6QGD
 
 | | Structure of human Mcl-1 in complex with thienopyrimidine inhibitor | | Descriptor: | 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | | Deposit date: | 2019-01-11 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
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7QNF
 | | CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NAD+, AND ETHYLENE GLYCOL | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, FE (III) ION, ... | | Authors: | Sridhar, S, Kiema, T.R, Wierenga, R.K, Widersten, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structures of lactaldehyde reductase, FucO, link enzyme activity to hydrogen bond networks and conformational dynamics.
Febs J., 290, 2023
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6G1Y
 | | Crystal structure of the photosensory core module (PCM) of a bathy phytochrome from Agrobacterium fabrum in the Pfr state. | | Descriptor: | 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid, Bacteriophytochrome protein | | Authors: | Schmidt, A, Qureshi, B.M, Scheerer, P. | | Deposit date: | 2018-03-22 | | Release date: | 2018-11-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural snapshot of a bacterial phytochrome in its functional intermediate state.
Nat Commun, 9, 2018
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6QK9
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6HJF
 | | Trypanosoma cruzi proline racemase in complex with inhibitor BrOxoPA | | Descriptor: | LAEVULINIC ACID, Proline racemase A | | Authors: | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | | Deposit date: | 2018-09-03 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography.
PLoS Negl Trop Dis, 12, 2018
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8SM9
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6YFV
 | | Crystal structure of Mtr4-Red1 minimal complex from Chaetomium thermophilum | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ATP dependent RNA helicase (Dob1)-like protein, Red1, ... | | Authors: | Dobrev, N, Ahmed, Y.L, Sinning, I. | | Deposit date: | 2020-03-26 | | Release date: | 2021-05-05 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | The zinc-finger protein Red1 orchestrates MTREC submodules and binds the Mtl1 helicase arch domain.
Nat Commun, 12, 2021
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5F9S
 | | Crystal structure of human Alanine:Glyoxylate Aminotransferase major allele (AGT-Ma) at 1.7 Angstrom; internal aldimine with PLP in the active site | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, Serine--pyruvate aminotransferase | | Authors: | Giardina, G, Cutruzzola, F, Borri Voltattorni, C, Cellini, B, Montioli, R. | | Deposit date: | 2015-12-10 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Radiation damage at the active site of human alanine:glyoxylate aminotransferase reveals that the cofactor position is finely tuned during catalysis.
Sci Rep, 7, 2017
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6HEV
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT061 | | Descriptor: | 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-08-20 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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8SCA
 | | Rec3 Domain from S. pyogenes Cas9 | | Descriptor: | 1,2-ETHANEDIOL, CRISPR-associated endonuclease Cas9/Csn1 | | Authors: | D'Ordine, A.M, Skeens, E, Lisi, G.P, Jogl, G. | | Deposit date: | 2023-04-05 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | High-fidelity, hyper-accurate, and evolved mutants rewire atomic-level communication in CRISPR-Cas9.
Sci Adv, 10, 2024
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6HJI
 | | Xray structure of GLIC in complex with crotonate | | Descriptor: | BUTENOIC ACID, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Fourati, Z, Delarue, M. | | Deposit date: | 2018-09-03 | | Release date: | 2019-09-18 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural evidence for the binding of monocarboxylates and dicarboxylates at pharmacologically relevant extracellular sites of a pentameric ligand-gated ion channel.
Acta Crystallogr D Struct Biol, 76, 2020
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6C62
 | | An unexpected vestigial protein complex reveals the evolutionary origins of an s-triazine catabolic enzyme. | | Descriptor: | AtzG, Biuret hydrolase, MAGNESIUM ION | | Authors: | Peat, T.S, Esquirol, L, Wilding, M, Liu, J.W, French, N.G, Hartley, C.J, Hideki, O, Easton, C.J, Newman, J, Scott, C. | | Deposit date: | 2018-01-17 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An unexpected vestigial protein complex reveals the evolutionary origins of ans-triazine catabolic enzyme.
J. Biol. Chem., 293, 2018
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5UXG
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8RYS
 | | Human IL-1beta, unliganded | | Descriptor: | Interleukin-1 beta, SULFATE ION | | Authors: | Rondeau, J.-M, Lehmann, S. | | Deposit date: | 2024-02-09 | | Release date: | 2024-03-06 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches.
J.Med.Chem., 67, 2024
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7LMT
 | | Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a | | Descriptor: | Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide | | Authors: | Lei, M, Freitas, R.F, Dong, A, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-02-05 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
To Be Published
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6YRL
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6G5P
 | | Crystal structure of human SP100 in complex with bromodomain-focused fragment FM009493b 2,3-Dimethoxy-2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-amine | | Descriptor: | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Talon, R.P.H, Krojer, T, Tallant, C, Nunez-Alonso, G, Fairhead, M, Szykowska, A, Collins, P, Pearce, N.M, Ng, J, MacLean, E, Wright, N, Douangamath, A, Brandao-Neto, J, Burgess-Brown, N, Huber, K, Knapp, S, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | | Deposit date: | 2018-03-29 | | Release date: | 2018-04-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Identifying small molecule binding sites for epigenetic proteins at domain-domain interfaces
Biorxiv, 2018
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6C6G
 | | An unexpected vestigial protein complex reveals the evolutionary origins of an s-triazine catabolic enzyme. Inhibitor bound complex. | | Descriptor: | AtzG, Biuret hydrolase, CALCIUM ION | | Authors: | Peat, T.S, Esquirol, L, Wilding, M, Liu, J.W, French, N.G, Hartley, C.J, Hideki, O, Easton, C.J, Newman, J, Scott, C. | | Deposit date: | 2018-01-18 | | Release date: | 2018-03-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An unexpected vestigial protein complex reveals the evolutionary origins of ans-triazine catabolic enzyme.
J. Biol. Chem., 293, 2018
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8SNZ
 | | X-ray Crystal Structure of FMN-bound long-chain flavodoxin from Rhodopseudomonas palustris | | Descriptor: | FLAVIN MONONUCLEOTIDE, Flavodoxin | | Authors: | Ansari, A, Khan, S.A, Miller, A.F. | | Deposit date: | 2023-04-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structure, dynamics, and redox reactivity of an all-purpose flavodoxin.
J.Biol.Chem., 300, 2024
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5V34
 | | Ethylene forming enzyme in complex with manganese, malic acid and L-arginine | | Descriptor: | 2-oxoglutarate-dependent ethylene/succinate-forming enzyme, ARGININE, D-MALATE, ... | | Authors: | Fellner, M, Martinez, S, Hu, J, Hausinger, R.P. | | Deposit date: | 2017-03-06 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structures and Mechanisms of the Non-Heme Fe(II)- and 2-Oxoglutarate-Dependent Ethylene-Forming Enzyme: Substrate Binding Creates a Twist.
J. Am. Chem. Soc., 139, 2017
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6HJY
 | | X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) Delta8 truncation mutant in complex with nanobody 72 | | Descriptor: | Cys-loop ligand-gated ion channel, nanobody 72 | | Authors: | Spurny, R, Govaerts, C, Evans, G.L, Pardon, E, Steyaert, J, Ulens, C. | | Deposit date: | 2018-09-04 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | A lipid site shapes the agonist response of a pentameric ligand-gated ion channel.
Nat.Chem.Biol., 15, 2019
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6GAL
 | | Structure of fully reduced Hydrogenase (Hyd-1) variant E28Q collected at pH 10 | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, FE3-S4 CLUSTER, ... | | Authors: | Carr, S.B, Armstrong, F.A, Evans, R.M. | | Deposit date: | 2018-04-11 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanistic Exploitation of a Self-Repairing, Blocked Proton Transfer Pathway in an O2-Tolerant [NiFe]-Hydrogenase.
J. Am. Chem. Soc., 140, 2018
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5UXO
 | | Type II DAH7PS from Pseudomonas aeruginosa | | Descriptor: | ACETATE ION, CHLORIDE ION, COBALT (II) ION, ... | | Authors: | Sterritt, O.W, Jameson, G.B, Parker, E.J. | | Deposit date: | 2017-02-23 | | Release date: | 2018-02-28 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A Pseudoisostructural Type II DAH7PS Enzyme from Pseudomonas aeruginosa: Alternative Evolutionary Strategies to Control Shikimate Pathway Flux.
Biochemistry, 57, 2018
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8SM7
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5FLK
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