7OA9
 
 | | Crystal structure of Human Menin in complex with Fragment 21 | | Descriptor: | (~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Groves, M.R, Gao, K. | | Deposit date: | 2021-04-19 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.098 Å) | | Cite: | Crystal structure of Human Menin in complex with Fragment 21
To Be Published
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1I30
 | | E. Coli Enoyl Reductase +NAD+SB385826 | | Descriptor: | 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Seefeld, M.A, Miller, W.H, Payne, D.J, Janson, C.A, Qiu, X. | | Deposit date: | 2001-02-12 | | Release date: | 2002-02-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents.
Bioorg.Med.Chem.Lett., 11, 2001
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6KA1
 | | E.coli Malate dehydrogenase | | Descriptor: | Malate dehydrogenase | | Authors: | Wang, H, Wang, M, Sun, H. | | Deposit date: | 2019-06-19 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.543 Å) | | Cite: | MDH is a major silver target in E. coli
To Be Published
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6LOX
 | | Crystal Structure of human glutaminase with macrocyclic inhibitor | | Descriptor: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | | Authors: | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | | Deposit date: | 2020-01-07 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
J.Med.Chem., 64, 2021
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6ASV
 | | E. coli PRPP Synthetase | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, Ribose-phosphate pyrophosphokinase | | Authors: | French, J.B, Zhou, W. | | Deposit date: | 2017-08-25 | | Release date: | 2019-01-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal structure of E. coli PRPP synthetase.
BMC Struct. Biol., 19, 2019
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6YQP
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22 | | Descriptor: | (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6 ),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-17 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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6XOY
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8JT3
 | | Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with amino donor L-Arg | | Descriptor: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine, ACETATE ION, CrmG, ... | | Authors: | Su, K, Zhang, Y, Xu, J, Liu, J. | | Deposit date: | 2023-06-21 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Co-crystal structure provides insights on transaminase CrmG recognition amino donor L-Arg.
Biochem.Biophys.Res.Commun., 675, 2023
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6O12
 | | E. coli cysteine desulfurase SufS H123A | | Descriptor: | CHLORIDE ION, Cysteine desulfurase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Dunkle, J.A, Frantom, P.A. | | Deposit date: | 2019-02-17 | | Release date: | 2019-06-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Direct observation of intermediates in the SufS cysteine desulfurase reaction reveals functional roles of conserved active-site residues.
J.Biol.Chem., 294, 2019
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6NV7
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1 | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-04 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.132 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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6O13
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6BPP
 | | E. coli MsbA in complex with LPS and inhibitor G092 | | Descriptor: | (2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 3-HYDROXY-TETRADECANOIC ACID, ... | | Authors: | Ho, H, Koth, C.M, Payandeh, J. | | Deposit date: | 2017-11-24 | | Release date: | 2018-05-02 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Structural basis for dual-mode inhibition of the ABC transporter MsbA.
Nature, 557, 2018
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6IAI
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5LL7
 | | Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor. | | Descriptor: | (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Beta-lactamase | | Authors: | Vicario, M, Celenza, G, Bellio, P, Perilli, M.G, Tondi, D, Cendron, L. | | Deposit date: | 2016-07-26 | | Release date: | 2018-02-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance.
Chemmedchem, 13, 2018
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7RV1
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-8826 | | Descriptor: | (E)-3-(7-(2-((3-chloropyridin-4-yl)amino)-2-oxoethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-08-18 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystal structure of the BCL6 BTB domain in complex with OICR-8826
To Be Published
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5MRL
 | | Crystal structure of human monoamine oxidase B (MAO B) in complex with N(Furan2ylmethyl)Nmethylprop2yn1amine (F2MPA) | | Descriptor: | (~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-amine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Binda, C, De Deurwaerdere, P, Corne, R, Leone, C, Valeri, A, Valoti, M, Ramsay, R.R, Fall, Y, Marco-Contelles, J. | | Deposit date: | 2016-12-23 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Comparative Analysis of the Neurochemical Profile and MAO Inhibition Properties of N-(Furan-2-ylmethyl)-N-methylprop-2-yn-1-amine.
ACS Chem Neurosci, 8, 2017
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4MJR
 | | E. coli sliding clamp in complex with (S)-Carprofen | | Descriptor: | (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-09-04 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | DNA replication is the target for the antibacterial effects of nonsteroidal anti-inflammatory drugs.
Chem.Biol., 21, 2014
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4MJP
 | | E. coli sliding clamp in complex with (R)-Vedaprofen | | Descriptor: | (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-09-04 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | DNA replication is the target for the antibacterial effects of nonsteroidal anti-inflammatory drugs.
Chem.Biol., 21, 2014
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4MJQ
 | | E. coli sliding clamp in complex with Bromfenac | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Yin, Z, Oakley, A.J. | | Deposit date: | 2013-09-04 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | DNA replication is the target for the antibacterial effects of nonsteroidal anti-inflammatory drugs.
Chem.Biol., 21, 2014
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2OI7
 | | E. coli GlmU- Complex with UDP-GlcNAc, desulpho-CoA and GlcNAc-1-PO4 | | Descriptor: | 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose, Bifunctional protein glmU, COBALT (II) ION, ... | | Authors: | Olsen, L.R, Vetting, M.W, Roderick, S.L. | | Deposit date: | 2007-01-10 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Structure of the E. coli bifunctional GlmU acetyltransferase active site with substrates and products.
Protein Sci., 16, 2007
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7ZBB
 | | HaloTag with TRaQ-G-ctrl ligand | | Descriptor: | (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium, CHLORIDE ION, GLYCEROL, ... | | Authors: | Emmert, S, Rivera-Fuentes, P, Pojer, F, Lau, K. | | Deposit date: | 2022-03-23 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A locally activatable sensor for robust quantification of organellar glutathione.
Nat.Chem., 15, 2023
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2OI6
 | | E. coli GlmU- Complex with UDP-GlcNAc, CoA and GlcN-1-PO4 | | Descriptor: | 2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose, Bifunctional protein glmU, COBALT (II) ION, ... | | Authors: | Olsen, L.R, Vetting, M.W, Roderick, S.L. | | Deposit date: | 2007-01-10 | | Release date: | 2007-06-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of the E. coli bifunctional GlmU acetyltransferase active site with substrates and products.
Protein Sci., 16, 2007
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6SUO
 | | ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6) | | Descriptor: | (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2019-09-16 | | Release date: | 2019-10-30 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
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2PQX
 | | E. coli RNase 1 (in vivo folded) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Ribonuclease I | | Authors: | Messens, J, Loris, R, Wyns, L. | | Deposit date: | 2007-05-03 | | Release date: | 2007-09-18 | | Last modified: | 2017-10-18 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Crystal structure of E. coli ribonuclease 1
To be Published
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2PQY
 | | E. coli RNase 1 (in vitro refolded with DsbA only) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, Ribonuclease I | | Authors: | Messens, J, Loris, R. | | Deposit date: | 2007-05-03 | | Release date: | 2007-08-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The oxidase DsbA folds a protein with a nonconsecutive disulfide.
J.Biol.Chem., 282, 2007
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