2V00
| X-ray crystal structure of endothiapepsin complexed with compound 1 | Descriptor: | 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE, ACETATE ION, ENDOTHIAPEPSIN, ... | Authors: | Geschwindner, S, Olsson, L.L, Deinum, J, Albert, J.S, Edwards, P.D, De Beer, T, Folmer, R.H.A. | Deposit date: | 2007-05-03 | Release date: | 2007-12-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of a Novel Warhead Against Beta-Secretase Through Fragment-Based Lead Generation. J.Med.Chem., 50, 2007
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7Q02
| Zn-free structure of lipocalin-like Milk protein, inspired from Diploptera punctata, expressed in Saccharomyces cerevisiae | Descriptor: | Milk protein, PALMITOLEIC ACID | Authors: | Banerjee, S, Dhanabalan, K.V, Ramaswamy, S. | Deposit date: | 2021-10-14 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure of recombinantly expressed cockroach Lili-Mip protein in glycosylated and deglycosylated forms. Biochim Biophys Acta Gen Subj, 1866, 2022
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4CV3
| Crystal structure of E. coli FabI in complex with NADH and PT166 | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | Authors: | Eltschkner, S, Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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5FTK
| Cryo-EM structure of human p97 bound to ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | Deposit date: | 2016-01-14 | Release date: | 2016-01-27 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.4 Å) | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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5FTL
| Cryo-EM structure of human p97 bound to ATPgS (Conformation I) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | Deposit date: | 2016-01-14 | Release date: | 2016-01-27 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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5FTJ
| Cryo-EM structure of human p97 bound to UPCDC30245 inhibitor | Descriptor: | 1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE, ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | Deposit date: | 2016-01-14 | Release date: | 2016-01-27 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.3 Å) | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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5FTN
| Cryo-EM structure of human p97 bound to ATPgS (Conformation III) | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | Deposit date: | 2016-01-14 | Release date: | 2016-01-27 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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5EPQ
| Structure at 1.75 A resolution of a glycosylated, lipid-binding, lipocalin-like protein | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Banerjee, S, Chavas, L.M.G, Ramaswamy, S. | Deposit date: | 2015-11-12 | Release date: | 2015-12-02 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Structure of a heterogeneous, glycosylated, lipid-bound, in vivo-grown protein crystal at atomic resolution from the viviparous cockroach Diploptera punctata. Iucrj, 3, 2016
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5FTM
| Cryo-EM structure of human p97 bound to ATPgS (Conformation II) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | Deposit date: | 2016-01-14 | Release date: | 2016-01-27 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition Science, 351, 2016
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7PXW
| LPMO, expressed in E.coli, in complex with Cellotetraose | Descriptor: | Auxiliary activity 9, CHLORIDE ION, COPPER (II) ION, ... | Authors: | Banerjee, S, Muderspach, S.J, Tandrup, T, Ipsen, J, Rollan, C.H, Norholm, M, Johansen, K.S, Lo Leggio, L. | Deposit date: | 2021-10-08 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding. Iucrj, 9, 2022
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7PTZ
| High resolution X-ray structure of E. coli expressed Lentinus similis LPMO. | Descriptor: | Auxiliary activity 9, CHLORIDE ION, COPPER (II) ION | Authors: | Banerjee, S, Muderspach, S.J, Tandrup, T, Ipsen, J.O, Hernandez-Rollan, C, Norholm, H.H.M, Johansen, K.S, Lo Leggio, L. | Deposit date: | 2021-09-27 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.093 Å) | Cite: | Protonation State of an Important Histidine from High Resolution Structures of Lytic Polysaccharide Monooxygenases. Biomolecules, 12, 2022
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7PU1
| High resolution X-ray structure of Thermoascus aurantiacus LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COPPER (II) ION, ... | Authors: | Banerjee, S, Frandsen, K.E.H, Singh, R.K, Bjerrum, M.J, Lo Leggio, L. | Deposit date: | 2021-09-28 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Protonation State of an Important Histidine from High Resolution Structures of Lytic Polysaccharide Monooxygenases. Biomolecules, 12, 2022
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4X9Y
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6HR3
| Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide | Descriptor: | 4-propylbenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-09-26 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6ROB
| Human Carbonic Anhydrase II in complex with 4-cyanobenzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-cyanobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-10 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.929 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6RRG
| Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 3,5-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-17 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.127 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6RS5
| Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2019-05-21 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6HQX
| Human Carbonic Anhydrase II in complex with 4-Ethylbenzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-ethylbenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-09-25 | Release date: | 2019-10-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.097 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6RIT
| Human Carbonic Anhydrase II in complex with 2-Fluorobenzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2-fluorobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-04-25 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.007 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6RRI
| Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-05-18 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.097 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6I2F
| Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide | Descriptor: | 4-propoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-11-01 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.198 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6I1U
| Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide | Descriptor: | 4-ethoxybenzenesulfonamide, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2018-10-30 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6RH4
| Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-nitrobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-04-18 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.948 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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6I3E
| Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide | Descriptor: | 4-butoxybenzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | Deposit date: | 2018-11-05 | Release date: | 2019-11-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Conformational Changes in Alkyl Chains Determine the Thermodynamic and Kinetic Binding Profiles of Carbonic Anhydrase Inhibitors. Acs Chem.Biol., 15, 2020
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6RKN
| Human Carbonic Anhydrase II in complex with a fluorinated Benzenesulfonamide. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-FLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-04-30 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.959 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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