5VFD
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![BU of 5vfd by Molmil](/molmil-images/mine/5vfd) | Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii | Descriptor: | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide, Beta-lactamase, ... | Authors: | Olivier, N.B, Lahiri, S. | Deposit date: | 2017-04-07 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii. Nat Microbiol, 2, 2017
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5W19
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![BU of 5w19 by Molmil](/molmil-images/mine/5w19) | Tryptophan indole-lyase complex with oxindolyl-L-alanine | Descriptor: | 1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide, POTASSIUM ION, Tryptophanase | Authors: | Phillips, R.S, Wood, Z.A. | Deposit date: | 2017-06-02 | Release date: | 2018-06-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The crystal structure of Proteus vulgaris tryptophan indole-lyase complexed with oxindolyl-L-alanine: implications for the reaction mechanism. Acta Crystallogr D Struct Biol, 74, 2018
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3UXL
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5VOH
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![BU of 5voh by Molmil](/molmil-images/mine/5voh) | Crystal structure of engineered water-forming NADPH oxidase (TPNOX) bound to NADPH. The G159A, D177A, A178R, M179S, P184R mutant of LbNOX. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Cracan, V, Grabarek, Z. | Deposit date: | 2017-05-02 | Release date: | 2017-08-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | A genetically encoded tool for manipulation of NADP(+)/NADPH in living cells. Nat. Chem. Biol., 13, 2017
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4FNH
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![BU of 4fnh by Molmil](/molmil-images/mine/4fnh) | Crystal structure of IsdI-W66Y in complex with heme | Descriptor: | Heme-degrading monooxygenase isdI, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ukpabi, G.N, Murphy, M.E.P. | Deposit date: | 2012-06-19 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inactivation of the heme degrading enzyme IsdI by an active site substitution that diminishes heme ruffling. J.Biol.Chem., 287, 2012
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4WBC
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![BU of 4wbc by Molmil](/molmil-images/mine/4wbc) | 2.13 A STRUCTURE OF A KUNITZ-TYPE WINGED BEAN CHYMOTRYPSIN INHIBITOR PROTEIN | Descriptor: | PROTEIN (CHYMOTRYPSIN INHIBITOR), SULFATE ION | Authors: | Ravichandran, S, Sen, U, Chakrabarti, C, Dattagupta, J.K. | Deposit date: | 1999-03-04 | Release date: | 1999-03-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.138 Å) | Cite: | Cryocrystallography of a Kunitz-type serine protease inhibitor: the 90 K structure of winged bean chymotrypsin inhibitor (WCI) at 2.13 A resolution. Acta Crystallogr.,Sect.D, 55, 1999
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2DKH
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![BU of 2dkh by Molmil](/molmil-images/mine/2dkh) | Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni, in complex with the substrate | Descriptor: | 3-HYDROXYBENZOIC ACID, 3-hydroxybenzoate hydroxylase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Hiromoto, T, Fujiwara, S, Hosokawa, K, Yamaguchi, H. | Deposit date: | 2006-04-11 | Release date: | 2006-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of 3-hydroxybenzoate hydroxylase from Comamonas testosteroni has a large tunnel for substrate and oxygen access to the active site J.Mol.Biol., 364, 2006
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2BD8
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![BU of 2bd8 by Molmil](/molmil-images/mine/2bd8) | Porcine pancreatic elastase complexed with beta-casomorphin-7 and Arg-Phe at pH 5.0 (50 min soak) and immersed in pH 9 buffer for 30 seconds | Descriptor: | ARGININE, CALCIUM ION, Elastase-1, ... | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | Deposit date: | 2005-10-20 | Release date: | 2006-05-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural analyses on intermediates in serine protease catalysis J.Biol.Chem., 281, 2006
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2BD5
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![BU of 2bd5 by Molmil](/molmil-images/mine/2bd5) | Porcine pancreatic elastase complexed with beta-casomorphin-7 and Lys-Ser at pH 5 and immersed in pH 9 buffer for 30 seconds | Descriptor: | CALCIUM ION, Elastase-1, LYSINE, ... | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | Deposit date: | 2005-10-20 | Release date: | 2006-05-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural analyses on intermediates in serine protease catalysis J.Biol.Chem., 281, 2006
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2CLE
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![BU of 2cle by Molmil](/molmil-images/mine/2cle) | Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2- amino-1-ethylphosphate (F6) - lowF6 complex | Descriptor: | 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Ngo, H, Harris, R, Kimmich, N, Casino, P, Niks, D, Blumenstein, L, Barends, T.R, Kulik, V, Weyand, M, Schlichting, I, Dunn, M.F. | Deposit date: | 2006-04-27 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis and Characterization of Allosteric Probes of Substrate Channeling in the Tryptophan Synthase Bienzyme Complex. Biochemistry, 46, 2007
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2CLK
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![BU of 2clk by Molmil](/molmil-images/mine/2clk) | Tryptophan Synthase in complex with D-glyceraldehyde 3-phosphate (G3P) | Descriptor: | GLYCERALDEHYDE-3-PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Ngo, H, Harris, R, Kimmich, N, Casino, P, Niks, D, Blumenstein, L, Barends, T.R, Kulik, V, Weyand, M, Schlichting, I, Dunn, M.F. | Deposit date: | 2006-04-27 | Release date: | 2007-06-12 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis and Characterization of Allosteric Probes of Substrate Channeling in the Tryptophan Synthase Bienzyme Complex. Biochemistry, 46, 2007
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2BZ9
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![BU of 2bz9 by Molmil](/molmil-images/mine/2bz9) | |
2CI0
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![BU of 2ci0 by Molmil](/molmil-images/mine/2ci0) | High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors | Descriptor: | (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R. | Deposit date: | 2006-03-16 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography Antimicrob.Agents Chemother., 51, 2007
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2BD9
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2BD4
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![BU of 2bd4 by Molmil](/molmil-images/mine/2bd4) | Porcine pancreatic elastase complexed with beta-casomorphin-7 and Lys-Ser at pH 5.0 | Descriptor: | CALCIUM ION, Elastase-1, LYSINE, ... | Authors: | Liu, B, Schofield, C.J, Wilmouth, R.C. | Deposit date: | 2005-10-20 | Release date: | 2006-05-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural analyses on intermediates in serine protease catalysis J.Biol.Chem., 281, 2006
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2CLO
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![BU of 2clo by Molmil](/molmil-images/mine/2clo) | Tryptophan Synthase (external aldimine state) in complex with (naphthalene-2'-sulfonyl)-2-amino-1-ethylphosphate (F19) | Descriptor: | 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE ALPHA CHAIN, ... | Authors: | Ngo, H, Kimmich, N, Harris, R, Niks, D, Blumenstein, L, Kulik, V, Barends, T.R, Schlichting, I, Dunn, M.F. | Deposit date: | 2006-04-28 | Release date: | 2007-06-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction by Alpha-Site Ligands. Biochemistry, 46, 2007
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2CLM
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![BU of 2clm by Molmil](/molmil-images/mine/2clm) | Tryptophan Synthase (external aldimine state) in complex with N-(4'- trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) | Descriptor: | 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE ALPHA CHAIN, ... | Authors: | Ngo, H, Kimmich, N, Harris, R, Niks, D, Blumenstein, L, Kulik, V, Barends, T.R, Schlichting, I, Dunn, M.F. | Deposit date: | 2006-04-28 | Release date: | 2007-06-12 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction by Alpha-Site Ligands. Biochemistry, 46, 2007
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2CA2
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![BU of 2ca2 by Molmil](/molmil-images/mine/2ca2) | CRYSTALLOGRAPHIC STUDIES OF INHIBITOR BINDING SITES IN HUMAN CARBONIC ANHYDRASE II. A PENTACOORDINATED BINDING OF THE SCN-ION TO THE ZINC AT HIGH P*H | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, THIOCYANATE ION, ... | Authors: | Eriksson, A.E, Kylsten, P.M, Jones, T.A, Liljas, A. | Deposit date: | 1989-02-06 | Release date: | 1990-01-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic studies of inhibitor binding sites in human carbonic anhydrase II: a pentacoordinated binding of the SCN- ion to the zinc at high pH. Proteins, 4, 1988
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2AJD
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![BU of 2ajd by Molmil](/molmil-images/mine/2ajd) | Porcine dipeptidyl peptidase IV (CD26) in complex with L-Pro-boro-L-Pro (boroPro) | Descriptor: | (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | Deposit date: | 2005-08-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV. J.Mol.Biol., 355, 2006
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2AJ8
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![BU of 2aj8 by Molmil](/molmil-images/mine/2aj8) | Porcine dipeptidyl peptidase IV (CD26) in complex with 7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione (BDPX) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE, ... | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | Deposit date: | 2005-08-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV. J.Mol.Biol., 355, 2006
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2CIB
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![BU of 2cib by Molmil](/molmil-images/mine/2cib) | High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors | Descriptor: | (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R. | Deposit date: | 2006-03-17 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography Antimicrob.Agents Chemother., 51, 2007
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2EAU
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![BU of 2eau by Molmil](/molmil-images/mine/2eau) | Crystal structure of the SR CA2+-ATPASE with bound CPA in the presence of curcumin | Descriptor: | (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE, PHOSPHATIDYLETHANOLAMINE, Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 | Authors: | Takahashi, M, Kondou, Y, Toyoshima, C. | Deposit date: | 2007-02-02 | Release date: | 2007-03-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Interdomain communication in calcium pump as revealed in the crystal structures with transmembrane inhibitors Proc.Natl.Acad.Sci.Usa, 104, 2007
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2EAR
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![BU of 2ear by Molmil](/molmil-images/mine/2ear) | P21 crystal of the SR CA2+-ATPase with bound TG | Descriptor: | OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, ... | Authors: | Takahashi, M, Kondou, Y, Toyoshima, C. | Deposit date: | 2007-02-02 | Release date: | 2007-03-27 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Interdomain communication in calcium pump as revealed in the crystal structures with transmembrane inhibitors Proc.Natl.Acad.Sci.Usa, 104, 2007
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2ALJ
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2CLF
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![BU of 2clf by Molmil](/molmil-images/mine/2clf) | Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2- amino-1-ethylphosphate (F6) - highF6 complex | Descriptor: | 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Ngo, H, Harris, R, Kimmich, N, Casino, P, Niks, D, Blumenstein, L, Barends, T.R, Kulik, V, Weyand, M, Schlichting, I, Dunn, M.F. | Deposit date: | 2006-04-27 | Release date: | 2007-06-26 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Synthesis and Characterization of Allosteric Probes of Substrate Channeling in the Tryptophan Synthase Bienzyme Complex. Biochemistry, 46, 2007
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