5ZYB
 
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4M7I
 | | Crystal Structure of GSK6157 Bound to PERK (R587-R1092, delete A660-T867) at 2.34A Resolution | | Descriptor: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Gampe, R.T, Axten, J.M. | | Deposit date: | 2013-08-12 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Discovery of 5-{4-fluoro-1-[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2656157), a Potent and Selective PERK Inhibitor Selected for Preclinical Development
To be Published
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4QRL
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1OLR
 | | The Humicola grisea Cel12A Enzyme Structure at 1.2 A Resolution | | Descriptor: | ENDO-BETA-1,4-GLUCANASE | | Authors: | Sandgren, M, Gualfetti, P.J, Shaw, A, Gross, L.S, Saldajeno, M, Berglund, G.I, Jones, T.A, Mitchinson, C. | | Deposit date: | 2003-08-11 | | Release date: | 2003-11-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | The Humicola Grisea Cel12A Enzyme Structure at 1.2 A Resolution and the Impact of its Free Cysteine Residues on Thermal Stability
Protein Sci., 12, 2003
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4IRT
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5CDP
 | | 2.45A structure of etoposide with S.aureus DNA gyrase and DNA | | Descriptor: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ... | | Authors: | Bax, B.D, Srikannathasan, V, Chan, P.F. | | Deposit date: | 2015-07-04 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural basis of DNA gyrase inhibition by antibacterial QPT-1, anticancer drug etoposide and moxifloxacin.
Nat Commun, 6, 2015
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5T7A
 | | Crystal structure of Br derivative BhCBM56 | | Descriptor: | 1,2-ETHANEDIOL, BH0236 protein, BROMIDE ION | | Authors: | Pluvinage, B, Boraston, A.B. | | Deposit date: | 2016-09-02 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Properties of a family 56 carbohydrate-binding module and its role in the recognition and hydrolysis of beta-1,3-glucan.
J. Biol. Chem., 292, 2017
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5X08
 | | Crystal structure of broadly neutralizing anti-HIV-1 antibody 4E10, mutant Npro, with peptide bound | | Descriptor: | ACETATE ION, CHLORIDE ION, Envelope glycoprotein gp160, ... | | Authors: | Caaveiro, J.M.M, Rujas, E, Nieva, J.L, Tsumoto, K. | | Deposit date: | 2017-01-20 | | Release date: | 2017-04-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Functional Contacts between MPER and the Anti-HIV-1 Broadly Neutralizing Antibody 4E10 Extend into the Core of the Membrane
J. Mol. Biol., 429, 2017
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6AFA
 | | DJ-1 with isatin (low concentration) | | Descriptor: | CHLORIDE ION, ISATIN, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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5CQA
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide | | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-07-21 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (SGC - Diamond I04-1 fragment screening)
To be published
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6ALC
 | | CREBBP bromodomain in complex with Cpd 4 (1-(1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | | Descriptor: | 1,2-ETHANEDIOL, 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one, CREB-binding protein, ... | | Authors: | Murray, J.M. | | Deposit date: | 2017-08-07 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.391 Å) | | Cite: | Design and synthesis of a biaryl series as inhibitors for the bromodomains of CBP/P300.
Bioorg. Med. Chem. Lett., 28, 2018
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4NY1
 | | X-ray structure of the unliganded uridine phosphorylase from Yersinia pseudotuberculosis at 1.7 A resolution | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | | Authors: | Balaev, V.V, Gabdoulkhakov, A.G, Lashkov, A.A, Mikhailov, A.M. | | Deposit date: | 2013-12-10 | | Release date: | 2015-01-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray structure of the unliganded uridine phosphorylase from Yersinia pseudotuberculosis at 1.7 A resolution
TO BE PUBLISHED
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6AF9
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5DHS
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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1MKT
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4ZGM
 | | Crystal structure of Semaglutide peptide backbone in complex with the GLP-1 receptor extracellular domain | | Descriptor: | 3,6,9,12,15,18-hexaoxahexacosan-1-ol, Glucagon-like peptide 1 receptor, Semaglutide peptide backbone; 8Aib,34R-GLP-1(7-37)-OH | | Authors: | Reedtz-Runge, S. | | Deposit date: | 2015-04-23 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of the Once-Weekly Glucagon-Like Peptide-1 (GLP-1) Analogue Semaglutide.
J.Med.Chem., 58, 2015
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4ZHR
 | | Structure of HIV-1 RT Q151M mutant | | Descriptor: | RT p51 subunit, RT p66 subunit | | Authors: | Nakamura, A, Tamura, N, Yasutake, Y. | | Deposit date: | 2015-04-27 | | Release date: | 2015-11-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structure of the HIV-1 reverse transcriptase Q151M mutant: insights into the inhibitor resistance of HIV-1 reverse transcriptase and the structure of the nucleotide-binding pocket of Hepatitis B virus polymerase.
Acta Crystallogr.,Sect.F, 71, 2015
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1H0W
 | | Human cyclin dependent protein kinase 2 in complex with the inhibitor 2-Amino-6-[cyclohex-3-enyl]methoxypurine | | Descriptor: | 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Gibson, A.E, Arris, C.E, Bentley, J, Boyle, F.T, Curtin, N.J, Davies, T.G, Endicott, J.A, Golding, B.T, Grant, S, Griffin, R.J, Jewsbury, P, Johnson, L.N, Mesguiche, V, Newell, D.R, Noble, M.E.M, Tucker, J.A, Whitfield, H.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-06-27 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 with O(6)-Substituted Guanine Derivatives
J.Med.Chem., 45, 2002
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9GEW
 | | Crystal structure of CREBBP bromodomain in complex with (R,E)-6-(5-(6-methoxy-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)pent-1-en-1-yl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one | | Descriptor: | (4~{R})-6-[(~{E})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one, (R,R)-2,3-BUTANEDIOL, CREBBP | | Authors: | Amann, M, Boyd, A, Einsle, O, Moroglu, M, Conway, S. | | Deposit date: | 2024-08-07 | | Release date: | 2025-08-20 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystal structure of CREBBP bromodomain in complex with (R,E)-6-(5-(6-methoxy-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)pent-1-en-1-yl)-4-methyl-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one
To Be Published
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9GCQ
 | | Human Butyrylcholinesterase in complex with N1,N1-dimethyl-N2-(6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | | Deposit date: | 2024-08-02 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Human Butyrylcholinesterase in complex with N1,N1-dimethyl-N2-(6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine
To Be Published
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7BYS
 | | Crystal structure of exo-beta-1,3-galactanase from Phanerochaete chrysosporium Pc1,3Gal43A apo form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CITRIC ACID, ... | | Authors: | Matsuyama, K, Ishida, T, Kishine, N, Fujimoto, Z, Igarashi, K, Kaneko, S. | | Deposit date: | 2020-04-24 | | Release date: | 2020-11-04 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Unique active-site and subsite features in the arabinogalactan-degrading GH43 exo-beta-1,3-galactanase from Phanerochaete chrysosporium .
J.Biol.Chem., 295, 2020
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6B71
 | | Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with3-(4-chlorophenyl)-5H,6H-imidazo[2,1-b][1,3]thiazole | | Descriptor: | 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole, DIMETHYL SULFOXIDE, Purine nucleoside phosphorylase | | Authors: | Faheem, M, Neto, J.B, Collins, P, Pearce, N.M, Valadares, N.F, Bird, L, Pereira, H.M, Delft, F.V, Barbosa, J.A.R.G. | | Deposit date: | 2017-10-03 | | Release date: | 2018-10-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 3-(4-chlorophenyl)-5H,6H-imidazo[2,1-b][1,3]thiazole
To Be Published
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6TT1
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1MRW
 | | Structure of HIV protease (Mutant Q7K L33I L63I) complexed with KNI-577 | | Descriptor: | (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide, POL polyprotein | | Authors: | Vega, S, Kang, L.-W, Velazquez-Campoy, A, Kiso, Y, Amzel, L.M, Freire, E. | | Deposit date: | 2002-09-18 | | Release date: | 2003-11-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease.
Proteins, 55, 2004
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8SB2
 | | CryoEM structure of DH270.I2-CH848.10.17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CH848.10.17.SOSIP gp120, CH848.10.17.SOSIP gp41, ... | | Authors: | Henderson, R, Zhou, Y, Stalls, V, Bartesaghi, B, Acharya, P. | | Deposit date: | 2023-04-02 | | Release date: | 2023-04-19 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural basis for breadth development in the HIV-1 V3-glycan targeting DH270 antibody clonal lineage.
Nat Commun, 14, 2023
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