6DG0
 
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4MPM
 | | Wild-type human neuroglobin | | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Guimaraes, B.G, Golinelli-Pimpaneau, B. | | Deposit date: | 2013-09-13 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | The crystal structure of wild-type human brain neuroglobin reveals flexibility of the disulfide bond that regulates oxygen affinity.
Acta Crystallogr.,Sect.D, 70, 2014
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4N7O
 | | Capturing the haemoglobin allosteric transition in a single crystal form; Crystal structure of half-liganded human haemoglobin with phosphate at 2.5 A resolution. | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Sugiyama, K, Shibayama, N, Park, S.Y. | | Deposit date: | 2013-10-16 | | Release date: | 2014-04-02 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.502 Å) | | Cite: | Capturing the hemoglobin allosteric transition in a single crystal form
J.Am.Chem.Soc., 136, 2014
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6DWR
 | | Trypsin serine protease modified with the protease inhibitor cyanobenzylsulfonylfluoride | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ... | | Authors: | Luo, M, Eaton, C.N, Phillips-Piro, C.M. | | Deposit date: | 2018-06-27 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.319 Å) | | Cite: | Paired Spectroscopic and Crystallographic Studies of Protease Active Sites
Chemistryselect, 4, 2019
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4O35
 | | Crystal structure of carbomonoxy murine neuroglobin mutant F106W | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, CARBON MONOXIDE, Neuroglobin, ... | | Authors: | Avella, G, Savino, C, Vallone, B. | | Deposit date: | 2013-12-18 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Engineering the internal cavity of neuroglobin demonstrates the role of the haem-sliding mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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6DH3
 | | Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.908 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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4O6E
 | | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2 | | Descriptor: | Mitogen-activated protein kinase 1, N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide | | Authors: | Yin, J, Wang, W. | | Deposit date: | 2013-12-20 | | Release date: | 2014-05-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2.
Bioorg.Med.Chem.Lett., 24, 2014
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7KYZ
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7DGO
 | | The Zn-bound dimeric structure of K79H/G80A/H81A myoglobin | | Descriptor: | Myoglobin, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Nagao, S, Idomoto, A, Shibata, N, Higuchi, Y, Hirota, S. | | Deposit date: | 2020-11-12 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rational design of metal-binding sites in domain-swapped myoglobin dimers.
J.Inorg.Biochem., 217, 2021
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7DGK
 | | The Co-bound dimeric structure of K78H/G80A/H82A myoglobin | | Descriptor: | COBALT (II) ION, Myoglobin, OXYGEN ATOM, ... | | Authors: | Nagao, S, Idomoto, A, Shibata, N, Higuchi, Y, Hirota, S. | | Deposit date: | 2020-11-12 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Rational design of metal-binding sites in domain-swapped myoglobin dimers.
J.Inorg.Biochem., 217, 2021
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7L84
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4OBP
 | | MAP4K4 in complex with inhibitor (compound 29), 6-(2-FLUOROPYRIDIN-4-YL)PYRIDO[3,2-D]PYRIMIDIN-4-AMINE | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine, MAGNESIUM ION, ... | | Authors: | Harris, S.F, Wu, P. | | Deposit date: | 2014-01-07 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
J.Med.Chem., 57, 2014
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7M0H
 | | DHP B in complex with 4-chlorophenol ligand | | Descriptor: | 4-chlorophenol, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-08-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Mechanistic and Structural Studies of 2,4-dihalophenol: Bridging the Functional Gap between Reactivity and Inhibition in Dehaloperoxidase
To Be Published
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4ODC
 | | Crystal structure of Trematomus bernacchii hemoglobin in a partially cyanided state | | Descriptor: | CYANIDE ION, GLYCEROL, Hemoglobin subunit alpha, ... | | Authors: | Mazzarella, L, Merlino, A, Vitagliano, L, Vergara, A. | | Deposit date: | 2014-01-10 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural modifications induced by the switch from an endogenous bis-histidyl to an exogenous cyanomet hexa-coordination in a tetrameric haemoglobin
RSC ADV, 4, 2014
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7M0F
 | | DHP B in complex with 4-bromophenol ligand | | Descriptor: | 4-BROMOPHENOL, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-08-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mechanistic and Structural Studies of 2,4-dihalophenol: Bridging the Functional Gap between Reactivity and Inhibition in Dehaloperoxidase
To Be Published
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7LE0
 | | HIV-1 Protease WT (NL4-3) in Complex with a Darunavir Derivative | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.952 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LE2
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass4 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.971 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LDY
 | | HIV-1 Protease WT (NL4-3) in Complex with TMC-126 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LE1
 | | HIV-1 Protease WT (NL4-3) in Complex with UMass2 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LDZ
 | | HIV-1 Protease WT (NL4-3) in Complex with GRL-98065 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2021-01-14 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.861 Å) | | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7DCZ
 | | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G. | | Deposit date: | 2020-10-27 | | Release date: | 2021-03-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
J.Med.Chem., 64, 2021
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7LTD
 | | X-ray radiation damage series on Proteinase K at 100K, crystal structure, dataset 1 | | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-02-19 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals.
Acta Crystallogr D Struct Biol, 78, 2022
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7LTI
 | | X-ray radiation damage series on Proteinase K at 100K, crystal structure, dataset 2 | | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-02-19 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.91 Å) | | Cite: | Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals.
Acta Crystallogr D Struct Biol, 78, 2022
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7DEQ
 | | Lysozyme-sugar complex in D2O | | 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, CHLORIDE ION, Lysozyme C, ... | | Authors: | Tanaka, I, Chatake, T. | | Deposit date: | 2020-11-04 | | Release date: | 2021-03-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | Recent structural insights into the mechanism of lysozyme hydrolysis.
Acta Crystallogr D Struct Biol, 77, 2021
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7LTV
 | | X-ray radiation damage series on Proteinase K at 100K, crystal structure, dataset 3 | | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K | | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | | Deposit date: | 2021-02-20 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals.
Acta Crystallogr D Struct Biol, 78, 2022
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