8G2N
 
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3GCK
 | | Mode of ligand binding and assignment of subsites in mammalian peroxidases: crystal structure of lactoperoxidase complexes with acetyl salycylic acid, salicylhydroxamic acid and benzylhydroxamic acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BENZHYDROXAMIC ACID, CALCIUM ION, ... | | Authors: | Singh, A.K, Singh, N, Sinha, M, Bhushan, A, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | | Deposit date: | 2009-02-22 | | Release date: | 2009-03-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Mode of ligand binding and assignment of subsites in mammalian peroxidases: crystal structure of lactoperoxidase complexes with acetyl salycylic acid, salicylhydroxamic acid and benzylhydroxamic acid
To be Published
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3GCJ
 | | Mode of ligand binding and assignment of subsites in mammalian peroxidases: crystal structure of lactoperoxidase complexes with acetyl salycylic acid, salicylhydroxamic acid and benzylhydroxamic acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | | Authors: | Singh, A.K, Singh, N, Sinha, M, Kaur, P, Srinivasan, A, Sharma, S, Singh, T.P. | | Deposit date: | 2009-02-22 | | Release date: | 2009-03-31 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Mode of ligand binding and assignment of subsites in mammalian peroxidases: crystal structure of lactoperoxidase complexes with acetyl salycylic acid, salicylhydroxamic acid and benzylhydroxamic acid
To be Published
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1Y4K
 | | Lipoxygenase-1 (Soybean) at 100K, N694G Mutant | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, FE (II) ION, ... | | Authors: | Chruszcz, M, Segraves, E, Holman, T.R, Minor, W. | | Deposit date: | 2004-12-01 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Kinetic, spectroscopic, and structural investigations of the soybean lipoxygenase-1 first-coordination sphere mutant, Asn694Gly.
Biochemistry, 45, 2006
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1NYU
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4OB3
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila : A Reference Structure to Boronic Acid Inhibition of Nitrile Hydratase | | Descriptor: | COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, Cobalt-containing nitrile hydratase subunit beta, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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8GPW
 | | Structure of Penicillin-binding protein 3 (PBP3) from Klebsiella pneumoniae with ligand 18G | | Descriptor: | 1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Song, D.Q, Li, Y.H. | | Deposit date: | 2022-08-27 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structure of Penicillin-binding protein 3 (PBP3) from Klebsiella pneumoniae with ligand 18G at 2.06 Angstroms resolution
To Be Published
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6UHO
 | | Crystal Structure of C148 mGFP-cDNA-2 | | Descriptor: | C148 mGFP-cDNA-2, UNKNOWN LIGAND | | Authors: | Winegar, P.W, Hayes, O.G, McMillan, J.R, Figg, C.A, Focia, P.J, Mirkin, C.A. | | Deposit date: | 2019-09-27 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DNA-Directed Protein Packing within Single Crystals.
Chem, 6, 2020
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3QUJ
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6B3W
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | Deposit date: | 2017-09-25 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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4I7N
 | | T4 Lysozyme L99A/M102H with 1-phenyl-2-propyn-1-ol bound | | Descriptor: | (1R)-1-phenylprop-2-yn-1-ol, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ... | | Authors: | Merski, M, Shoichet, B.K. | | Deposit date: | 2012-11-30 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
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4I7O
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5XSX
 | | Crystal structure of an archaeal chitinase in the substrate-complex form (P212121) | | 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)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitinase, GLYCEROL, ... | | Authors: | Nishitani, Y, Miki, K. | | Deposit date: | 2017-06-15 | | Release date: | 2018-05-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.642 Å) | | Cite: | Crystal structures of an archaeal chitinase ChiD and its ligand complexes.
Glycobiology, 28, 2018
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4I7M
 | | T4 Lysozyme L99A/M102H with 2-allylphenol bound | | Descriptor: | 2-ALLYLPHENOL, 2-HYDROXYETHYL DISULFIDE, ACETATE ION, ... | | Authors: | Merski, M, Shoichet, B.K. | | Deposit date: | 2012-11-30 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
J.Med.Chem., 56, 2013
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4OB2
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking | | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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4Z7H
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5TIS
 | | Room temperature XFEL structure of the native, doubly-illuminated photosystem II complex | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Fuller, F, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Hussein, R, Zhang, M, Douthit, L, Kubin, M, de Lichtenberg, C, Pham, L.V, Nilsson, H, Cheah, M.H, Shevela, D, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Pastor, E, Weninger, C, Fransson, T, Lassalle, L, Braeuer, P, Aller, P, Docker, P.T, Andi, B, Orville, A.M, Glownia, J.M, Nelson, S, Sikorski, M, Zhu, D, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Watermann, D.G, Evans, G, Wernet, P, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | | Deposit date: | 2016-10-03 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25000381 Å) | | Cite: | Structure of photosystem II and substrate binding at room temperature.
Nature, 540, 2016
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8VAC
 | | Cryogenic electron microscopy structure of human serum albumin in complex with teniposide | | Descriptor: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside, Serum albumin | | Authors: | Catalano, C, Lucier, K.W, To, D, Senko, S, Tran, N.L, Farwell, A.C, Silva, S.M, Dip, P.V, Poweleit, N, Scapin, G. | | Deposit date: | 2023-12-11 | | Release date: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | The CryoEM structure of human serum albumin in complex with ligands.
J.Struct.Biol., 216, 2024
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8VAF
 | | Cryogenic electron microscopy structure of apo human serum albumin | | Descriptor: | Serum albumin | | Authors: | Catalano, C, Lucier, K.W, To, D, Senko, S, Tran, N.L, Farwell, A.C, Silva, S.M, Dip, P.V, Poweleit, N, Scapin, G. | | Deposit date: | 2023-12-11 | | Release date: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | The CryoEM structure of human serum albumin in complex with ligands.
J.Struct.Biol., 216, 2024
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8VAE
 | | Cryogenic electron microscopy structure of human serum albumin in complex with salicylic acid | | Descriptor: | 2-HYDROXYBENZOIC ACID, Serum albumin | | Authors: | Catalano, C, Lucier, K.W, To, D, Senko, S, Tran, N.L, Farwell, A.C, Silva, S.M, Dip, P.V, Poweleit, N, Scapin, G. | | Deposit date: | 2023-12-11 | | Release date: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | The CryoEM structure of human serum albumin in complex with ligands.
J.Struct.Biol., 216, 2024
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2FMY
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3K2F
 | | Nitric oxide-donating carbonic anhydrase inhibitors for the treatment of open-angle glaucoma | | Descriptor: | (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate, Carbonic anhydrase 2, MERCURY (II) ION, ... | | Authors: | Temperini, C, Cecchi, A. | | Deposit date: | 2009-09-30 | | Release date: | 2009-11-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Nitric oxide-donating carbonic anhydrase inhibitors for the treatment of open-angle glaucoma
Bioorg.Med.Chem.Lett., 19, 2009
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5UX5
 | | Structure of Proline Utilization A (PutA) from Corynebacterium freiburgense | | Descriptor: | BIFUNCTIONAL PROTEIN Proline utilization A (PutA), FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Tanner, J.J. | | Deposit date: | 2017-02-22 | | Release date: | 2017-04-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure and characterization of a class 3B proline utilization A: Ligand-induced dimerization and importance of the C-terminal domain for catalysis.
J. Biol. Chem., 292, 2017
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1EPQ
 | | ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-133,450 (SOT PHE GLY+SCC GCL) | | Descriptor: | ENDOTHIAPEPSIN, N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide, SULFATE ION | | Authors: | Dealwis, C, Cooper, J.B, Blundell, T.L. | | Deposit date: | 1994-07-27 | | Release date: | 1994-12-20 | | Last modified: | 2020-05-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors.
J.Med.Chem., 36, 1993
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4CJG
 | | Spectroscopically validated structure of the 5 coordinate proximal NO adduct of cytochrome c prime from Alcaligenes xylosoxidans | | Descriptor: | CYTOCHROME C', HEME C, NITRIC OXIDE | | Authors: | Kekilli, D, Dworkowski, F, Fuchs, M, Antonyuk, S, Hough, M.A. | | Deposit date: | 2013-12-20 | | Release date: | 2014-05-21 | | Last modified: | 2020-03-11 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Fingerprinting Redox and Ligand States in Haemprotein Crystal Structures Using Resonance Raman Spectroscopy.
Acta Crystallogr.,Sect.D, 70, 2014
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