4BNX
 
 | | Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 6-(4-(2-chloroanilino)- 1H-quinazolin-2-ylidene)cyclohexa-2, 4-dien-1-one at 2.3A resolution | | Descriptor: | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] REDUCTASE FABG, 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one | | Authors: | Cukier, C.D, Schnell, R, Lindqvist, Y, Schneider, G. | | Deposit date: | 2013-05-17 | | Release date: | 2013-09-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Acs Chem.Biol., 8, 2013
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3U9N
 | | X-ray crystal structure of compound 1 bound to human CHK1 kinase domain | | Descriptor: | 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2011-10-19 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of a Novel Series of CHK1 Kinase Inhibitors with Distinctive Hinge Binding Mode
ACS MED.CHEM.LETT., 2012
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5S9Z
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3VML
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1DIS
 | | DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEX WITH BRODIMOPRIM-4,6-DICARBOXYLATE | | Descriptor: | BRODIMOPRIM-4,6-DICARBOXYLATE, DIHYDROFOLATE REDUCTASE | | Authors: | Morgan, W.D, Birdsall, B, Polshakov, V.I, Sali, D, Kompis, I, Feeney, J. | | Deposit date: | 1995-08-01 | | Release date: | 1995-11-14 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a brodimoprim analogue in its complex with Lactobacillus casei dihydrofolate reductase.
Biochemistry, 34, 1995
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2MBR
 | | MURB WILD TYPE, COMPLEX WITH ENOLPYRUVYL-UDP-N-ACETYLGLUCOSAMINE | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, URIDINE DIPHOSPHO-N-ACETYLENOLPYRUVYLGLUCOSAMINE REDUCTASE, URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACID | | Authors: | Benson, T.E, Walsh, C.T, Hogle, J.M. | | Deposit date: | 1996-11-08 | | Release date: | 1997-04-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray crystal structures of the S229A mutant and wild-type MurB in the presence of the substrate enolpyruvyl-UDP-N-acetylglucosamine at 1.8-A resolution.
Biochemistry, 36, 1997
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1VDB
 | | NMR structure of FMBP-1 tandem repeat 1 in 30%(v/v) TFE solution | | Descriptor: | Fibroin-modulator-binding-protein-1 | | Authors: | Kawaguchi, K, Yamaki, T, Aizawa, T, Takiya, S, Demura, M, Nitta, K. | | Deposit date: | 2004-03-20 | | Release date: | 2005-03-29 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | NMR structure of FMBP-1 tandem repeat 1 in 30%(v/v) TFE solution
To be Published
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3RSR
 | | Crystal Structure of 5-NITP Inhibition of Yeast Ribonucleotide Reductase | | Descriptor: | 1-{2-DEOXY-5-O-[(R)-HYDROXY{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}PHOSPHORYL]-BETA-D-ERYTHRO-PENTOFURANOSYL}-5-NITRO -1H-INDOLE, MAGNESIUM ION, Ribonucleoside-diphosphate reductase large chain 1 | | Authors: | Wan, Q, Mohammed, F, Jha, S, Motea, E, Berdis, A, Dealwis, C.G. | | Deposit date: | 2011-05-02 | | Release date: | 2012-11-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Evaluating the therapeutic potential of a non-natural nucleotide that inhibits human ribonucleotide reductase.
Mol.Cancer Ther., 11, 2012
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2A91
 | | Crystal structure of ErbB2 domains 1-3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Receptor tyrosine-protein kinase erbB-2 | | Authors: | Garrett, T.P.J, McKern, N.M, Lou, M, Elleman, T.C, Adams, T.E, Lovrecz, G.O, Kofler, M, Jorissen, R.N, Nice, E.C, Burgess, A.W. | | Deposit date: | 2005-07-11 | | Release date: | 2005-07-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Crystal Structure of a Truncated ErbB2 Ectodomain Reveals an Active Conformation, Poised to Interact with Other ErbB Receptors
Mol.Cell, 11, 2003
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1VLJ
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2CY5
 | | Crystal structure of phosphotyrosine binding (PTB) domain of epidermal growth factor receptor pathway substrate-8 (EPS8) related protein 1 from Mus musculus (form-2 crystal) | | Descriptor: | CALCIUM ION, epidermal growth factor receptor pathway substrate 8-like protein 1 | | Authors: | Mizohata, E, Hamana, H, Morita, S, Kinoshita, Y, Nagano, K, Uda, H, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-07-04 | | Release date: | 2006-01-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of phosphotyrosine binding (PTB) domain of epidermal growth factor receptor pathway substrate-8 (EPS8) related protein 1 from Mus musculus (form-2 crystal)
To be Published
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2EV9
 | | Crystal Structure of Shikimate 5-Dehydrogenase (AroE) from Thermus Thermophilus HB8 in complex with NADP(H) and shikimate | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | | Authors: | Bagautdinov, B, Kunishima, N, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-10-31 | | Release date: | 2006-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structures of Shikimate Dehydrogenase AroE from Thermus thermophilus HB8 and its Cofactor and Substrate Complexes: Insights into the Enzymatic Mechanism
J.Mol.Biol., 373, 2007
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1T24
 | | Plasmodium falciparum lactate dehydrogenase complexed with NAD+ and 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid | | Descriptor: | 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID, GLYCEROL, L-lactate dehydrogenase, ... | | Authors: | Cameron, A, Read, J, Tranter, R, Winter, V.J, Sessions, R.B, Brady, R.L, Vivas, L, Easton, A, Kendrick, H, Croft, S.L, Barros, D, Lavandera, J.L, Martin, J.J, Risco, F, Garcia-Ochoa, S, Gamo, F.J, Sanz, L, Leon, L, Ruiz, J.R, Gabarro, R, Mallo, A, De Las Heras, F.G. | | Deposit date: | 2004-04-20 | | Release date: | 2004-05-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification and Activity of a Series of Azole-based Compounds with Lactate Dehydrogenase-directed Anti-malarial Activity.
J.Biol.Chem., 279, 2004
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1ERX
 | | CRYSTAL STRUCTURE OF NITROPHORIN 4 COMPLEXED WITH NO | | Descriptor: | 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX, CITRIC ACID, NITRIC OXIDE, ... | | Authors: | Weichsel, A, Andersen, J.F, Roberts, S.A, Montfort, W.R. | | Deposit date: | 2000-04-06 | | Release date: | 2000-05-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Nitric oxide binding to nitrophorin 4 induces complete distal pocket burial.
Nat.Struct.Biol., 7, 2000
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4G2L
 | | Human PDE9 in complex with selective compound | | Descriptor: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2012-07-12 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors.
J.Med.Chem., 55, 2012
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1B16
 | | ALCOHOL DEHYDROGENASE FROM DROSOPHILA LEBANONENSIS TERNARY COMPLEX WITH NAD-3-PENTANONE | | Descriptor: | NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT, PROTEIN (ALCOHOL DEHYDROGENASE) | | Authors: | Benach, J, Atrian, S, Gonzalez-Duarte, R, Ladenstein, R. | | Deposit date: | 1998-11-25 | | Release date: | 1999-11-29 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The catalytic reaction and inhibition mechanism of Drosophila alcohol dehydrogenase: observation of an enzyme-bound NAD-ketone adduct at 1.4 A resolution by X-ray crystallography.
J.Mol.Biol., 289, 1999
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1WMA
 | | Crystal structure of human CBR1 in complex with Hydroxy-PP | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, ... | | Authors: | Rauh, D, Bateman, R, Shokat, K.M. | | Deposit date: | 2004-07-06 | | Release date: | 2005-04-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | An unbiased cell morphology-based screen for new, biologically active small molecules
Plos Biol., 3, 2005
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1ARX
 | | CRYSTAL STRUCTURES OF CYANIDE-AND TRIIODIDE-BOUND FORMS OF ARTHROMYCES RAMOSUS PEROXIDASE AT DIFFERENT PH VALUES. PERTURBATIONS OF ACTIVE SITE RESIDUES AND THEIR IMPLICATION IN ENZYME CATALYSIS | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | | Authors: | Fukuyama, K, Kunishima, N, Amada, F. | | Deposit date: | 1995-04-25 | | Release date: | 1996-01-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of cyanide- and triiodide-bound forms of Arthromyces ramosus peroxidase at different pH values. Perturbations of active site residues and their implication in enzyme catalysis.
J.Biol.Chem., 270, 1995
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1ARY
 | | CRYSTAL STRUCTURES OF CYANIDE-AND TRIIODIDE-BOUND FORMS OF ARTHROMYCES RAMOSUS PEROXIDASE AT DIFFERENT PH VALUES. PERTURBATIONS OF ACTIVE SITE RESIDUES AND THEIR IMPLICATION IN ENZYME CATALYSIS | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | | Authors: | Fukuyama, K, Kunishima, N, Amada, F. | | Deposit date: | 1995-04-25 | | Release date: | 1996-01-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of cyanide- and triiodide-bound forms of Arthromyces ramosus peroxidase at different pH values. Perturbations of active site residues and their implication in enzyme catalysis.
J.Biol.Chem., 270, 1995
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2Y6F
 | | Isopenicillin N synthase with AC-D-S-methyl-3R-methylcysteine | | Descriptor: | (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID, FE (III) ION, ISOPENICILLIN N SYNTHASE, ... | | Authors: | Rutledge, P.J, Clifton, I.J, Ge, W. | | Deposit date: | 2011-01-21 | | Release date: | 2011-08-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Isopenicillin N Synthase Binds Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Thia-Allo-Isoleucine Through Both Sulfur Atoms.
Chembiochem, 12, 2011
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5T6N
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3FRJ
 | | Crystal Structure of 11b-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Piperidyl Benzamide Inhibitor | | Descriptor: | Corticosteroid 11-beta-Dehydrogenase, Isozyme 1, N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide, ... | | Authors: | Wang, Z, Sudom, A, Walker, N.P. | | Deposit date: | 2009-01-08 | | Release date: | 2009-06-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and optimization of piperidyl benzamide derivatives as a novel class of 11beta-HSD1 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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4HP0
 | | Crystal Structure of Hen Egg White Lysozyme in complex with GN3-M | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-1-DEOXYNOJIRIMYCIN, Lysozyme C | | Authors: | Umemoto, N, Numata, T, Ohnuma, T, Fukamizo, T. | | Deposit date: | 2012-10-23 | | Release date: | 2013-01-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | A novel transition-state analogue for lysozyme, 4-O-beta-tri-N-acetylchitotriosyl moranoline, provided evidence supporting the covalent glycosyl-enzyme intermediate.
J.Biol.Chem., 288, 2013
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4HPI
 | | Crystal Structure of Hen Egg White Lysozyme complex with GN2-M | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-1-DEOXYNOJIRIMYCIN, Lysozyme C | | Authors: | Umemoto, N, Numata, T, Ohnuma, T, Fukamizo, T. | | Deposit date: | 2012-10-23 | | Release date: | 2013-01-16 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | A novel transition-state analogue for lysozyme, 4-O-beta-tri-N-acetylchitotriosyl moranoline, provided evidence supporting the covalent glycosyl-enzyme intermediate.
J.Biol.Chem., 288, 2013
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3OMN
 | | Catalytic core subunits (I and II) of cytochrome C oxidase from Rhodobacter sphaeroides with D132A mutation in the reduced state | | Descriptor: | (2S,3R)-heptane-1,2,3-triol, CADMIUM ION, CALCIUM ION, ... | | Authors: | Liu, J, Qin, L, Ferguson-Miller, S. | | Deposit date: | 2010-08-27 | | Release date: | 2011-02-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystallographic and online spectral evidence for role of conformational change and conserved water in cytochrome oxidase proton pump.
Proc.Natl.Acad.Sci.USA, 108, 2011
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