2W6W
| Crystal structure of recombinant Sperm Whale Myoglobin under 1atm of Xenon | Descriptor: | GLYCEROL, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Miele, A.E, Draghi, F, Renzi, F, Sciara, G, Johnson, K.A, Vallone, B, Brunori, M, Savino, C. | Deposit date: | 2008-12-19 | Release date: | 2009-04-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Pattern of Cavities in Globins: The Case of Human Hemoglobin. Biopolymers, 91, 2009
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2WF1
| Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4- dihydro-1H-(1,2,5)thiadiazepino(3,4,5-hi)indole-9-carboxamide 2,2- dioxide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent. Bioorg.Med.Chem.Lett., 19, 2009
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2WEA
| ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL[CYCLO-7[(2R)-((N-VALYL) AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY) PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT | Descriptor: | METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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7WCQ
| Crystal structure of HIV-1 protease in complex with lactam derivative 1 | Descriptor: | (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M. | Deposit date: | 2021-12-20 | Release date: | 2022-11-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.011 Å) | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65, 2022
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2WF4
| Human BACE-1 in complex with 6-ethyl-1-methyl-N-((1S)-2-oxo-1-(phenylmethyl)-3-(tetrahydro-2H-pyran-4-ylamino)propyl)-1,3,4,6- tetrahydro(1,2)thiazepino(5,4,3-cd)indole-8-carboxamide 2,2-dioxide | Descriptor: | BETA-SECRETASE 1, N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-12 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Second Generation of Bace-1 Inhibitors Part 3: Towards Non Hydroxyethylamine Transition State Mimetics. Bioorg.Med.Chem.Lett., 19, 2009
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2WBS
| Crystal structure of the zinc finger domain of Klf4 bound to its target DNA | Descriptor: | 5'-D(*GP*AP*GP*GP*CP*GP*CP)-3', 5'-D(*GP*CP*GP*CP*CP*TP*CP)-3', GLYCEROL, ... | Authors: | Zocher, G, Schuetz, A, Carstanjen, D, Heinemann, U. | Deposit date: | 2009-03-03 | Release date: | 2010-04-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Structure of the Klf4 DNA-Binding Domain Links to Self-Renewal and Macrophage Differentiation. Cell.Mol.Life Sci., 68, 2011
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7WBS
| Crystal structure of HIV-1 protease in complex with lactam derivative 2 | Descriptor: | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one, GLYCEROL, Protease | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakabayashi-Morimoto, C, Tachibana, Y, Fumoto, M. | Deposit date: | 2021-12-17 | Release date: | 2022-11-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template. J.Med.Chem., 65, 2022
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2WF2
| Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent. Bioorg.Med.Chem.Lett., 19, 2009
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7WJ6
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7WJ7
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2WED
| ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE MACROCYCLIC INHIBITOR:METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT | Descriptor: | METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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2WF0
| Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | Deposit date: | 2009-04-02 | Release date: | 2009-05-19 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics. Bioorg.Med.Chem.Lett., 19, 2009
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2W72
| DEOXYGENATED STRUCTURE OF A DISTAL SITE HEMOGLOBIN MUTANT PLUS XE | Descriptor: | HUMAN HEMOGLOBIN A, PHOSPHATE ION, POTASSIUM ION, ... | Authors: | Miele, A.E, Draghi, F, Sciara, G, Johnson, K.A, Renzi, F, Vallone, B, Brunori, M, Savino, C. | Deposit date: | 2008-12-19 | Release date: | 2009-04-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Pattern of Cavities in Globins: The Case of Human Hemoglobin. Biopolymers, 91, 2009
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7WKI
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2VS2
| Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor. | Descriptor: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | Authors: | Coates, L, Tuan, H.-F, Tomanicek, S, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | Deposit date: | 2008-04-17 | Release date: | 2008-05-27 | Last modified: | 2023-11-15 | Method: | NEUTRON DIFFRACTION (2 Å) | Cite: | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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2V2U
| Structure of Mouse gammaC-crystallin | Descriptor: | GAMMA CRYSTALLIN C | Authors: | Purkiss, A.G, Bateman, O.A, Wyatt, K, David, L.L, Wistow, G.J, Slingsby, C. | Deposit date: | 2007-06-07 | Release date: | 2007-06-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Evolutionary Adaptation of Human and Mouse Eye Lens Gammac-Crystallins for Solubility and Stability: Fine-Tuning of Molecular Dipoles. J.Mol.Biol., 372, 2007
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2V1Q
| Atomic-resolution structure of the yeast Sla1 SH3 domain 3 | Descriptor: | CHLORIDE ION, CYTOSKELETON ASSEMBLY CONTROL PROTEIN SLA1, PLATINUM (II) ION, ... | Authors: | Kursula, I, Kursula, P, Zou, P, Lehmann, F, Song, Y.H, Wilmanns, M. | Deposit date: | 2007-05-29 | Release date: | 2008-06-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Structural Genomics of Yeast SH3 Domains To be Published
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2V2K
| THE CRYSTAL STRUCTURE OF FDXA, A 7FE FERREDOXIN FROM MYCOBACTERIUM SMEGMATIS | Descriptor: | ACETATE ION, FE3-S4 CLUSTER, FERREDOXIN | Authors: | Ricagno, S, de Rosa, M, Aliverti, A, Zanetti, G, Bolognesi, M. | Deposit date: | 2007-06-06 | Release date: | 2007-07-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Crystal Structure of Fdxa, a 7Fe Ferredoxin from Mycobacterium Smegmatis. Biochem.Biophys.Res.Commun., 360, 2007
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7W5R
| KRAS G12V and peptide complex | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, LEU-TYR-ASP-VAL-ALA, ... | Authors: | Kim, H.J, Han, C.W, Jang, S.B. | Deposit date: | 2021-11-30 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.87 Å) | Cite: | Structural basis of the oncogenic KRAS mutant and GJ101 complex. Biochem.Biophys.Res.Commun., 641, 2023
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7W97
| Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine | Descriptor: | (2~{S})-2-(hexadecanoylamino)-4-oxidanyl-butanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | Authors: | Karasawa, M, Stanfield, J.K, Kasai, C, Sugimoto, H, Shoji, O. | Deposit date: | 2021-12-09 | Release date: | 2022-12-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal Structure of the CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine To Be Published
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7W5D
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7W5C
| Crystal structure of Mitogen Activated Protein Kinase 4 (MPK4) from Arabidopsis thaliana | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 4, Mitogen-activated protein kinase kinase 1, ... | Authors: | Arold, S.T, Hameed, U.F.S. | Deposit date: | 2021-11-30 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Essential role of the CD docking motif of MPK4 in plant immunity, growth, and development. New Phytol., 239, 2023
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2V1H
| Crystal structure of radiation-induced metmyoglobin - aqua ferrous myoglobin at pH 5.2 | Descriptor: | GLYCEROL, MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hersleth, H.-P, Gorbitz, C.H, Andersson, K.K. | Deposit date: | 2007-05-24 | Release date: | 2007-06-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystallographic and Spectroscopic Studies of Peroxide-Derived Myoglobin Compound II and Occurrence of Protonated Fe(Iv)-O J.Biol.Chem., 282, 2007
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7WFY
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2VDY
| Crystal structure of the reactive loop cleaved Corticosteroid Binding Globulin complexed with Cortisol | Descriptor: | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione, CORTICOSTEROID-BINDING GLOBULIN | Authors: | Zhou, A, Wei, Z, Read, R.J. | Deposit date: | 2007-10-13 | Release date: | 2008-05-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The S-to-R Transition of Corticosteroid-Binding Globulin and the Mechanism of Hormone Release. J.Mol.Biol., 380, 2008
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