4ASB
 
 | | The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90 | | Descriptor: | (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C. | | Deposit date: | 2012-04-30 | | Release date: | 2013-04-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.08 Å) | | Cite: | Synthesis of 19-substituted geldanamycins with altered conformations and their binding to heat shock protein Hsp90.
Nat Chem, 5, 2013
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8J66
 | | Crystal structure of glycosyltransferase SgUGT94-289-3 in complex with M3, state 2 | | Descriptor: | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol, Glycosyltransferase, URIDINE-5'-DIPHOSPHATE | | Authors: | Li, M, Zhang, S, Cui, S. | | Deposit date: | 2023-04-24 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural insights into the catalytic selectivity of SgUGT94-289-3 towards mogrosides
To Be Published
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5HI4
 | | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists | | Descriptor: | (9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide, CAT-2000 FAB heavy chain, CAT-2000 FAB light chain, ... | | Authors: | Liu, S. | | Deposit date: | 2016-01-11 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Sci Rep, 6, 2016
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5KXB
 | | Wisteria floribunda lectin in complex with GalNAc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Evans, S.V, Haji-Ghassemi, O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Molecular Basis for Recognition of the Cancer Glycobiomarker, LacdiNAc (GalNAc[ beta 14]GlcNAc), by Wisteria floribunda Agglutinin.
J.Biol.Chem., 291, 2016
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5KXE
 | | Wisteria floribunda lectin in complex with GalNAc(beta1-4)GlcNAc (LacdiNAc) at pH 4.2 | | Descriptor: | CALCIUM ION, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Evans, S.V, Haji-Ghassemi, O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-09-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Molecular Basis for Recognition of the Cancer Glycobiomarker, LacdiNAc (GalNAc[ beta 14]GlcNAc), by Wisteria floribunda Agglutinin.
J.Biol.Chem., 291, 2016
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6WIV
 | | Structure of human GABA(B) receptor in an inactive state | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Park, J, Fu, Z, Frangaj, A, Liu, J, Mosyak, L, Shen, T, Slavkovich, V.N, Ray, K.M, Taura, J, Cao, B, Geng, Y, Zuo, H, Kou, Y, Grassucci, R, Chen, S, Liu, Z, Lin, X, Williams, J.P, Rice, W.J, Eng, E.T, Huang, R.K, Soni, R.K, Kloss, B, Yu, Z, Javitch, J.A, Hendrickson, W.A, Slesinger, P.A, Quick, M, Graziano, J, Yu, H, Fiehn, O, Clarke, O.B, Frank, J, Fan, Q.R. | | Deposit date: | 2020-04-10 | | Release date: | 2020-07-01 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of human GABABreceptor in an inactive state.
Nature, 584, 2020
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5LBZ
 | | Structure of the human quinone reductase 2 (NQO2) in complex with pacritinib | | Descriptor: | 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Schneider, S, Medard, G, Kuster, B. | | Deposit date: | 2016-06-17 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The target landscape of clinical kinase drugs.
Science, 358, 2017
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5FLY
 | | The FhuD protein from S.pseudintermedius | | Descriptor: | 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Malito, E. | | Deposit date: | 2015-10-29 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | Crystal Structure of Fhud at 1.6 Angstrom Resolution: A Ferrichrome-Binding Protein from the Animal and Human Pathogen Staphylococcus Pseudintermedius
Acta Crystallogr.,Sect.F, 72, 2016
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5E0J
 | | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
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8HJK
 | | Crystal structure of glycosyltransferase SgUGT94-289-3 in complex with SIA, state 1 | | Descriptor: | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol, URIDINE-5'-DIPHOSPHATE, glycosyltranseferease | | Authors: | Li, M, Zhang, S, Cui, S. | | Deposit date: | 2022-11-23 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.833 Å) | | Cite: | Structural insights into the catalytic selectivity of SgUGT94-289-3 towards mogrosides
To Be Published
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5JH7
 | | Tubulin-Eribulin complex | | Descriptor: | (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Doodhi, H, Prota, A.E, Rodriguez-Garcia, R, Xiao, H, Custar, D.W, Bargsten, K, Katrukha, E.A, Hilbert, M, Hua, S, Jiang, K, Grigoriev, I, Yang, C.-P.H, Cox, D, Band Horwitz, S, Kapitein, L.C, Akhmanova, A, Steinmetz, M.O. | | Deposit date: | 2016-04-20 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Termination of Protofilament Elongation by Eribulin Induces Lattice Defects that Promote Microtubule Catastrophes.
Curr.Biol., 26, 2016
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6VZ1
 | | Cryo-EM structure of human diacylglycerol O-acyltransferase 1 complexed with acyl-CoA substrate | | Descriptor: | Diacylglycerol O-acyltransferase 1, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Sui, X, Wang, K, Gluchowski, N, Liao, M, Walther, C.T, Farese Jr, V.R. | | Deposit date: | 2020-02-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure and catalytic mechanism of a human triacylglycerol-synthesis enzyme.
Nature, 581, 2020
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7K2W
 | | Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed cefotaxime | | Descriptor: | Beta-lactamase, CEFOTAXIME, C3' cleaved, ... | | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | | Deposit date: | 2020-09-09 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency.
J.Biol.Chem., 295, 2020
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5M0O
 | | Crystal structure of cytochrome P450 OleT H85Q in complex with arachidonic acid | | Descriptor: | 5,8,11,14,17-EICOSAPENTAENOIC ACID, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Tee, K.L, Munro, A, Matthews, S, Leys, D, Levy, C. | | Deposit date: | 2016-10-05 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE.
J. Biol. Chem., 292, 2017
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5H9L
 | | Crystal Structure of LTBP1 in complex with cleaved Leukotriene C4 | | Descriptor: | (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid, GLUTATHIONE, Lipocalin AI-4 | | Authors: | Andersen, J.F. | | Deposit date: | 2015-12-28 | | Release date: | 2016-05-11 | | Last modified: | 2016-07-27 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Structure and Ligand-Binding Mechanism of a Cysteinyl Leukotriene-Binding Protein from a Blood-Feeding Disease Vector.
Acs Chem.Biol., 11, 2016
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5HAE
 | | Crystal structure of LTBP1 LTC4 complex collected on an in-house source | | Descriptor: | (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid, GLUTATHIONE, Lipocalin AI-4 | | Authors: | Andersen, J.F. | | Deposit date: | 2015-12-30 | | Release date: | 2016-05-11 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Structure and Ligand-Binding Mechanism of a Cysteinyl Leukotriene-Binding Protein from a Blood-Feeding Disease Vector.
Acs Chem.Biol., 11, 2016
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5HZQ
 | | Crystal structure of cellular retinoic acid binding protein 2 (CRABP2)-aryl fluorosulfate covalent conjugate | | Descriptor: | 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate, Cellular retinoic acid-binding protein 2, GLYCEROL | | Authors: | Chen, W, Mortenson, D.E, Wilson, I.A, Kelly, J.W. | | Deposit date: | 2016-02-02 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Arylfluorosulfates Inactivate Intracellular Lipid Binding Protein(s) through Chemoselective SuFEx Reaction with a Binding Site Tyr Residue.
J.Am.Chem.Soc., 138, 2016
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5EQR
 | | Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3 protease, SULFATE ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | | Deposit date: | 2015-11-13 | | Release date: | 2016-11-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
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6YMY
 | | Cytochrome c oxidase from Saccharomyces cerevisiae | | Descriptor: | (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate, 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, COPPER (II) ION, ... | | Authors: | Berndtsson, J, Rathore, S, Ott, M. | | Deposit date: | 2020-04-10 | | Release date: | 2020-09-09 | | Last modified: | 2021-03-24 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Respiratory supercomplexes enhance electron transport by decreasing cytochrome c diffusion distance.
Embo Rep., 21, 2020
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5ESB
 | | Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, SULFATE ION, ... | | Authors: | Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A. | | Deposit date: | 2015-11-16 | | Release date: | 2016-11-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
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5FOQ
 | | Acetylcholinesterase in complex with C7653 | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Berg, L, Mishra, B.K, Andersson, D.C, Ekstrom, F, Linusson, A. | | Deposit date: | 2015-11-25 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes.
Chemistry, 22, 2016
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7DXA
 | | PSII intermediate Psb28-RC47 | | Descriptor: | (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)METHYL]ETHYL PALMITATE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBENZO-1,4-QUINONE, ... | | Authors: | Sui, S.F, Shen, J.R, Han, G.Y, Xiao, Y.N, Huang, G.Q. | | Deposit date: | 2021-01-18 | | Release date: | 2021-06-30 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | Structural insights into cyanobacterial photosystem II intermediates associated with Psb28 and Tsl0063.
Nat.Plants, 7, 2021
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5EIK
 | | Structure of a Trimeric Intracellular Cation channel from C. elegans in the absence of Ca2+ | | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ACETATE ION, DECYL-BETA-D-MALTOPYRANOSIDE, ... | | Authors: | Hu, M.H, Yang, H.T, Liu, Z.F. | | Deposit date: | 2015-10-30 | | Release date: | 2016-10-05 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Pore architecture of TRIC channels and insights into their gating mechanism.
Nature, 538, 2016
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5EGI
 | | Structure of a Trimeric Intracellular Cation channel from C. elegans with bound Ca2+ | | Descriptor: | CALCIUM ION, DECYL-BETA-D-MALTOPYRANOSIDE, Uncharacterized protein Y57A10A.10, ... | | Authors: | Yang, H.T, Hu, M.H, Liu, Z.F. | | Deposit date: | 2015-10-27 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Pore architecture of TRIC channels and insights into their gating mechanism.
Nature, 538, 2016
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7K2Y
 | | Crystal structure of CTX-M-14 E166A/K234R Beta-lactamase in complex with hydrolyzed ampicillin | | Descriptor: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase | | Authors: | Lu, S, Palzkill, T, Sankaran, B, Hu, L, Soeung, V, Prasad, B.V.V. | | Deposit date: | 2020-09-09 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | A drug-resistant beta-lactamase variant changes the conformation of its active-site proton shuttle to alter substrate specificity and inhibitor potency.
J.Biol.Chem., 295, 2020
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