: | 2006-05-02 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of the Y94F mutant of Escherichia coli thymidylate synthase. ACTA CRYSTALLOGR.,SECT.F, 62, 2006
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5ZWF
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![BU of 5zwf by Molmil](/molmil-images/mine/5zwf) | Covalent bond formation between histidine of Vitamin D receptor (VDR) and a full agonist having a enone with a beta methyl group via conjugate addition reaction | Descriptor: | (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one, 13-meric peptide from DRIP205 NR2 BOX peptide, Vitamin D3 receptor | Authors: | Yoshizawa, M, Itoh, T, Anami, Y, Kato, A, Yoshimoto, N, Yamamoto, K. | Deposit date: | 2018-05-15 | Release date: | 2018-07-18 | Last modified: | 2018-08-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Identification of the Histidine Residue in Vitamin D Receptor That Covalently Binds to Electrophilic Ligands J. Med. Chem., 61, 2018
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7WT0
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![BU of 7wt0 by Molmil](/molmil-images/mine/7wt0) | human glyoxalase I (with C-ter His tag) in complex with TLSC702 | Descriptor: | (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid, Lactoylglutathione lyase, ZINC ION | Authors: | Usami, M, Yokoyama, H. | Deposit date: | 2022-02-03 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference. Febs Lett., 596, 2022
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5T26
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![BU of 5t26 by Molmil](/molmil-images/mine/5t26) | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli. | Descriptor: | 4-hydroxy-tetrahydrodipicolinate synthase, GLYCEROL, L(+)-TARTARIC ACID, ... | Authors: | Chooback, L, Thomas, L.M, Karsten, W.E, Fleming, C.D, Seabourn, P. | Deposit date: | 2016-08-23 | Release date: | 2016-10-05 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Kinetic, Spectral and Structural Characterization of the Slow Binding Inhibitor Acetopyruvate with Dihydrodipicolinate Synthase from Escherichia coli. To Be Published
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7WT2
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![BU of 7wt2 by Molmil](/molmil-images/mine/7wt2) | human glyoxalase I in complex with TLSC702 | Descriptor: | (~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid, Lactoylglutathione lyase, ZINC ION | Authors: | Usami, M, Yokoyama, H. | Deposit date: | 2022-02-03 | Release date: | 2022-04-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures of human glyoxalase I and its complex with TLSC702 reveal inhibitor binding mode and substrate preference. Febs Lett., 596, 2022
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6BER
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![BU of 6ber by Molmil](/molmil-images/mine/6ber) | Solution structure of de novo macrocycle design10.2 | Descriptor: | E(DVA)DP(DGL)(DHI)(DPR)N(DAL)(DPR) | Authors: | Shortridge, M.D, Hosseinzadeh, P, Pardo-Avila, F, Varani, G, Baker, D. | Deposit date: | 2017-10-25 | Release date: | 2017-12-27 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Comprehensive computational design of ordered peptide macrocycles. Science, 358, 2017
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7UP6
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![BU of 7up6 by Molmil](/molmil-images/mine/7up6) | Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) | Descriptor: | (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 | Authors: | Yano, J.K, Abendroth, J, Hall, A. | Deposit date: | 2022-04-14 | Release date: | 2022-08-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022
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5YL2
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![BU of 5yl2 by Molmil](/molmil-images/mine/5yl2) | Crystal structure of T2R-TTL-Y28 complex | Descriptor: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Yang, J.H, Yang, T, Wen, J.L, Chen, L.J. | Deposit date: | 2017-10-16 | Release date: | 2018-04-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 2018
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5YLJ
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![BU of 5ylj by Molmil](/molmil-images/mine/5ylj) | Crystal structure of T2R-TTL-Millepachine complex | Descriptor: | (E)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)-3-(4-methoxyphenyl)prop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Yang, J.H, Chen, L.J. | Deposit date: | 2017-10-17 | Release date: | 2018-04-11 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The compound millepachine and its derivatives inhibit tubulin polymerization by irreversibly binding to the colchicine-binding site in beta-tubulin. J. Biol. Chem., 293, 2018
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5WR0
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![BU of 5wr0 by Molmil](/molmil-images/mine/5wr0) | Huisgen cycloaddition for PPARg-LBD labeling by soaking method | Descriptor: | (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine, Peroxisome proliferator-activated receptor gamma | Authors: | Kojima, H, Itoh, T, Yamamoto, K. | Deposit date: | 2016-11-29 | Release date: | 2017-11-22 | Last modified: | 2017-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | On-site reaction for PPAR gamma modification using a specific bifunctional ligand Bioorg. Med. Chem., 25, 2017
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7EOO
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![BU of 7eoo by Molmil](/molmil-images/mine/7eoo) | Crystal structure of the Pepper aptamer in complex with HBC525 | Descriptor: | (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Huang, K.Y, Ren, A.M. | Deposit date: | 2021-04-22 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure-based investigation of fluorogenic Pepper aptamer. Nat.Chem.Biol., 17, 2021
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7F2L
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![BU of 7f2l by Molmil](/molmil-images/mine/7f2l) | Crystal structure of PDE4D catalytic domain complexed with compound 18a | Descriptor: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10111427 Å) | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem., 64, 2021
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7F2K
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![BU of 7f2k by Molmil](/molmil-images/mine/7f2k) | Crystal structure of PDE4D catalytic domain complexed with compound 17a | Descriptor: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | Authors: | Huang, Y.-Y, He, X, Luo, H.-B. | Deposit date: | 2021-06-11 | Release date: | 2021-10-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.10001969 Å) | Cite: | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety. J.Med.Chem., 64, 2021
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4CRT
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![BU of 4crt by Molmil](/molmil-images/mine/4crt) | Crystal structure of human monoamine oxidase B in complex with the multi-target inhibitor ASS234 | Descriptor: | (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Esteban, G, Allan, J, Samadi, A, Mattevi, A, Unzeta, M, Marco-Contelles, J, Binda, C, Ramsay, R.R. | Deposit date: | 2014-02-28 | Release date: | 2014-04-02 | Last modified: | 2014-05-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Kinetic and Structural Analysis of the Irreversible Inhibition of Human Monoamine Oxidases by Ass234, a Multi-Target Compound Designed for Use in Alzheimer'S Disease. Biochim.Biophys.Acta, 1844, 2014
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1KVB
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![BU of 1kvb by Molmil](/molmil-images/mine/1kvb) | E. COLI RIBONUCLEASE HI D134H MUTANT | Descriptor: | RIBONUCLEASE H | Authors: | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | Deposit date: | 1996-10-04 | Release date: | 1997-03-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI. Protein Eng., 9, 1996
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1KVA
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![BU of 1kva by Molmil](/molmil-images/mine/1kva) | E. COLI RIBONUCLEASE HI D134A MUTANT | Descriptor: | RIBONUCLEASE H | Authors: | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | Deposit date: | 1996-10-04 | Release date: | 1997-03-12 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI. Protein Eng., 9, 1996
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1KVC
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![BU of 1kvc by Molmil](/molmil-images/mine/1kvc) | E. COLI RIBONUCLEASE HI D134N MUTANT | Descriptor: | RIBONUCLEASE H | Authors: | Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K. | Deposit date: | 1996-10-04 | Release date: | 1997-03-12 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI. Protein Eng., 9, 1996
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3WD4
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![BU of 3wd4 by Molmil](/molmil-images/mine/3wd4) | Serratia marcescens Chitinase B complexed with azide inhibitor and quinoline compound | Descriptor: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine, Chitinase B, GLYCEROL, ... | Authors: | Hirose, T, Maita, N, Gouda, H, Koseki, J, Yamamoto, T, Sugawara, A, Nakano, H, Hirono, S, Shiomi, K, Watanabe, T, Taniguchi, H, Sharpless, K.B, Omura, S, Sunazuka, T. | Deposit date: | 2013-06-06 | Release date: | 2013-09-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Observation of the controlled assembly of preclick components in the in situ click chemistry generation of a chitinase inhibitor Proc.Natl.Acad.Sci.USA, 110, 2013
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3X44
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![BU of 3x44 by Molmil](/molmil-images/mine/3x44) | Crystal structure of O-ureido-L-serine-bound K43A mutant of O-ureido-L-serine synthase | Descriptor: | (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, O-ureido-L-serine synthase | Authors: | Matoba, Y, Uda, N, Oda, K, Sugiyama, M. | Deposit date: | 2015-03-13 | Release date: | 2015-07-29 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The structural and mutational analyses of O-ureido-L-serine synthase necessary for D-cycloserine biosynthesis. Febs J., 282, 2015
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4FLI
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![BU of 4fli by Molmil](/molmil-images/mine/4fli) | Human MetAP1 with bengamide analog Y16, in Mn form | Descriptor: | (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | Authors: | Ye, Q.Z, Xu, W. | Deposit date: | 2012-06-14 | Release date: | 2012-09-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases. J.Med.Chem., 55, 2012
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4FLJ
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![BU of 4flj by Molmil](/molmil-images/mine/4flj) | Human MetAP1 with bengamide analog Y08, in Mn form | Descriptor: | (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin-3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide, MANGANESE (II) ION, Methionine aminopeptidase 1, ... | Authors: | Ye, Q.Z, Xu, W. | Deposit date: | 2012-06-14 | Release date: | 2012-09-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Structural analysis of bengamide derivatives as inhibitors of methionine aminopeptidases. J.Med.Chem., 55, 2012
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