4K8E
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![BU of 4k8e by Molmil](/molmil-images/mine/4k8e) | OYE1-W116V complexed with the aromatic product of (R)-carvone dismutation | Descriptor: | 2-methyl-5-(prop-1-en-2-yl)phenol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Sullivan, B, Pompeu, Y.A, Stewart, J.D. | Deposit date: | 2013-04-18 | Release date: | 2013-10-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.269 Å) | Cite: | X‑ray Crystallography Reveals How Subtle Changes Control the
Orientation of Substrate Binding in an Alkene Reductase ACS CATALYSIS, 3, 2013
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5J6F
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![BU of 5j6f by Molmil](/molmil-images/mine/5j6f) | Crystal structure of DAH7PS-CM complex from Geobacillus sp. with prephenate | Descriptor: | 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase, chorismate mutase-isozyme 3, MANGANESE (II) ION, ... | Authors: | Nazmi, A.R, Othman, M, Lang, E.J.M, Bai, Y, Allison, T.M, Panjkar, S, Arcus, V.L, Parker, E.J. | Deposit date: | 2016-04-04 | Release date: | 2016-09-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Interdomain Conformational Changes Provide Allosteric Regulation en Route to Chorismate. J. Biol. Chem., 291, 2016
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5J9Z
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![BU of 5j9z by Molmil](/molmil-images/mine/5j9z) | EGFR-T790M in complex with pyrazolopyrimidine inhibitor 1a | Descriptor: | (R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, Epidermal growth factor receptor | Authors: | Becker, C, Engel, J, Rauh, D. | Deposit date: | 2016-04-11 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR. Angew.Chem.Int.Ed.Engl., 55, 2016
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5J14
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![BU of 5j14 by Molmil](/molmil-images/mine/5j14) | Crystal structure of endoglycoceramidase I from Rhodococ-cus equi in complex with GM3 | Descriptor: | N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, Putative secreted endoglycosylceramidase, ... | Authors: | Chen, L. | Deposit date: | 2016-03-28 | Release date: | 2016-04-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.915 Å) | Cite: | Structural Insights into the Broad Substrate Specificity of a Novel Endoglycoceramidase I Belonging to a New Subfamily of GH5 Glycosidases J. Biol. Chem., 292, 2017
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4KRM
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![BU of 4krm by Molmil](/molmil-images/mine/4krm) | |
4K55
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![BU of 4k55 by Molmil](/molmil-images/mine/4k55) | |
4L0L
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![BU of 4l0l by Molmil](/molmil-images/mine/4l0l) | Crystal structure of P.aeruginosa PBP3 in complex with compound 4 | Descriptor: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid, Penicillin-binding protein 3 | Authors: | Han, S, Marr, E.S. | Deposit date: | 2013-05-31 | Release date: | 2013-08-21 | Last modified: | 2014-01-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Pyridone-conjugated monobactam antibiotics with gram-negative activity. J.Med.Chem., 56, 2013
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4HQV
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![BU of 4hqv by Molmil](/molmil-images/mine/4hqv) | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | Deposit date: | 2012-10-26 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor. Plos One, 8, 2013
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6YF1
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![BU of 6yf1 by Molmil](/molmil-images/mine/6yf1) | FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution | Descriptor: | (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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6YF2
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![BU of 6yf2 by Molmil](/molmil-images/mine/6yf2) | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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6YF3
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![BU of 6yf3 by Molmil](/molmil-images/mine/6yf3) | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | Descriptor: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | Authors: | Kallen, J. | Deposit date: | 2020-03-25 | Release date: | 2021-03-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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5VB7
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![BU of 5vb7 by Molmil](/molmil-images/mine/5vb7) | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an agonist and SRC2 peptide | Descriptor: | N-methyl-N'-(3-methylbut-2-en-1-yl)-N'-(3-phenoxyphenyl)-N-[trans-4-(pyridin-4-yl)cyclohexyl]urea, Nuclear receptor ROR-gamma, SRC2 chimera, ... | Authors: | Li, X. | Deposit date: | 2017-03-28 | Release date: | 2017-06-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.335 Å) | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors. J. Biol. Chem., 292, 2017
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5UJV
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![BU of 5ujv by Molmil](/molmil-images/mine/5ujv) | Crystal structure of FePYR1 in complex with abscisic acid | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, PYR1 | Authors: | Ren, Z, Wang, Z, Zhou, X.E, Hong, Y, Cao, M, Chan, Z, Liu, X, Shi, H, Xu, H.E, Zhu, J.-K. | Deposit date: | 2017-01-19 | Release date: | 2017-11-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure determination and activity manipulation of the turfgrass ABA receptor FePYR1. Sci Rep, 7, 2017
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4R5H
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![BU of 4r5h by Molmil](/molmil-images/mine/4r5h) | Crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with Nicotinamide-Adenine-Dinucleotide-Phosphate and 3-carboxy-propenyl-phthalic acid | Descriptor: | 1,2-ETHANEDIOL, 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid, Aspartate-semialdehyde dehydrogenase, ... | Authors: | Pavlovsky, A.G, Thangavelu, B, Bhansali, P, Viola, R.E. | Deposit date: | 2014-08-21 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr.,Sect.D, 70, 2014
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4R68
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![BU of 4r68 by Molmil](/molmil-images/mine/4r68) | Lactate Dehydrogenase in complex with inhibitor compound 31 | Descriptor: | (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-08-22 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.112 Å) | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 25, 2014
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5VSV
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![BU of 5vsv by Molmil](/molmil-images/mine/5vsv) | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P225 | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, {2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-05-12 | Release date: | 2017-05-24 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.205 Å) | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P225 To Be Published
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6YZ0
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![BU of 6yz0 by Molmil](/molmil-images/mine/6yz0) | Full length Open-form Sodium Channel NavMs F208L in complex with Cannabidiol (CBD) | Descriptor: | 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol, DODECAETHYLENE GLYCOL, HEGA-10, ... | Authors: | Sula, A, Sait, L.G, Hollingworth, D, Wallace, B.A. | Deposit date: | 2020-05-06 | Release date: | 2020-11-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cannabidiol interactions with voltage-gated sodium channels. Elife, 9, 2020
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6Z1Z
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![BU of 6z1z by Molmil](/molmil-images/mine/6z1z) | Structure of the anti-CD9 nanobody 4C8 | Descriptor: | Nanobody 4C8 | Authors: | Neviani, N, Oosterheert, W, Pearce, N.M, Lutz, M, Kroon-Batenburg, L.M.J, Gros, P. | Deposit date: | 2020-05-14 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Implications for tetraspanin-enriched microdomain assembly based on structures of CD9 with EWI-F. Life Sci Alliance, 3, 2020
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6YZ4
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![BU of 6yz4 by Molmil](/molmil-images/mine/6yz4) | Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site | Descriptor: | 1,2-ETHANEDIOL, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, ... | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-06 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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5VD0
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![BU of 5vd0 by Molmil](/molmil-images/mine/5vd0) | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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4R69
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![BU of 4r69 by Molmil](/molmil-images/mine/4r69) | Lactate Dehydrogenase in complex with inhibitor compound 13 | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eigenbrot, C, Ultsch, M. | Deposit date: | 2014-08-22 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 25, 2014
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4F7C
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![BU of 4f7c by Molmil](/molmil-images/mine/4f7c) | Crystal structure of bovine CD1d with bound C12-di-sulfatide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, CD1D antigen, ... | Authors: | Wang, J, Zajonc, D.M. | Deposit date: | 2012-05-15 | Release date: | 2012-11-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.864 Å) | Cite: | Crystal Structures of Bovine CD1d Reveal Altered αGalCer Presentation and a Restricted A' Pocket Unable to Bind Long-Chain Glycolipids. Plos One, 7, 2012
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6ZKL
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![BU of 6zkl by Molmil](/molmil-images/mine/6zkl) | Complex I inhibited by rotenone, open1 | Descriptor: | (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, ... | Authors: | Kampjut, D, Sazanov, L.A. | Deposit date: | 2020-06-30 | Release date: | 2020-10-07 | Last modified: | 2020-11-11 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | The coupling mechanism of mammalian respiratory complex I. Science, 370, 2020
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4R3B
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![BU of 4r3b by Molmil](/molmil-images/mine/4r3b) | |
4DSC
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![BU of 4dsc by Molmil](/molmil-images/mine/4dsc) | Complex structure of abscisic acid receptor PYL3 with (+)-ABA in spacegroup of H32 at 1.95A | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3, MAGNESIUM ION | Authors: | Zhang, X, Chen, Z. | Deposit date: | 2012-02-18 | Release date: | 2012-06-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism Structure, 20, 2012
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