7WGZ
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![BU of 7wgz by Molmil](/molmil-images/mine/7wgz) | SARS-CoV-2 spike glycoprotein trimer in open state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | Deposit date: | 2021-12-29 | Release date: | 2023-01-04 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
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7WGV
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![BU of 7wgv by Molmil](/molmil-images/mine/7wgv) | SARS-CoV-2 spike glycoprotein trimer in closed state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid, ... | Authors: | Zhu, Y, Tai, L, Yin, G, Sun, F. | Deposit date: | 2021-12-29 | Release date: | 2023-01-04 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Novel cleavage sites identified in SARS-CoV-2 spike protein reveal mechanism for cathepsin L-facilitated viral infection and treatment strategies Cell Discov, 8, 2022
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3CTM
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![BU of 3ctm by Molmil](/molmil-images/mine/3ctm) | Crystal Structure of a Carbonyl Reductase from Candida Parapsilosis with anti-Prelog Stereo-specificity | Descriptor: | Carbonyl Reductase | Authors: | Zhang, R, Zhu, G, Li, X, Xu, Y, Zhang, X.C, Rao, Z. | Deposit date: | 2008-04-14 | Release date: | 2008-05-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Crystal structure of a carbonyl reductase from Candida parapsilosis with anti-Prelog stereospecificity. Protein Sci., 17, 2008
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3DHC
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![BU of 3dhc by Molmil](/molmil-images/mine/3dhc) | 1.3 Angstrom Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homocysteine Bound to The catalytic Metal Center | Descriptor: | GLYCEROL, N-Acyl Homoserine Lactone Hydrolase, N-hexanoyl-L-homocysteine, ... | Authors: | Liu, D, Momb, J, Thomas, P.W, Moulin, A, Petsko, G.A, Fast, W, Ringe, D. | Deposit date: | 2008-06-17 | Release date: | 2008-07-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Mechanism of the quorum-quenching lactonase (AiiA) from Bacillus thuringiensis. 1. Product-bound structures. Biochemistry, 47, 2008
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3DHA
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![BU of 3dha by Molmil](/molmil-images/mine/3dha) | An Ultral High Resolution Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homoserine Bound at An Alternative Site | Descriptor: | GLYCEROL, N-Acyl Homoserine Lactone Hydrolase, N-hexanoyl-L-homoserine, ... | Authors: | Liu, D, Momb, J, Thomas, P.W, Moulin, A, Petsko, G.A, Fast, W, Ringe, D. | Deposit date: | 2008-06-17 | Release date: | 2008-07-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Mechanism of the quorum-quenching lactonase (AiiA) from Bacillus thuringiensis. 1. Product-bound structures. Biochemistry, 47, 2008
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3DHB
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![BU of 3dhb by Molmil](/molmil-images/mine/3dhb) | 1.4 Angstrom Structure of N-Acyl Homoserine Lactone Hydrolase with the Product N-Hexanoyl-L-Homoserine Bound at The Catalytic Metal Center | Descriptor: | GLYCEROL, N-Acyl Homoserine Lactone Hydrolase, N-hexanoyl-L-homoserine, ... | Authors: | Liu, D, Momb, J, Thomas, P.W, Moulin, A, Petsko, G.A, Fast, W, Ringe, D. | Deposit date: | 2008-06-17 | Release date: | 2008-07-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Mechanism of the quorum-quenching lactonase (AiiA) from Bacillus thuringiensis. 1. Product-bound structures. Biochemistry, 47, 2008
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4OV4
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![BU of 4ov4 by Molmil](/molmil-images/mine/4ov4) | Isopropylmalate synthase binding with ketoisovalerate | Descriptor: | 2-isopropylmalate synthase, 3-METHYL-2-OXOBUTANOIC ACID, ZINC ION | Authors: | Zhang, Z, Wu, J, Wang, C, Zhang, P. | Deposit date: | 2014-02-20 | Release date: | 2014-08-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Subdomain II of alpha-isopropylmalate synthase is essential for activity: inferring a mechanism of feedback inhibition. J.Biol.Chem., 289, 2014
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4OV9
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![BU of 4ov9 by Molmil](/molmil-images/mine/4ov9) | Structure of isopropylmalate synthase binding with alpha-isopropylmalate | Descriptor: | (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid, ZINC ION, isopropylmalate synthase | Authors: | Zhang, Z, Wu, J, Wang, C, Zhang, P. | Deposit date: | 2014-02-20 | Release date: | 2014-08-20 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Subdomain II of alpha-isopropylmalate synthase is essential for activity: inferring a mechanism of feedback inhibition. J.Biol.Chem., 289, 2014
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5T92
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![BU of 5t92 by Molmil](/molmil-images/mine/5t92) | ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methy l-1,2,3,4- tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid | Descriptor: | (2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid, Estrogen receptor | Authors: | Kirby, C, Baird, J. | Deposit date: | 2016-09-09 | Release date: | 2017-03-29 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ER alpha + Breast Cancer. J. Med. Chem., 60, 2017
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4QSZ
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7CBT
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![BU of 7cbt by Molmil](/molmil-images/mine/7cbt) | The crystal structure of SARS-CoV-2 main protease in complex with GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Shi, Y, Peng, G. | Deposit date: | 2020-06-13 | Release date: | 2020-09-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.346 Å) | Cite: | The preclinical inhibitor GS441524 in combination with GC376 efficaciously inhibited the proliferation of SARS-CoV-2 in the mouse respiratory tract. Emerg Microbes Infect, 10, 2021
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5QCK
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![BU of 5qck by Molmil](/molmil-images/mine/5qck) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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5QCM
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![BU of 5qcm by Molmil](/molmil-images/mine/5qcm) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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2LCJ
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![BU of 2lcj by Molmil](/molmil-images/mine/2lcj) | |
5QCL
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![BU of 5qcl by Molmil](/molmil-images/mine/5qcl) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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7CL0
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![BU of 7cl0 by Molmil](/molmil-images/mine/7cl0) | Crystal structure of human SIRT6 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ... | Authors: | Song, K, Zhang, J. | Deposit date: | 2020-07-20 | Release date: | 2021-02-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Reply to: Binding site for MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021
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7CL1
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![BU of 7cl1 by Molmil](/molmil-images/mine/7cl1) | Human SIRT6 in complex with allosteric activator MDL-801 (3.2A) | Descriptor: | 5-[[3,5-bis(chloranyl)phenyl]sulfonylamino]-2-[(5-bromanyl-4-fluoranyl-2-methyl-phenyl)sulfamoyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Song, K, Zhang, J. | Deposit date: | 2020-07-20 | Release date: | 2021-02-24 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Reply to: Binding site for MDL-801 on SIRT6. Nat.Chem.Biol., 17, 2021
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5QCN
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![BU of 5qcn by Molmil](/molmil-images/mine/5qcn) | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2017-08-10 | Release date: | 2017-11-08 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212). J. Med. Chem., 60, 2017
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6KKI
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![BU of 6kki by Molmil](/molmil-images/mine/6kki) | |
6KKL
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![BU of 6kkl by Molmil](/molmil-images/mine/6kkl) | Crystal structure of Drug:Proton Antiporter-1 (DHA1) Family SotB, in the inward conformation (H115N mutant) | Descriptor: | Sugar efflux transporter, nonyl beta-D-glucopyranoside | Authors: | Xiao, Q.J, Sun, B, Zuo, Y.X, Guo, L, He, J.H, Deng, D. | Deposit date: | 2019-07-26 | Release date: | 2020-07-29 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.654 Å) | Cite: | Visualizing the nonlinear changes of a drug-proton antiporter from inward-open to occluded state. Biochem.Biophys.Res.Commun., 534, 2021
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2M78
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![BU of 2m78 by Molmil](/molmil-images/mine/2m78) | [Asp11]RTD-1 | Descriptor: | [Asp11]RTD-1 | Authors: | Conibear, A.C, Bochen, A, Rosengren, K, Kessler, H, Craik, D.J. | Deposit date: | 2013-04-19 | Release date: | 2014-02-05 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The Cyclic Cystine Ladder of Theta-Defensins as a Stable, Bifunctional Scaffold: A Proof-of-Concept Study Using the Integrin-Binding RGD Motif Chembiochem, 15, 2014
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6KSW
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![BU of 6ksw by Molmil](/molmil-images/mine/6ksw) | Cryo-EM structure of the human concentrative nucleoside transporter CNT3 | Descriptor: | Solute carrier family 28 member 3 | Authors: | Zhou, Y.X, Liao, L.H, Li, J.L, Xiao, Q.J, Sun, L.F, Deng, D. | Deposit date: | 2019-08-26 | Release date: | 2020-08-26 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Cryo-EM structure of the human concentrative nucleoside transporter CNT3. Plos Biol., 18, 2020
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2M79
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![BU of 2m79 by Molmil](/molmil-images/mine/2m79) | [Asp2,11]RTD-1 | Descriptor: | [Asp2,11]RTD-1 | Authors: | Conibear, A.C, Bochen, A, Rosengren, K, Kessler, H, Craik, D.J. | Deposit date: | 2013-04-19 | Release date: | 2014-02-05 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | The Cyclic Cystine Ladder of Theta-Defensins as a Stable, Bifunctional Scaffold: A Proof-of-Concept Study Using the Integrin-Binding RGD Motif Chembiochem, 15, 2014
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2OKT
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![BU of 2okt by Molmil](/molmil-images/mine/2okt) | Crystal structure of O-succinylbenzoic acid synthetase from Staphylococcus aureus, ligand-free form | Descriptor: | O-succinylbenzoic acid synthetase | Authors: | Patskovsky, Y, Toro, R, Malashkevich, V, Sauder, J.M, Ozyurt, S, Smith, D, Dickey, M, Maletic, M, Powell, A, Gheyi, T, Wasserman, S.R, Gerlt, J, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | Deposit date: | 2007-01-17 | Release date: | 2007-01-30 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Loss of quaternary structure is associated with rapid sequence divergence in the OSBS family. Proc.Natl.Acad.Sci.USA, 111, 2014
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7EJU
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![BU of 7eju by Molmil](/molmil-images/mine/7eju) | Junin virus(JUNV) RNA polymerase L complexed with Z protein | Descriptor: | MAGNESIUM ION, RING finger protein Z, RNA-directed RNA polymerase L, ... | Authors: | Chen, Y. | Deposit date: | 2021-04-02 | Release date: | 2021-07-07 | Last modified: | 2022-01-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Structural basis for recognition and regulation of arenavirus polymerase L by Z protein. Nat Commun, 12, 2021
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