6DVO
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![BU of 6dvo by Molmil](/molmil-images/mine/6dvo) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with Bavarostat | Descriptor: | 1,2-ETHANEDIOL, 3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide, Hdac6 protein, ... | Authors: | Porter, N.J, Christianson, D.W. | Deposit date: | 2018-06-24 | Release date: | 2018-08-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity. J. Med. Chem., 61, 2018
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4OEA
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![BU of 4oea by Molmil](/molmil-images/mine/4oea) | Crystal structure of AR-LBD | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-12 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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6DML
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![BU of 6dml by Molmil](/molmil-images/mine/6dml) | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6DMS
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![BU of 6dms by Molmil](/molmil-images/mine/6dms) | Endo-fucoidan hydrolase MfFcnA4_H294Q from glycoside hydrolase family 107 | Descriptor: | 1,2-ETHANEDIOL, Alpha-1,4-endofucoidanase, CALCIUM ION | Authors: | Vickers, C, Abe, K, Salama-Alber, O, Boraston, A.B. | Deposit date: | 2018-06-05 | Release date: | 2018-10-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Endo-fucoidan hydrolases from glycoside hydrolase family 107 (GH107) display structural and mechanistic similarities to alpha-l-fucosidases from GH29. J. Biol. Chem., 293, 2018
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4OFR
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![BU of 4ofr by Molmil](/molmil-images/mine/4ofr) | Crystal structure of AR-LBD bound with co-regulator peptide | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-15 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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4OFU
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![BU of 4ofu by Molmil](/molmil-images/mine/4ofu) | Crystal structure of AR-LBD bound with co-regulator peptide | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, co-regulator peptide | Authors: | Liu, J.S, Hsu, C.L, Wu, W.G. | Deposit date: | 2014-01-15 | Release date: | 2014-08-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Identification of a new androgen receptor (AR) co-regulator BUD31 and related peptides to suppress wild-type and mutated AR-mediated prostate cancer growth via peptide screening and X-ray structure analysis. Mol Oncol, 8, 2014
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2FS9
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![BU of 2fs9 by Molmil](/molmil-images/mine/2fs9) | Human beta tryptase II with inhibitor CRA-28427 | Descriptor: | ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE, Tryptase beta-2 | Authors: | Somoza, J.R. | Deposit date: | 2006-01-21 | Release date: | 2006-03-07 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of Peptide-based tryptase inhibitors. Biochemistry, 45, 2006
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6QMQ
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![BU of 6qmq by Molmil](/molmil-images/mine/6qmq) | NF-YB/C Heterodimer in Complex with NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | Descriptor: | Nuclear transcription factor Y subunit alpha, Nuclear transcription factor Y subunit beta, Nuclear transcription factor Y subunit gamma, ... | Authors: | Kiehstaller, S, Jeganathan, S, Pearce, N.M, Wendt, M, Grossmann, T.N, Hennig, S. | Deposit date: | 2019-02-08 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Constrained Peptides with Fine-Tuned Flexibility Inhibit NF-Y Transcription Factor Assembly. Angew.Chem.Int.Ed.Engl., 58, 2019
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1MMJ
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![BU of 1mmj by Molmil](/molmil-images/mine/1mmj) | Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706 | Descriptor: | 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID, CALCIUM ION, SULFATE ION, ... | Authors: | Kinoshita, T. | Deposit date: | 2002-09-04 | Release date: | 2002-12-23 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | True interaction mode of porcine pancreatic elastase with FR136706, a
potent peptidyl inhibitor Bioorg.Med.Chem.Lett., 13, 2003
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6QQX
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![BU of 6qqx by Molmil](/molmil-images/mine/6qqx) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | Deposit date: | 2019-02-19 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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6DS8
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6QR4
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![BU of 6qr4 by Molmil](/molmil-images/mine/6qr4) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | Deposit date: | 2019-02-19 | Release date: | 2019-09-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Development of Inhibitors against Mycobacterium abscessus tRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem., 62, 2019
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6QR8
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![BU of 6qr8 by Molmil](/molmil-images/mine/6qr8) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | Deposit date: | 2019-02-19 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res., 48, 2020
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6DUI
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![BU of 6dui by Molmil](/molmil-images/mine/6dui) | |
6DUS
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![BU of 6dus by Molmil](/molmil-images/mine/6dus) | Structure of Salmonella Effector SseK3 E258Q mutant | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Chung, I.Y.W, Cygler, M. | Deposit date: | 2018-06-21 | Release date: | 2018-07-18 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Salmonella Effectors SseK1 and SseK3 Target Death Domain Proteins in the TNF and TRAIL Signaling Pathways. Mol.Cell Proteomics, 18, 2019
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6QRJ
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5DC3
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![BU of 5dc3 by Molmil](/molmil-images/mine/5dc3) | Complex of yeast 80S ribosome with non-modified eIF5A | Descriptor: | 18S ribosomal RNA, 25S ribosomal RNA, 40S ribosomal protein S0-A, ... | Authors: | Melnikov, S, Mailliot, J, Shin, B.-S, Rigger, L, Yusupova, G, Micura, R, Dever, T.E, Yusupov, M. | Deposit date: | 2015-08-23 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Crystal Structure of Hypusine-Containing Translation Factor eIF5A Bound to a Rotated Eukaryotic Ribosome. J.Mol.Biol., 428, 2016
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2FSG
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2FYD
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![BU of 2fyd by Molmil](/molmil-images/mine/2fyd) | catalytic domain of bovine beta 1, 4-galactosyltransferase in complex with alpha-lactalbumin, glucose, Mn, and UDP-N-acetylgalactosamine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-galactopyranose, Alpha-lactalbumin, ... | Authors: | Ramakrishnan, B, Ramasamy, V, Qasba, P.K. | Deposit date: | 2006-02-07 | Release date: | 2006-03-14 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Snapshots of beta-1,4-Galactosyltransferase-I Along the Kinetic Pathway. J.Mol.Biol., 357, 2006
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6QQP
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![BU of 6qqp by Molmil](/molmil-images/mine/6qqp) | Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (2) | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Bueno, R.V, Davis, S, Dawson, A, Hunter, W.N. | Deposit date: | 2019-02-18 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors Acta Crystallogr.,Sect.D, 78, 2022
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6QRF
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![BU of 6qrf by Molmil](/molmil-images/mine/6qrf) | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | Descriptor: | (phenylmethyl) 1~{H}-pyrazole-4-carboxylate, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | Deposit date: | 2019-02-19 | Release date: | 2019-09-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Development of Inhibitors againstMycobacterium abscessustRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem., 62, 2019
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2FVZ
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![BU of 2fvz by Molmil](/molmil-images/mine/2fvz) | Human Inositol Monophosphosphatase 2 | Descriptor: | Inositol monophosphatase 2 | Authors: | Ogg, D, Hallberg, B.M, Arrowsmith, C, Berglund, H, Collins, R, Edwards, A, Ehn, M, Flodin, S, Graslund, S, Hammarstrom, M, Hogbom, M, Holmberg-Schiavone, L, Kotenyova, T, Kursula, P, Nilsson-Ehle, P, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Stenmark, P, Sundstrom, M, Van Den Berg, S, Weigelt, J, Thorsell, A.G, Structural Genomics Consortium (SGC) | Deposit date: | 2006-01-31 | Release date: | 2006-02-21 | Last modified: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of Human Inositol Monophosphatase 2 To be published
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5K98
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![BU of 5k98 by Molmil](/molmil-images/mine/5k98) | Structure of HipA-HipB-O2-O3 complex | Descriptor: | Antitoxin HipB, DNA (5'-D(*CP*TP*AP*TP*CP*CP*CP*CP*TP*TP*AP*AP*GP*GP*GP*GP*AP*TP*AP*GP*GP*GP*A)-3'), DNA (5'-D(*TP*CP*CP*CP*TP*AP*TP*CP*CP*CP*CP*TP*TP*AP*AP*GP*GP*GP*GP*AP*TP*AP*G)-3'), ... | Authors: | Schumacher, M. | Deposit date: | 2016-05-31 | Release date: | 2016-06-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.99 Å) | Cite: | HipBA-promoter structures reveal the basis of heritable multidrug tolerance. Nature, 524, 2015
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6QTA
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![BU of 6qta by Molmil](/molmil-images/mine/6qta) | Crystal structure of Rea1-MIDAS/Rsa4-UBL complex from Chaetomium thermophilum | Descriptor: | GLYCEROL, MAGNESIUM ION, Midasin,Midasin, ... | Authors: | Ahmed, Y.L, Thoms, M, Hurt, E, Sinning, I. | Deposit date: | 2019-02-22 | Release date: | 2019-08-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structures of Rea1-MIDAS bound to its ribosome assembly factor ligands resembling integrin-ligand-type complexes. Nat Commun, 10, 2019
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6D5P
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![BU of 6d5p by Molmil](/molmil-images/mine/6d5p) | |