3IJ9
 
 | | Directed 'in situ' Elongation as a Strategy to Characterize the Covalent Glycosyl-Enzyme Catalytic Intermediate of Human Pancreatic a-Amylase | | Descriptor: | (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Li, C, Zhang, R, Withers, S.G, Brayer, G.D. | | Deposit date: | 2009-08-04 | | Release date: | 2009-10-27 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Directed "in situ" inhibitor elongation as a strategy to structurally characterize the covalent glycosyl-enzyme intermediate of human pancreatic alpha-amylase
Biochemistry, 48, 2009
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6TGF
 | | Pantoea stewartii WceF is a glycan biofilm modifying enzyme with a bacteriophage tailspike-like parallel beta-helix fold | | Descriptor: | 1,2-ETHANEDIOL, Exopolysaccharide biosynthesis protein, TETRAETHYLENE GLYCOL | | Authors: | Irmscher, T, Roske, Y, Gayk, I, Heinemann, U, Barbirz, S. | | Deposit date: | 2019-11-15 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Pantoea stewartii WceF is a glycan biofilm-modifying enzyme with a bacteriophage tailspike-like fold.
J.Biol.Chem., 296, 2021
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5BT3
 | | Crystal structure of EP300 bromodomain in complex with SGC-CBP30 chemical probe | | Descriptor: | 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, Histone acetyltransferase p300, ISOPROPYL ALCOHOL | | Authors: | Tallant, C, Hay, D, Krojer, T, Nunez-Alonso, G, Picaud, S, Newman, J.A, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-06-02 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Crystal structure of EP300 bromodomain in complex with a 3,5-dimethylisoxazol ligand
To Be Published
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5SFD
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nc(nc1CCc2nn3c(n2)c(ncc3C)C)N4CCCCC4)C, micromolar IC50=0.03165 | | Descriptor: | (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(piperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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6EMF
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5SFT
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nc(nn2C)CCc4nn3c(cnc(c3n4)C)C, micromolar IC50=0.0029272 | | Descriptor: | (4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEI
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(n(nc1N2CCCC2)C)C=Cc3nn4c(n3)ccc(c4)Cl, micromolar IC50=0.130486 | | Descriptor: | (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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6KPA
 | | 277 K cryoEM structure of Sso-KARI in complex with Mg2+, NADH and CPD | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Ketol-acid reductoisomerase, MAGNESIUM ION, ... | | Authors: | Chen, C.Y, Chang, Y.C, Lin, B.L, Huang, C.H, Tsai, M.D. | | Deposit date: | 2019-08-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.75 Å) | | Cite: | Temperature-Resolved Cryo-EM Uncovers Structural Bases of Temperature-Dependent Enzyme Functions.
J.Am.Chem.Soc., 141, 2019
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6A8O
 | | Crystal structures of the serine protease domain of murine plasma kallikrein with peptide inhibitor mupain-1-16 | | Descriptor: | Plasma kallikrein, alpha-D-mannopyranose, peptide inhibitor,, ... | | Authors: | Xu, M, Jiang, L, Huang, M. | | Deposit date: | 2018-07-09 | | Release date: | 2019-07-10 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Crystal structure of plasma kallikrein reveals the unusual flexibility of the S1 pocket triggered by Glu217.
Febs Lett., 592, 2018
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5SHA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(c1nc(nn1c(c2)C)CCc3nc(nn3C)N4C[C@@H](C(F)F)CC4)C, micromolar IC50=0.048101 | | Descriptor: | (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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3IE9
 | | Structure of oxidized M98L mutant of amicyanin | | Descriptor: | ACETATE ION, Amicyanin, CHLORIDE ION, ... | | Authors: | Sukumar, N, Davidson, V.L. | | Deposit date: | 2009-07-22 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Defining the role of the axial ligand of the type 1 copper site in amicyanin by replacement of methionine with leucine.
Biochemistry, 48, 2009
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2A3I
 | | Structural and Biochemical Mechanisms for the Specificity of Hormone Binding and Coactivator Assembly by Mineralocorticoid Receptor | | Descriptor: | CORTICOSTERONE, Mineralocorticoid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Li, Y, Suino, K, Daugherty, J, Xu, H.E. | | Deposit date: | 2005-06-24 | | Release date: | 2005-07-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and biochemical mechanisms for the specificity of hormone binding and coactivator assembly by mineralocorticoid receptor
Mol.Cell, 19, 2005
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2A3P
 | | Structure of Desulfovibrio desulfuricans G20 tetraheme cytochrome with bound molybdate | | Descriptor: | COG3005: Nitrate/TMAO reductases, membrane-bound tetraheme cytochrome c subunit, HEME C, ... | | Authors: | Pattarkine, M.V, Lee, Y.-H, Tanner, J.J, Wall, J.D. | | Deposit date: | 2005-06-25 | | Release date: | 2006-04-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Desulfovibrio desulfuricans G20 Tetraheme Cytochrome Structure at 1.5A and Cytochrome Interaction with Metal Complexes
J.Mol.Biol., 358, 2006
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7EJH
 | | Crystal structure of KRED mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-hydroxyisoindoline-1,3-dione complex | | Descriptor: | 2-oxidanylisoindole-1,3-dione, 3-alpha-(Or 20-beta)-hydroxysteroid dehydrogenase, MAGNESIUM ION, ... | | Authors: | Cui, J, Huang, X, Wang, B, Zhao, H, Zhou, J. | | Deposit date: | 2021-04-02 | | Release date: | 2022-05-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.72883928 Å) | | Cite: | Photoinduced chemomimetic biocatalysis for enantioselective intermolecular radical conjugate addition
Nat Catal, 2022
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5WHI
 | | Crystal Structure of Bcl-2-related protein A1 | | Descriptor: | Bcl-2-related protein A1, CACODYLIC ACID | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2017-07-17 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Crystal Structures of Anti-apoptotic BFL-1 and Its Complex with a Covalent Stapled Peptide Inhibitor.
Structure, 26, 2018
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6TFX
 | | Structure in P21 form of the PBP/SBP MoaA in complex with mannopinic acid from A.tumefacien R10 | | Descriptor: | (2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid, 1,2-ETHANEDIOL, ABC transporter substrate-binding protein, ... | | Authors: | Morera, S, Vigouroux, A. | | Deposit date: | 2019-11-14 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Import pathways of the mannityl-opines into the bacterial pathogen Agrobacterium tumefaciens: structural, affinity and in vivo approaches.
Biochem.J., 477, 2020
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5CHM
 | | CRYSTAL STRUCTURE OF Fox-4 cephamycinase complexed with ceftazidime BATSI (LP06) | | Descriptor: | ACETATE ION, Beta-lactamase, PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE, ... | | Authors: | Malashkevich, V.N, Toro, R, Lefurgy, S, Almo, S.C. | | Deposit date: | 2015-07-10 | | Release date: | 2016-08-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of FOX-4 Cephamycinase in Complex with Transition-State Analog Inhibitors.
Biomolecules, 10, 2020
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5SIW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N2C=C(c1nc(nn1C2(C)O)CCc3nc(nn3C)N4CCCC4)C(F)(F)F, micromolar IC50=0.44215 | | Descriptor: | (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5WM8
 | | Structure of the 10R (+)-cis-BP-dG modified Rev1 ternary complex | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Rechkoblit, O, Kolbanovsky, A, Landes, H, Geacintov, N.E, Aggarwal, A.K. | | Deposit date: | 2017-07-28 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Mechanism of error-free replication across benzo[a]pyrene stereoisomers by Rev1 DNA polymerase.
Nat Commun, 8, 2017
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5C84
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | | Descriptor: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-25 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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253L
 | | LYSOZYME | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Kuroki, R, Shoichet, B, Weaver, L.H, Matthews, B.W. | | Deposit date: | 1997-11-10 | | Release date: | 1998-01-28 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A relationship between protein stability and protein function.
Proc.Natl.Acad.Sci.USA, 92, 1995
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4XYA
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine, Bromodomain-containing protein 4 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
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6EG3
 | | Crystal structure of human BRM in complex with compound 15 | | Descriptor: | 3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid, ETHANOL, Maltose/maltodextrin-binding periplasmic protein,Probable global transcription activator SNF2L2 | | Authors: | Zhu, X, Kulathila, R, Hu, T, Xie, X. | | Deposit date: | 2018-08-17 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.
J. Med. Chem., 61, 2018
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5SFI
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(nc(nc1CCc2nn3c(n2)c(ncc3C)C)N4[C@H](CCC4)C)C, micromolar IC50=0.028433 | | Descriptor: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SF6
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nn(c(n2)CCc4nn3c(nc(c3C)C)c(n4)NC(C)C)C, micromolar IC50=0.002775 | | Descriptor: | (8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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