5YPI
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![BU of 5ypi by Molmil](/molmil-images/mine/5ypi) | Crystal structure of NDM-1 bound to hydrolyzed imipenem representing an EI1 complex | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Feng, H, Wang, D, Liu, W. | Deposit date: | 2017-11-01 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis. Nat Commun, 8, 2017
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5YPK
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![BU of 5ypk by Molmil](/molmil-images/mine/5ypk) | Crystal structure of NDM-1 bound to hydrolyzed imipenem representing an EI2 complex | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, CHLORIDE ION, Metallo-beta-lactamase NDM-1, ... | Authors: | Feng, H, Wang, D, Liu, W. | Deposit date: | 2017-11-02 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis. Nat Commun, 8, 2017
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7F0M
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![BU of 7f0m by Molmil](/molmil-images/mine/7f0m) | Crystal Structure of human Pin1 complexed with a potent covalent inhibitor | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Liu, L, Li, J. | Deposit date: | 2021-06-05 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1). J.Med.Chem., 65, 2022
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5YPL
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![BU of 5ypl by Molmil](/molmil-images/mine/5ypl) | Crystal structure of NDM-1 bound to hydrolyzed imipenem representing an EP complex | Descriptor: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid, CHLORIDE ION, Metallo-beta-lactamase NDM-1, ... | Authors: | Feng, H, Wang, D, Liu, W. | Deposit date: | 2017-11-02 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis. Nat Commun, 8, 2017
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5YPN
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![BU of 5ypn by Molmil](/molmil-images/mine/5ypn) | Crystal structure of NDM-1 bound to hydrolyzed meropenem representing an EI2 complex | Descriptor: | (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-(dimethylcarbamoy l)pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid, Metallo-beta-lactamase NDM-1, SULFATE ION, ... | Authors: | Feng, H, Liu, W, Wang, D. | Deposit date: | 2017-11-02 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis. Nat Commun, 8, 2017
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6K13
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![BU of 6k13 by Molmil](/molmil-images/mine/6k13) | Crystal Structure Basis for BmLDH Complex | Descriptor: | L-lactate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, OXAMIC ACID | Authors: | Long, Y, Shen, Z. | Deposit date: | 2019-05-09 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structures ofBabesia microtilactate dehydrogenase BmLDH reveal a critical role for Arg99 in catalysis. Faseb J., 33, 2019
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5YPM
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![BU of 5ypm by Molmil](/molmil-images/mine/5ypm) | Crystal structure of NDM-1 bound to hydrolyzed meropenem representing an EI1 complex | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, Metallo-beta-lactamase NDM-1, SULFATE ION, ... | Authors: | Feng, H, Wang, D, Liu, W. | Deposit date: | 2017-11-02 | Release date: | 2018-02-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis. Nat Commun, 8, 2017
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3FQH
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![BU of 3fqh by Molmil](/molmil-images/mine/3fqh) | |
3FQS
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![BU of 3fqs by Molmil](/molmil-images/mine/3fqs) | Crystal structure of spleen tyrosine kinase complexed with R406 | Descriptor: | 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one, Tyrosine-protein kinase SYK | Authors: | Kuglstatter, A, Villasenor, A.G. | Deposit date: | 2009-01-07 | Release date: | 2009-03-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes. Chem.Biol.Drug Des., 73, 2009
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6HQE
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![BU of 6hqe by Molmil](/molmil-images/mine/6hqe) | Cryo-EM of self-assembly peptide filament LRV_M3delta1 | Descriptor: | peptide LRV_M3delta1 | Authors: | Osinski, T, Wang, F, Hughes, S.A, Kreutzberger, M.A.B, Conticello, V.P, Egelman, E.H. | Deposit date: | 2018-09-24 | Release date: | 2019-06-26 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Ambidextrous helical nanotubes from self-assembly of designed helical hairpin motifs. Proc.Natl.Acad.Sci.USA, 116, 2019
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3P9Y
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![BU of 3p9y by Molmil](/molmil-images/mine/3p9y) | |
3FQE
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![BU of 3fqe by Molmil](/molmil-images/mine/3fqe) | Crystal structure of spleen tyrosine kinase complexed with YM193306 | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide, Tyrosine-protein kinase SYK | Authors: | Kuglstatter, A, Villasenor, A.G. | Deposit date: | 2009-01-07 | Release date: | 2009-03-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes. Chem.Biol.Drug Des., 73, 2009
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7LPN
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![BU of 7lpn by Molmil](/molmil-images/mine/7lpn) | |
5EDS
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![BU of 5eds by Molmil](/molmil-images/mine/5eds) | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | Descriptor: | 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | Deposit date: | 2015-10-21 | Release date: | 2015-12-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors. J.Med.Chem., 59, 2016
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2OHR
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![BU of 2ohr by Molmil](/molmil-images/mine/2ohr) | X-ray crystal structure of beta secretase complexed with compound 6a | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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7LLK
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![BU of 7llk by Molmil](/molmil-images/mine/7llk) | |
2OHS
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![BU of 2ohs by Molmil](/molmil-images/mine/2ohs) | X-ray crystal structure of beta secretase complexed with compound 6b | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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2OHU
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![BU of 2ohu by Molmil](/molmil-images/mine/2ohu) | X-ray crystal structure of beta secretase complexed with compound 8b | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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7LG6
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![BU of 7lg6 by Molmil](/molmil-images/mine/7lg6) | BG505 SOSIP.v5.2 in complex with VRC40.01 and RM19R Fabs | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | Authors: | Cottrell, C.A, Torres, J.L, Wu, N.R, Ward, A.B. | Deposit date: | 2021-01-19 | Release date: | 2021-09-15 | Last modified: | 2021-11-17 | Method: | ELECTRON MICROSCOPY (3.28 Å) | Cite: | Structural basis of glycan276-dependent recognition by HIV-1 broadly neutralizing antibodies. Cell Rep, 37, 2021
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2OHP
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![BU of 2ohp by Molmil](/molmil-images/mine/2ohp) | X-ray crystal structure of beta secretase complexed with compound 3 | Descriptor: | 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-05-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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7XRF
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![BU of 7xrf by Molmil](/molmil-images/mine/7xrf) | Crystal structaure of DgpB/C complex | Descriptor: | AP_endonuc_2 domain-containing protein, DgpB, MANGANESE (II) ION | Authors: | Ma, M, He, P. | Deposit date: | 2022-05-10 | Release date: | 2023-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.137 Å) | Cite: | Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase. Acta Pharm Sin B, 13, 2023
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7XRE
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![BU of 7xre by Molmil](/molmil-images/mine/7xre) | Crystal structure of DgpA | Descriptor: | DgpA, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Ma, W, He, P. | Deposit date: | 2022-05-10 | Release date: | 2023-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase. Acta Pharm Sin B, 13, 2023
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6J9D
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![BU of 6j9d by Molmil](/molmil-images/mine/6j9d) | Babesia microti lactate dehydrogenase R99A (BmLDHR99A) | Descriptor: | L-lactate dehydrogenase | Authors: | Yu, L. | Deposit date: | 2019-01-22 | Release date: | 2019-10-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.904 Å) | Cite: | Crystal structures ofBabesia microtilactate dehydrogenase BmLDH reveal a critical role for Arg99 in catalysis. Faseb J., 33, 2019
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7XR9
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![BU of 7xr9 by Molmil](/molmil-images/mine/7xr9) | Crystal structure of DgpA with glucose | Descriptor: | DgpA, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, beta-D-glucopyranose | Authors: | Ma, W, He, P. | Deposit date: | 2022-05-09 | Release date: | 2023-04-05 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase. Acta Pharm Sin B, 13, 2023
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2OHQ
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![BU of 2ohq by Molmil](/molmil-images/mine/2ohq) | X-ray crystal structure of beta secretase complexed with compound 4 | Descriptor: | 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | Authors: | Patel, S. | Deposit date: | 2007-01-10 | Release date: | 2007-03-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
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