9KQF
 
 | | Cryo-EM structure of PSS1 in the absence of calcium or L-serine | | Descriptor: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, DODECANE, ... | | Authors: | Ning, Y, Yu, J, Ge, J. | | Deposit date: | 2024-11-25 | | Release date: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Structural basis for catalytic mechanism of human phosphatidylserine synthase 1.
Cell Discov, 11, 2025
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9KQI
 | | Cryo-EM structure of PSS1 with calcium and L-serine | | Descriptor: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CALCIUM ION, ... | | Authors: | Ning, Y, Yu, J, Ge, J. | | Deposit date: | 2024-11-26 | | Release date: | 2025-04-02 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.02 Å) | | Cite: | Structural basis for catalytic mechanism of human phosphatidylserine synthase 1.
Cell Discov, 11, 2025
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6RFQ
 | | Cryo-EM structure of a respiratory complex I assembly intermediate with NDUFAF2 | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Acyl carrier protein ACPM1 of NADH:Ubiquinone Oxidoreductase (Complex I), ... | | Authors: | Parey, K, Vonck, J. | | Deposit date: | 2019-04-16 | | Release date: | 2018-10-10 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
Sci Adv, 5, 2019
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9KQJ
 | | Cryo-EM structure of PSS1 with calcium | | Descriptor: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, CALCIUM ION, ... | | Authors: | Ning, Y, Yu, J, Ge, J. | | Deposit date: | 2024-11-26 | | Release date: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structural basis for catalytic mechanism of human phosphatidylserine synthase 1.
Cell Discov, 11, 2025
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5VAG
 | | Crystal structure of H7-specific antibody m826 in complex with the HA1 domain of hemagglutinin from H7N9 influenza virus | | Descriptor: | 1,2-ETHANEDIOL, Heavy chain of antibody m826, Hemagglutinin, ... | | Authors: | Song, H, Ying, T, Ji, X. | | Deposit date: | 2017-03-26 | | Release date: | 2017-12-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Potent Germline-like Human Monoclonal Antibody Targets a pH-Sensitive Epitope on H7N9 Influenza Hemagglutinin.
Cell Host Microbe, 22, 2017
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5F9L
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4BHX
 | | Crystal structure of the SCAN domain from human paternally expressed gene 3 protein | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PATERNALLY-EXPRESSED GENE 3 PROTEIN, ... | | Authors: | Rimsa, V, Eadsforth, T.C, Hunter, W.N. | | Deposit date: | 2013-04-09 | | Release date: | 2013-04-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of the Scan Domain of Human Paternally Expressed Gene 3 Protein.
Plos One, 8, 2013
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7ZUM
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2130 | | Descriptor: | 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Steinmetzer, T. | | Deposit date: | 2022-05-12 | | Release date: | 2023-03-22 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Synthesis and structural characterization of new macrocyclic inhibitors of the Zika virus NS2B-NS3 protease.
Arch Pharm, 2024
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9G9T
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5IA1
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with MLN8054 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2016-02-21 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.036 Å) | | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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5YNA
 | | Crystal structure of Pullulanase from Klebsiella pneumoniae complex at 1 mM alpha-cyclodextrin | | Descriptor: | ACETATE ION, CALCIUM ION, Cyclohexakis-(1-4)-(alpha-D-glucopyranose), ... | | Authors: | Saka, N, Iwamoto, H, Takahashi, N, Mizutani, K, Mikami, B. | | Deposit date: | 2017-10-24 | | Release date: | 2018-10-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Elucidation of the mechanism of interaction between Klebsiella pneumoniae pullulanase and cyclodextrin
Acta Crystallogr D Struct Biol, 74, 2018
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9CXN
 | | Crystal structure of Human FN3K bound with AMPPNP and DMF | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-1-(morpholin-4-yl)-D-fructose, Fructosamine-3-kinase, ... | | Authors: | Garg, A, On, K.F, Joshua-Tor, L. | | Deposit date: | 2024-07-31 | | Release date: | 2024-12-18 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The molecular basis of Human FN3K mediated phosphorylation of glycated substrates.
Nat Commun, 16, 2025
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9CXV
 | | Crystal structure of Human FN3K bound with ADP and DMF (I) | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-1-(morpholin-4-yl)-D-fructose, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Garg, A, On, K.F, Joshua-Tor, L. | | Deposit date: | 2024-07-31 | | Release date: | 2024-12-18 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The molecular basis of Human FN3K mediated phosphorylation of glycated substrates.
Nat Commun, 16, 2025
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5K12
 | | Cryo-EM structure of glutamate dehydrogenase at 1.8 A resolution | | Descriptor: | Glutamate dehydrogenase 1, mitochondrial | | Authors: | Merk, A, Bartesaghi, A, Banerjee, S, Falconieri, V, Rao, P, Earl, L, Milne, J, Subramaniam, S. | | Deposit date: | 2016-05-17 | | Release date: | 2016-06-08 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (1.8 Å) | | Cite: | Breaking Cryo-EM Resolution Barriers to Facilitate Drug Discovery.
Cell, 165, 2016
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8JEW
 | | Human sodium-dependent vitamin C transporter 1 bound to L-ascorbic acid in an inward-open state | | Descriptor: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ASCORBIC ACID, ... | | Authors: | Kobayashi, T.A, Kusakizako, T, Nureki, O. | | Deposit date: | 2023-05-16 | | Release date: | 2024-05-22 | | Last modified: | 2024-12-04 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | Dimeric transport mechanism of human vitamin C transporter SVCT1.
Nat Commun, 15, 2024
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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: | 2024-10-23 | | 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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9MVM
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro)in Complex with Inhibitor AVI-3318 | | Descriptor: | 1-[(4-chlorothiophen-2-yl)methyl]-3-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]-1,3-diazinane-2,4-dione, Replicase polyprotein 1ab | | Authors: | Diallo, A, Gumpena, R, Verba, K. | | Deposit date: | 2025-01-15 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M Pro inhibitors with potent in vivo efficacy.
Sci Adv, 11, 2025
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9N68
 | | Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with 5-(3-hydroxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione | | Descriptor: | 5-[(3-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Froes, T.Q, Vaidergorn, M.M, dos Santos, T, Leite, P.I.P.L, Godoi, B.F, Emery, F.S, Nonato, M.C. | | Deposit date: | 2025-02-05 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Barbituric Acid Derivatives as Covalent Inhibitors of Leishmania braziliensis Dihydroorotate Dehydrogenase.
J.Med.Chem., 68, 2025
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9N6O
 | | Crystal structure of dihydroorotate dehydrogenase from Leishmania braziliensis in complex with 5-(4-hydroxy-3-methoxybenzyl)pyrimidine-2,4,6(1H,3H,5H)-trione | | Descriptor: | 5-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Froes, T.Q, Vaidergorn, M.M, Leite, P.I.P.L, Godoi, B.F, dos Santos, T, Emery, F.S, Nonato, M.C. | | Deposit date: | 2025-02-05 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Barbituric Acid Derivatives as Covalent Inhibitors of Leishmania braziliensis Dihydroorotate Dehydrogenase.
J.Med.Chem., 68, 2025
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9N6Q
 | | Crystal structure of dihydroorotate dehydrogenase from Leishmania braziliensis in complex with 5-(4-hydroxy-3-methoxybenzyl)pyrimidine-2,4,6(1H,3H,5H)-trione | | Descriptor: | 5-ethyl-1,3-diazinane-2,4,6-trione, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Froes, T.Q, Vaidergorn, M.M, Leite, P.I.P, Emery, F.S, Nonato, M.C. | | Deposit date: | 2025-02-05 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Barbituric Acid Derivatives as Covalent Inhibitors of Leishmania braziliensis Dihydroorotate Dehydrogenase.
J.Med.Chem., 68, 2025
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6H50
 | | Crystal structure of human KDM5B in complex with compound 34a | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-(1-methylpiperidin-4-yl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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7DNG
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6ZAM
 | | Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions. | | Descriptor: | 1,1,1-tris(fluoranyl)propan-2-one, 1,1,1-tris(fluoranyl)propane-2,2-diol, FE (III) ION, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-06-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Sci Adv, 7, 2021
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5YNC
 | | Crystal structure of Pullulanase from Klebsiella pneumoniae complex at 1 mM beta-cyclodextrin | | Descriptor: | ACETATE ION, CALCIUM ION, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), ... | | Authors: | Saka, N, Iwamoto, H, Takahashi, N, Mizutani, K, Mikami, B. | | Deposit date: | 2017-10-24 | | Release date: | 2018-10-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Elucidation of the mechanism of interaction between Klebsiella pneumoniae pullulanase and cyclodextrin
Acta Crystallogr D Struct Biol, 74, 2018
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8KBK
 | | Structure of AcrIIA7 complexed with 1',2'-cADPR and cGG | | Descriptor: | (1S,3R,4R,6R,9S,11R,14R,15S,16R,18R)-4-(6-amino-9H-purin-9-yl)-9,11,15,16,18-pentahydroxy-2,5,8,10,12,17-hexaoxa-9lambda~5~,11lambda~5~-diphosphatricyclo[12.2.1.1~3,6~]octadecane-9,11-dione, 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Inhibitor of Type II CRISPR-Cas system | | Authors: | Xiao, Y, Feng, Y. | | Deposit date: | 2023-08-04 | | Release date: | 2024-08-07 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Single phage proteins sequester signals from TIR and cGAS-like enzymes.
Nature, 635, 2024
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