6BL1
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![BU of 6bl1 by Molmil](/molmil-images/mine/6bl1) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13 | Descriptor: | (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
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6BKZ
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![BU of 6bkz by Molmil](/molmil-images/mine/6bkz) | Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3 | Descriptor: | (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
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6BL0
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![BU of 6bl0 by Molmil](/molmil-images/mine/6bl0) | Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11 | Descriptor: | (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
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6BL2
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![BU of 6bl2 by Molmil](/molmil-images/mine/6bl2) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15 | Descriptor: | 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid, CALCIUM ION, ISOCITRIC ACID, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
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6BKX
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![BU of 6bkx by Molmil](/molmil-images/mine/6bkx) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1 | Descriptor: | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315. J. Med. Chem., 61, 2018
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1I5I
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![BU of 1i5i by Molmil](/molmil-images/mine/1i5i) | THE C18S MUTANT OF BOVINE (GAMMA-B)-CRYSTALLIN | Descriptor: | (GAMMA-B) CRYSTALLIN | Authors: | Zarutskie, J.A, Asherie, N, Pande, J, Pande, A, Lomakin, J, Lomakin, A, Ogun, O, Stern, L.J, King, J.A, Benedek, G.B. | Deposit date: | 2001-02-27 | Release date: | 2001-03-07 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Enhanced crystallization of the Cys18 to Ser mutant of bovine gammaB crystallin. J.Mol.Biol., 314, 2001
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8AYV
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![BU of 8ayv by Molmil](/molmil-images/mine/8ayv) | |
3LSA
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![BU of 3lsa by Molmil](/molmil-images/mine/3lsa) | Padron0.9-OFF (non-fluorescent state) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Padron0.9, ... | Authors: | Brakemann, T, Weber, G, Trowitzsch, S, Wahl, M.C, Jakobs, S. | Deposit date: | 2010-02-12 | Release date: | 2010-03-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Molecular basis of the light-driven switching of the photochromic fluorescent protein Padron. J.Biol.Chem., 285, 2010
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5JAI
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![BU of 5jai by Molmil](/molmil-images/mine/5jai) | Yersinia pestis FabV variant T276G | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | Deposit date: | 2016-04-12 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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5JAM
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![BU of 5jam by Molmil](/molmil-images/mine/5jam) | Yersinia pestis FabV variant T276V | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | Deposit date: | 2016-04-12 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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5JAQ
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![BU of 5jaq by Molmil](/molmil-images/mine/5jaq) | Yersinia pestis FabV variant T276C | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | Deposit date: | 2016-04-12 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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5G2O
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![BU of 5g2o by Molmil](/molmil-images/mine/5g2o) | Yersinia pestis FabV variant T276A | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | Authors: | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | Deposit date: | 2016-04-11 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia Pestis Fabv Enoyl-Acp Reductase. Biochemistry, 55, 2016
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8PE4
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![BU of 8pe4 by Molmil](/molmil-images/mine/8pe4) | |
2D25
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![BU of 2d25 by Molmil](/molmil-images/mine/2d25) | C-C-A-G-G-C-M5C-T-G-G; HELICAL FINE STRUCTURE, HYDRATION, AND COMPARISON WITH C-C-A-G-G-C-C-T-G-G | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*GP*CP*(5CM)P*TP*GP*G)-3'), MAGNESIUM ION | Authors: | Heinemann, U, Hahn, M. | Deposit date: | 1991-04-23 | Release date: | 1991-04-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | C-C-A-G-G-C-m5C-T-G-G. Helical fine structure, hydration, and comparison with C-C-A-G-G-C-C-T-G-G. J.Biol.Chem., 267, 1992
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8A5T
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![BU of 8a5t by Molmil](/molmil-images/mine/8a5t) | |
5LWO
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![BU of 5lwo by Molmil](/molmil-images/mine/5lwo) | Structure of Spin-labelled T4 lysozyme mutant L115C-R119C-R1 at 100K | Descriptor: | 2-HYDROXYETHYL DISULFIDE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Loll, B, Consentius, P, Gohlke, U, Mueller, R, Kaupp, M, Heinemann, U, Wahl, M.C, Risse, T. | Deposit date: | 2016-09-18 | Release date: | 2017-03-08 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.183 Å) | Cite: | Internal Dynamics of the 3-Pyrroline-N-Oxide Ring in Spin-Labeled Proteins. J Phys Chem Lett, 8, 2017
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4BKQ
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![BU of 4bkq by Molmil](/molmil-images/mine/4bkq) | Enoyl-ACP reductase from Yersinia pestis (wildtype)with cofactor NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, PUTATIVE REDUCTASE YPZ3_3519 | Authors: | Hirschbeck, M.W, Neckles, C, Tonge, P.J, Kisker, C. | Deposit date: | 2013-04-29 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia Pestis Fabv Enoyl-Acp Reductase. Biochemistry, 55, 2016
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4BKR
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![BU of 4bkr by Molmil](/molmil-images/mine/4bkr) | Enoyl-ACP reductase from Yersinia pestis (wildtype, removed Histag) with cofactor NADH | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Hirschbeck, M.W, Neckles, C, Tonge, P.J, Kisker, C. | Deposit date: | 2013-04-29 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia Pestis Fabv Enoyl-Acp Reductase. Biochemistry, 55, 2016
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5EYK
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![BU of 5eyk by Molmil](/molmil-images/mine/5eyk) | CRYSTAL STRUCTURE OF AURORA B IN COMPLEX WITH BI 847325 | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, Aurora kinase B-A, Inner centromere protein A | Authors: | Bader, G, Zoephel, A. | Deposit date: | 2015-11-25 | Release date: | 2016-08-17 | Last modified: | 2016-10-19 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases. Mol.Cancer Ther., 15, 2016
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5EYM
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![BU of 5eym by Molmil](/molmil-images/mine/5eym) | MEK1 IN COMPLEX WITH BI 847325 | Descriptor: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1 | Authors: | Bader, G, Reiser, U, Zahn, S.K, Treu, M. | Deposit date: | 2015-11-25 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases. Mol.Cancer Ther., 15, 2016
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5K3Y
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![BU of 5k3y by Molmil](/molmil-images/mine/5k3y) | Crystal structure of AuroraB/INCENP in complex with BI 811283 | Descriptor: | Aurora kinase B-A, Inner centromere protein A, N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide | Authors: | Bader, G, Zahn, S.K, Zoephel, A. | Deposit date: | 2016-05-20 | Release date: | 2016-08-17 | Last modified: | 2022-12-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pharmacological Profile of BI 847325, an Orally Bioavailable, ATP-Competitive Inhibitor of MEK and Aurora Kinases. Mol.Cancer Ther., 15, 2016
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8DYA
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![BU of 8dya by Molmil](/molmil-images/mine/8dya) | |
4KTE
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![BU of 4kte by Molmil](/molmil-images/mine/4kte) | Fab fragment of HIV vaccine-elicited CD4bs-directed antibody, GE148, from non-human primate | Descriptor: | GE148 Heavy Chain Fab, GE148 Light Chain Fab, GLYCEROL, ... | Authors: | Poulsen, C, Tran, K, Stanfield, R, Wyatt, R.T. | Deposit date: | 2013-05-20 | Release date: | 2014-02-05 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign. Proc.Natl.Acad.Sci.USA, 111, 2014
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1BD1
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![BU of 1bd1 by Molmil](/molmil-images/mine/1bd1) | CRYSTALLOGRAPHIC STUDY OF ONE TURN OF G/C-RICH B-DNA | Descriptor: | DNA (5'-D(*CP*CP*AP*GP*GP*CP*CP*TP*GP*G)-3'), TRIETHYLAMMONIUM ION | Authors: | Heinemann, U. | Deposit date: | 1989-08-16 | Release date: | 1990-01-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic study of one turn of G/C-rich B-DNA. J.Mol.Biol., 210, 1989
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1D26
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![BU of 1d26 by Molmil](/molmil-images/mine/1d26) | |