1DJB
 
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1DOK
 | | MONOCYTE CHEMOATTRACTANT PROTEIN 1, P-FORM | | Descriptor: | MONOCYTE CHEMOATTRACTANT PROTEIN 1, SULFATE ION | | Authors: | Lubkowski, J, Bujacz, G, Boque, L, Wlodawer, A, Domaille, P.J, Handel, T.M. | | Deposit date: | 1996-11-27 | | Release date: | 1997-03-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The structure of MCP-1 in two crystal forms provides a rare example of variable quaternary interactions.
Nat.Struct.Biol., 4, 1997
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1DQK
 | | CRYSTAL STRUCTURE OF SUPEROXIDE REDUCTASE IN THE REDUCED STATE AT 2.0 ANGSTROMS RESOLUTION | | Descriptor: | FE (II) ION, SUPEROXIDE REDUCTASE | | Authors: | Yeh, A.P, Hu, Y, Jenney Jr, F.E, Adams, M.W.W, Rees, D.C. | | Deposit date: | 2000-01-04 | | Release date: | 2000-05-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of the superoxide reductase from Pyrococcus furiosus in the oxidized and reduced states.
Biochemistry, 39, 2000
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1BE0
 | | HALOALKANE DEHALOGENASE AT PH 5.0 CONTAINING ACETIC ACID | | Descriptor: | ACETATE ION, ACETIC ACID, HALOALKANE DEHALOGENASE | | Authors: | Ridder, I.S, Vos, G.J, Rozeboom, H.J, Kalk, K.H, Dijkstra, B.W. | | Deposit date: | 1998-05-18 | | Release date: | 1998-11-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Kinetic analysis and X-ray structure of haloalkane dehalogenase with a modified halide-binding site.
Biochemistry, 37, 1998
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1E0P
 | | L intermediate of bacteriorhodopsin | | Descriptor: | BACTERIORHODOPSIN, GROUND STATE, RETINAL | | Authors: | Royant, A, Edman, K, Ursby, T, Pebay-Peyroula, E, Landau, E.M, Neutze, R. | | Deposit date: | 2000-04-04 | | Release date: | 2000-08-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Helix Deformation is Coupled to Vectorial Proton Transport in Bacteriorhodopsin'S Photocycle
Nature, 406, 2000
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1DQI
 | | CRYSTAL STRUCTURE OF SUPEROXIDE REDUCTASE FROM P. FURIOSUS IN THE OXIDIZED STATE AT 1.7 ANGSTROMS RESOLUTION | | Descriptor: | FE (III) ION, SUPEROXIDE REDUCTASE | | Authors: | Yeh, A.P, Hu, Y, Jenney Jr, F.E, Adams, M.W.W, Rees, D.C. | | Deposit date: | 2000-01-04 | | Release date: | 2000-05-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of the superoxide reductase from Pyrococcus furiosus in the oxidized and reduced states.
Biochemistry, 39, 2000
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1DV6
 | | PHOTOSYNTHETIC REACTION CENTER FROM RHODOBACTER SPHAEROIDES IN THE CHARGE-NEUTRAL DQAQB STATE WITH THE PROTON TRANSFER INHIBITOR ZN2+ | | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CHLORIDE ION, ... | | Authors: | Axelrod, H.L, Abresch, E.C, Paddock, M.L, Okamura, M.Y, Feher, G. | | Deposit date: | 2000-01-19 | | Release date: | 2000-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Determination of the binding sites of the proton transfer inhibitors Cd2+ and Zn2+ in bacterial reaction centers.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1DS8
 | | PHOTOSYNTHETIC REACTION CENTER FROM RHODOBACTER SPHAEROIDES IN THE CHARGE-NEUTRAL DQAQB STATE WITH THE PROTON TRANSFER INHIBITOR CD2+ | | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CADMIUM ION, ... | | Authors: | Axelrod, H.L, Abresch, E.C, Paddock, M.L, Okamura, M.Y, Feher, G. | | Deposit date: | 2000-01-07 | | Release date: | 2000-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Determination of the binding sites of the proton transfer inhibitors Cd2+ and Zn2+ in bacterial reaction centers.
Proc.Natl.Acad.Sci.USA, 97, 2000
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1DTN
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1DJA
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1CIJ
 | | HALOALKANE DEHALOGENASE SOAKED WITH HIGH CONCENTRATION OF BROMIDE | | Descriptor: | BROMIDE ION, PROTEIN (HALOALKANE DEHALOGENASE) | | Authors: | Ridder, I.S, Rozeboom, H.J, Kalk, K.H, Dijkstra, B.W. | | Deposit date: | 1999-03-31 | | Release date: | 1999-09-29 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystallographic and kinetic evidence of a collision complex formed during halide import in haloalkane dehalogenase.
Biochemistry, 38, 1999
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1D7M
 | | COILED-COIL DIMERIZATION DOMAIN FROM CORTEXILLIN I | | Descriptor: | CORTEXILLIN I | | Authors: | Burkhard, P, Kammerer, R.A, Steinmetz, M.O, Bourenkov, G.P, Aebi, U. | | Deposit date: | 1999-10-19 | | Release date: | 2000-03-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The coiled-coil trigger site of the rod domain of cortexillin I unveils a distinct network of interhelical and intrahelical salt bridges.
Structure Fold.Des., 8, 2000
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1DZN
 | | Asp170Ser mutant of vanillyl-alcohol oxidase | | Descriptor: | 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol, FLAVIN-ADENINE DINUCLEOTIDE, VANILLYL-ALCOHOL OXIDASE | | Authors: | Van Den heuvel, R.H.H, Fraaije, M.W, Van Berkel, W.J.H, Mattevi, A. | | Deposit date: | 2000-03-05 | | Release date: | 2000-03-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Asp170 is Crucial for the Redox Properties of Vanillyl-Alcohol Oxidase
J.Biol.Chem., 275, 2000
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1E2P
 | | Thymidine kinase, DHBT | | Descriptor: | 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE, SULFATE ION, THYMIDINE KINASE | | Authors: | Schulz, G.E, Kessler, U. | | Deposit date: | 2000-05-23 | | Release date: | 2001-04-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Effect of Substrate Binding on the Conformation and Structural Stability of Herpes Simplex Virus Type 1 Thymidine Kinase
Protein Sci., 10, 2001
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1E2N
 | | HPT + HMTT | | Descriptor: | 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE, SULFATE ION, THYMIDINE KINASE | | Authors: | Vogt, J, Scapozza, L, Schulz, G.E. | | Deposit date: | 2000-05-23 | | Release date: | 2001-03-31 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Effect of Substrate Binding on the Conformation and Structural Stability of Herpes Simplex Virus Type 1 Thymidine Kinase
Protein Sci., 10, 2001
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1EQG
 | | THE 2.6 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH IBUPROFEN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, IBUPROFEN, PROSTAGLANDIN H2 SYNTHASE-1, ... | | Authors: | Loll, P.J, Selinsky, B.S, Gupta, K, Sharkey, C.T. | | Deposit date: | 2000-04-04 | | Release date: | 2001-04-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural analysis of NSAID binding by prostaglandin H2 synthase: time-dependent and time-independent inhibitors elicit identical enzyme conformations.
Biochemistry, 40, 2001
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1ELZ
 | | E. COLI ALKALINE PHOSPHATASE MUTANT (S102G) | | Descriptor: | ALKALINE PHOSPHATASE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Stec, B, Hehir, M, Brennan, C, Nolte, M, Kantrowitz, E.R. | | Deposit date: | 1998-02-10 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Kinetic and X-ray structural studies of three mutant E. coli alkaline phosphatases: insights into the catalytic mechanism without the nucleophile Ser102.
J.Mol.Biol., 277, 1998
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1EGZ
 | | CELLULASE CEL5 FROM ERWINIA CHRYSANTHEMI, A FAMILY GH 5-2 ENZYME | | Descriptor: | CALCIUM ION, ENDOGLUCANASE Z | | Authors: | Czjzek, M, El Hassouni, M, Py, B, Barras, F. | | Deposit date: | 1999-03-18 | | Release date: | 1999-03-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Type II protein secretion in gram-negative pathogenic bacteria: the study of the structure/secretion relationships of the cellulase Cel5 (formerly EGZ) from Erwinia chrysanthemi
J.Mol.Biol., 310, 2001
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7NEO
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 | | Descriptor: | 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-02-04 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7NBT
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 | | Descriptor: | 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-01-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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5Q0K
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0V
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-fluorophenyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q1A
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q0P
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}benzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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5Q16
 | | Ligand binding to FARNESOID-X-RECEPTOR | | Descriptor: | (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | Authors: | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-05-31 | | Release date: | 2017-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
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