6ONE
 
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-188-A01. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, clade A/E 93TH057 HIV-1 gp120 core, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-22 | | Release date: | 2019-10-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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6ONH
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-IV-031-A05. | | Descriptor: | (3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-22 | | Release date: | 2019-10-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.244 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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5LRS
 | | The Transcriptional Regulator PrfA from Listeria Monocytogenes in complex with glutathione and a 30-bp operator PrfA-box motif | | Descriptor: | DNA (30-MER), GLUTATHIONE, Listeriolysin positive regulatory factor A | | Authors: | Hall, M, Grundstrom, C, Begum, A, Lindberg, M, Sauer, U.H, Almqvist, F, Johansson, J, Sauer-Eriksson, A.E. | | Deposit date: | 2016-08-19 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for glutathione-mediated activation of the virulence regulatory protein PrfA in Listeria.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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6ONV
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-027-D05. | | Descriptor: | (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-22 | | Release date: | 2019-10-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.253 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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8P9W
 | | vitamin D receptor complex with Xe4MeCF3 analog | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Belorusova, A.Y, Rochel, N. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A vitamin D-based strategy overcomes chemoresistant prostate cancer
To Be Published
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5LWS
 | | Endothiapepsin in complex with fragment 177 and a derivative thereof | | Descriptor: | 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, 4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine, ACETATE ION, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-09-19 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6RV2
 | | Crystal structure of the human two pore domain potassium ion channel TASK-1 (K2P3.1) in a closed conformation | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL HEMISUCCINATE, DECYL-BETA-D-MALTOPYRANOSIDE, ... | | Authors: | Rodstrom, K.E.J, Pike, A.C.W, Zhang, W, Quigley, A, Speedman, D, Mukhopadhyay, S.M.M, Shrestha, L, Chalk, R, Venkaya, S, Bushell, S.R, Tessitore, A, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-30 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A lower X-gate in TASK channels traps inhibitors within the vestibule.
Nature, 582, 2020
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6RGK
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-16 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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4Q1L
 | | Crystal structure of Leucurolysin-a complexed with an endogenous tripeptide (QSW). | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Ferreira, R.N, Sanchez, E.O.F, Pimenta, A.M.C, Nagem, R.A.P. | | Deposit date: | 2014-04-03 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Leucurolysin-a complexed with an endogenous tripeptide (QSW).
To be Published
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8CE3
 | | Crystal structure of MGAT5 (alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase V) luminal domain with a Lys329-Ile345 loop truncation, in complex with 3D fragment 2548 | | Descriptor: | (3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, Alpha-1,6-mannosylglycoprotein 6-beta-N-acetylglucosaminyltransferase A, ... | | Authors: | Gilio, A.K, Darby, J.F, Wu, L, Davies, G.J. | | Deposit date: | 2023-02-01 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | A Modular 3-D Fragment Collection: Design, Synthesis and Screening
To Be Published
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8CMZ
 | | Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with Coenzyme A | | Descriptor: | COENZYME A, ZINC ION, histone acetyltransferase | | Authors: | Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. | | Deposit date: | 2023-02-21 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.252 Å) | | Cite: | Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with Coenzyme A
To Be Published
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8CNB
 | | Crystal structure of CREBBP-Y1503C histone acetyltransferase domain in complex with Coenzyme A | | Descriptor: | COENZYME A, ZINC ION, histone acetyltransferase | | Authors: | Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. | | Deposit date: | 2023-02-22 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.986 Å) | | Cite: | Crystal structure of CREBBP-Y1503C histone acetyltransferase domain in complex with Coenzyme A
To Be Published
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6EBQ
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1E6A
 | | Fluoride-inhibited substrate complex of Saccharomyces cerevisiae inorganic pyrophosphatase | | Descriptor: | FLUORIDE ION, INORGANIC PYROPHOSPHATASE, MANGANESE (II) ION, ... | | Authors: | Heikinheimo, P, Tuominen, V, Ahonen, A.-K, Teplyakov, A, Cooperman, B.S, Baykov, A.A, Lahti, R, Goldman, A. | | Deposit date: | 2000-08-09 | | Release date: | 2001-03-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Toward a quantum-mechanical description of metal-assisted phosphoryl transfer in pyrophosphatase.
Proc. Natl. Acad. Sci. U.S.A., 98, 2001
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6EQE
 | | High resolution crystal structure of a polyethylene terephthalate degrading hydrolase from Ideonella sakaiensis | | Descriptor: | CHLORIDE ION, Poly(ethylene terephthalate) hydrolase, SODIUM ION | | Authors: | Austin, H.P, Allen, M.D, Johnson, C.W, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2017-10-12 | | Release date: | 2018-04-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.92 Å) | | Cite: | Characterization and engineering of a plastic-degrading aromatic polyesterase.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6EBZ
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6ONF
 | | Crystal structure of HIV-1 LM/HT Clade A/E CRF01 gp120 core in complex with (S)-MCG-III-188-A02. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, clade A/E 93TH057 HIV-1 gp120 core, ... | | Authors: | Tolbert, W.D, Sherburn, R, Pazgier, M. | | Deposit date: | 2019-04-22 | | Release date: | 2019-10-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.842 Å) | | Cite: | A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
J.Virol., 93, 2019
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1F3S
 | | Solution Structure of DNA Sequence GGGTTCAGG Forms GGGG Tetrade and G(C-A) Triad. | | Descriptor: | DNA (5'-D(*GP*GP*GP*TP*TP*CP*AP*GP*G)-3') | | Authors: | Kettani, A, Basu, G, Gorin, A, Majumdar, A, Skripkin, E, Patel, D.J. | | Deposit date: | 2000-06-06 | | Release date: | 2000-11-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | A two-stranded template-based approach to G.(C-A) triad formation: designing novel structural elements into an existing DNA framework.
J.Mol.Biol., 301, 2000
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6EBP
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5JMC
 | | Receptor binding domain of Botulinum neurotoxin A in complex with rat SV2C | | Descriptor: | Botulinum neurotoxin type A, Synaptic vesicle glycoprotein 2C | | Authors: | Yao, G, Zhang, S, Mahrhold, S, Lam, K, Stern, D, Bagramyan, K, Perry, K, Kalkum, M, Rummel, A, Dong, M, Jin, R. | | Deposit date: | 2016-04-28 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | N-linked glycosylation of SV2 is required for binding and uptake of botulinum neurotoxin A.
Nat.Struct.Mol.Biol., 23, 2016
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8DK0
 | | Crystal structure of RPA3624, a beta-propeller lactonase from Rhodopseudomonas palustris, with active-site bound (S)gamma-valerolactone | | Descriptor: | CALCIUM ION, Gluconolactonase, SODIUM ION, ... | | Authors: | Bingman, C.A, Hall, B.W, Smith, R.W, Fox, B.G, Donohue, T.J. | | Deposit date: | 2022-07-01 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A broad specificity beta-propeller enzyme from Rhodopseudomonas palustris that hydrolyzes many lactones including gamma-valerolactone.
J.Biol.Chem., 299, 2022
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8DJF
 | | Crystal structure of RPA3624, a beta-propeller lactonase from Rhodopseudomonas palustris, with active-site bound tetrahedral intermediate | | Descriptor: | (5S)-5-methyloxolane-2,2-diol, CALCIUM ION, Gluconolactonase, ... | | Authors: | Bingman, C.A, Hall, B.W, Smith, R.W, Fox, B.G, Donohue, T.J. | | Deposit date: | 2022-06-30 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A broad specificity beta-propeller enzyme from Rhodopseudomonas palustris that hydrolyzes many lactones including gamma-valerolactone.
J.Biol.Chem., 299, 2022
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8DJZ
 | | Crystal structure of RPA3624, a beta-propeller lactonase from Rhodopseudomonas palustris, with active-site bound product | | Descriptor: | (4R)-4-hydroxypentanoic acid, CALCIUM ION, Gluconolactonase, ... | | Authors: | Bingman, C.A, Hall, B.W, Smith, R.W, Fox, B.G, Donohue, T.J. | | Deposit date: | 2022-07-01 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A broad specificity beta-propeller enzyme from Rhodopseudomonas palustris that hydrolyzes many lactones including gamma-valerolactone.
J.Biol.Chem., 299, 2022
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5M7J
 | | Blastochloris viridis photosynthetic reaction center structure using best crystal approach | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | | Deposit date: | 2016-10-28 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Asymmetry in serial femtosecond crystallography data.
Acta Crystallogr A Found Adv, 73, 2017
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6STB
 | | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, Q64W mutant | | Descriptor: | Major strawberry allergen Fra a 1-2 | | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | | Deposit date: | 2019-09-10 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits.
J.Agric.Food Chem., 68, 2020
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