4UAT
 
 | | Crystal structure of CbbY (mutant D10N) from Rhodobacter sphaeroides in complex with Xylulose-(1,5)bisphosphate, crystal form I | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Protein CbbY, ... | | Authors: | Bracher, A, Sharma, A, Starling-Windhof, A, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2014-08-11 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Degradation of potent Rubisco inhibitor by selective sugar phosphatase.
Nat.Plants, 1, 2015
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6S6W
 | | Crystal Structure of human ALDH1A3 in complex with 2,6-diphenylimidazo[1,2-a]pyridine (compound GA11) and NAD+ | | Descriptor: | 2,6-diphenylimidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | | Authors: | Gelardi, E.L.M, Quattrini, L, LaMotta, C, Ferraris, D.M, Garavaglia, S. | | Deposit date: | 2019-07-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Imidazo[1,2-a]pyridine Derivatives as Aldehyde Dehydrogenase Inhibitors: Novel Chemotypes to Target Glioblastoma Stem Cells.
J.Med.Chem., 63, 2020
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9EYU
 | | Human PRMT5 in complex with AZ compound 1 | | Descriptor: | (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | | Authors: | Debreczeni, J. | | Deposit date: | 2024-04-09 | | Release date: | 2024-08-14 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity.
J.Med.Chem., 67, 2024
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6SZP
 | | High resolution crystal structure of human DDAH-1 in complex with N-(4-Aminobutyl)-N'-(2-Methoxyethyl)guanidine | | Descriptor: | (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine, GLYCEROL, N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | | Authors: | Hennig, S, Vetter, I.R, Schade, D. | | Deposit date: | 2019-10-02 | | Release date: | 2019-12-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Discovery ofN-(4-Aminobutyl)-N'-(2-methoxyethyl)guanidine as the First Selective, Nonamino Acid, Catalytic Site Inhibitor of Human Dimethylarginine Dimethylaminohydrolase-1 (hDDAH-1).
J.Med.Chem., 63, 2020
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5L4N
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 1 | | Descriptor: | (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-26 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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5I3U
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5JBI
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-13 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JC1
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-14 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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4XZN
 | | Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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6EBW
 | | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.455 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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5TXM
 | | STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
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4XZM
 | | Crystal structure of the methylated wild-type AKR1B10 holoenzyme | | Descriptor: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-02-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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6RXC
 | | Leishmania major pteridine reductase 1 (LmPTR1) in complex with inhibitor 4 (NMT-C0026) | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pteridine reductase 1, methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate | | Authors: | Di Pisa, F, Dello Iacono, L, Pozzi, C, Mangani, S. | | Deposit date: | 2019-06-07 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.
J.Med.Chem., 65, 2022
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5UGA
 | | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium | | Descriptor: | 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Gajiwala, K.S, Ferre, R.A. | | Deposit date: | 2017-01-07 | | Release date: | 2017-03-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
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5UGB
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6L2J
 | | Crystal structure of yak lactoperoxidase at 1.93 A resolution. | | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Viswanathan, V, Sharma, P, Rani, C, Sharma, S, Singh, T.P. | | Deposit date: | 2019-10-04 | | Release date: | 2019-10-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.933 Å) | | Cite: | Crystal structure of yak lactoperoxidase at 1.93 A resolution.
To Be Published
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5L42
 | | Leishmania major Pteridine reductase 1 (PTR1) in complex with compound 3 | | Descriptor: | (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Dello Iacono, L, Di Pisa, F, Pozzi, C, Landi, G, Mangani, S. | | Deposit date: | 2016-05-24 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Molecules, 22, 2017
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6FAD
 | | SR protein kinase 1 (SRPK1) in complex with the RGG-box of HSV1 ICP27 | | Descriptor: | PHOSPHATE ION, SRSF protein kinase 1, mRNA export factor | | Authors: | Tunnicliffe, R.B, Levy, C, Mould, A.P, Mckenzie, E.A, Sandri-Goldin, R.M, Golovanov, A.P. | | Deposit date: | 2017-12-15 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Molecular Mechanism of SR Protein Kinase 1 Inhibition by the Herpes Virus Protein ICP27.
Mbio, 10, 2019
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5IU0
 | | Rubisco from Arabidopsis thaliana | | Descriptor: | 1,2-ETHANEDIOL, 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Valegaard, K, Hasse, D, Gunn, L, Andersson, I. | | Deposit date: | 2016-03-17 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Structure of Rubisco from Arabidopsis thaliana in complex with 2-carboxyarabinitol-1,5-bisphosphate.
Acta Crystallogr D Struct Biol, 74, 2018
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4ZN6
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9C6V
 | | Crystal Structure of a single chain trimer composed of HLA-B*39:06 Y84C variant, beta-2microglobulin, and NRVMLPKAA peptide from NLRP2 (1 molecule/asymmetric unit) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Sharma, R, Amdare, N.P, Celikgil, A, Garforth, S.J, DiLorenzo, T.P, Almo, S.C, Ghosh, A. | | Deposit date: | 2024-06-09 | | Release date: | 2024-09-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and biochemical analysis of highly similar HLA-B allotypes differentially associated with type 1 diabetes.
J.Biol.Chem., 300, 2024
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6MK9
 | | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121
To Be Published
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6MFT
 | | Crystal structure of glycosylated 426c HIV-1 gp120 core G459C in complex with glVRC01 A60C heavy chain | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Weidle, C, Pancera, M, Stamatatos, L, Gray, M. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.315 Å) | | Cite: | Germline VRC01 antibody recognition of a modified clade C HIV-1 envelope trimer and a glycosylated HIV-1 gp120 core.
Elife, 7, 2018
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5TXO
 | | STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.546 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
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5TXP
 | | STRUCTURE OF Q151M complex (A62V, V75I, F77L, F116Y, Q151M) mutant HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DDATP | | Descriptor: | 1,2-ETHANEDIOL, 2',3'-dideoxyadenosine triphosphate, DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*G)-3'), ... | | Authors: | Das, K, Martinez, S.M, Arnold, E. | | Deposit date: | 2016-11-17 | | Release date: | 2017-04-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
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