6TDY
 
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9D1O
 | | Lucilia cuprina alpha esterase 7 directed evolution round 4 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Frkic, R.L, Fraser, N, Mabbitt, P.D, Jackson, C.J. | | Deposit date: | 2024-08-07 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Lucilia cuprina alpha esterase 7 directed evolution round 4
To Be Published
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9D1N
 | | Lucilia cuprina alpha esterase 7 directed evolution round 3 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Frkic, R.L, Fraser, N, Mabbitt, P.D, Jackson, C.J. | | Deposit date: | 2024-08-07 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Lucilia cuprina alpha esterase 7 directed evolution round 3
To Be Published
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6DFR
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8R32
 | | Crystal structure of the GluK2 ligand-binding domain in complex with L-glutamate and BPAM344 at 1.60 A resolution | | Descriptor: | 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, GLUTAMIC ACID, ... | | Authors: | Bay, Y, Jeppesen, M.E, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2023-11-08 | | Release date: | 2024-09-18 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The positive allosteric modulator BPAM344 and L-glutamate introduce an active-like structure of the ligand-binding domain of GluK2.
Febs Lett., 598, 2024
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9GXH
 | | Nanobody bound to TBA G-quadruplex | | Descriptor: | 1,2-ETHANEDIOL, Nanobody, POTASSIUM ION, ... | | Authors: | Hadzi, S, Pevec, M. | | Deposit date: | 2024-09-30 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis of G-quadruplex recognition by a camelid antibody fragment.
Nucleic Acids Res., 53, 2025
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6Q78
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9DH0
 | | The Cryo-EM structure of recombinantly expressed hUGDH in complex with UDP-4-keto-xylose | | Descriptor: | (2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name), UDP-glucose 6-dehydrogenase | | Authors: | Kadirvelraj, R, Walsh Jr, R.M, Wood, Z.W. | | Deposit date: | 2024-09-03 | | Release date: | 2025-03-05 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.38 Å) | | Cite: | Cryo-EM Structure of Recombinantly Expressed hUGDH Unveils a Hidden, Alternative Allosteric Inhibitor.
Biochemistry, 64, 2025
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6DVN
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6QHO
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8Z11
 | | Cryo-EM structure of haptophyte photosystem I | | Descriptor: | (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol, (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | He, F.Y, Zhao, L.S, Li, K, Zhang, Y.Z, Liu, L.N. | | Deposit date: | 2024-04-10 | | Release date: | 2025-01-22 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structural insights into the assembly and energy transfer of haptophyte photosystem I-light-harvesting supercomplex.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8AGP
 | | Halogenated product of limonene epoxide turnover by epoxide hydrolase from metagenomic source ch65 | | Descriptor: | (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol, 1,2-ETHANEDIOL, Alpha/beta epoxide hydrolase, ... | | Authors: | Isupov, M.N, De Rose, S.A, Mitchell, D, Littlechild, J.A. | | Deposit date: | 2022-07-20 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Complexes of epoxide hydrolase from metagenomic source ch65
To Be Published
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6ECP
 | | The human methylenetetrahydrofolate dehydrogenase/cyclohydrolase (FolD) complexed with NADP and inhibitor LY249543 | | Descriptor: | Methylenetetrahydrofolate dehydrogenase cyclohydrolase, N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Bueno, R.V, Dawson, A, Hunter, W.N. | | Deposit date: | 2018-08-08 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase-ligand complexes following further refinement.
Acta Crystallogr F Struct Biol Commun, 75, 2019
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1LRT
 | | CRYSTAL STRUCTURE OF TERNARY COMPLEX OF TRITRICHOMONAS FOETUS INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE: STRUCTURAL CHARACTERIZATION OF NAD+ SITE IN MICROBIAL ENZYME | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE, INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE, ... | | Authors: | Gan, L, Petsko, G.A, Hedstrom, L. | | Deposit date: | 2002-05-15 | | Release date: | 2003-07-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of a ternary complex of Tritrichomonas foetus inosine
5'-monophosphate dehydrogenase: NAD+ orients the active site loop for catalysis
Biochemistry, 41, 2003
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6JWL
 | | Crystal structure of EGFR 696-1022 L858R in complex with AZD9291 | | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Yun, C.H, Zhu, S.J, Yan, X.E. | | Deposit date: | 2019-04-21 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.551 Å) | | Cite: | Structural Basis of AZD9291 Selectivity for EGFR T790M.
J.Med.Chem., 63, 2020
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6QFT
 | | Structure of the mitogen activated kinase kinase 7 in complex with pyrazolopyrimidin 1b | | Descriptor: | 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wolle, P, Mueller, M.P, Rauh, D. | | Deposit date: | 2019-01-10 | | Release date: | 2019-05-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Characterization of Covalent Pyrazolopyrimidine-MKK7 Complexes and a Report on a Unique DFG-in/Leu-in Conformation of Mitogen-Activated Protein Kinase Kinase 7 (MKK7).
J.Med.Chem., 62, 2019
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7QXK
 | | As isolated MSOX movie series dataset 1 (0.4 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, GLYCEROL, ... | | Authors: | Rose, S.L, Baba, S, Okumura, H, Antonyuk, S.V, Sasaki, D, Tosha, T, Kumasaka, T, Eady, R.R, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2022-01-26 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5KDT
 | | Structure of the human GluN1/GluN2A LBD in complex with GNE0723 | | Descriptor: | (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Wallweber, H.J.A, Lupardus, P.J. | | Deposit date: | 2016-06-08 | | Release date: | 2016-07-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
J. Med. Chem., 59, 2016
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9GJX
 | | Bacillus licheniformis nitroreductase | | Descriptor: | 1,2-ETHANEDIOL, 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Crennell, S.J, Danson, M.J, Emptage, C. | | Deposit date: | 2024-08-23 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of Bacillus licheniformis nitroreductase and analysis of prodrug specificity
To Be Published
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4ZF3
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8WFM
 | | Crystal structure of Omicron BA.1 in complex with a neutralizing antibody scFv T11 | | Descriptor: | Spike protein S1, T11 scFv | | Authors: | Terekhov, S.S, Mokrushina, Y.A, Zhang, M, Zhang, N, Gabibov, A, Guo, Y. | | Deposit date: | 2023-09-19 | | Release date: | 2024-09-25 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Crystal structure of Omicron BA.1 in complex with a neutralizing antibody scFv T11
To Be Published
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1LXC
 | | Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Acrylamide Inhibitor | | Descriptor: | 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Miller, W.H, Seefeld, M.A, Newlander, K.A, Uzinskas, I.N, Burgess, W.J, Heerding, D.A, Yuan, C.C.K, Head, M.S, Payne, D.J, Rittenhouse, S.F, Moore, T.D, Pearson, S.C, Dewolf, V, Berry, W.E, Keller, P.M, Polizzi, B.J, Qiu, X, Janson, C.A, Huffman, W.F. | | Deposit date: | 2002-06-05 | | Release date: | 2002-09-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI).
J.Med.Chem., 45, 2002
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8DT5
 | | X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B) | | Descriptor: | 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium, Acetylcholinesterase, DIETHYL PHOSPHONATE, ... | | Authors: | Kovalevsky, A.Y, Gerlits, O, Radic, Z. | | Deposit date: | 2022-07-25 | | Release date: | 2022-11-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.
Structure, 30, 2022
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6A0I
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6HIB
 | | The ATAD2 bromodomain in complex with compound 14 | | Descriptor: | 1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2018-08-29 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.029 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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