7LZO
 
 | | DHP B in complex with 2,4-Dibromophenol substrate | | Descriptor: | 2,4-bis(bromanyl)phenol, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.93 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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7LZN
 | | DHP B in complex with 2,4-Dichlorophenol substrate | | Descriptor: | 2,4-dichlorophenol, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 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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7LZK
 | | DHP B in complex with 2,4-Dichlorophenol substrate | | Descriptor: | 2,4-dichlorophenol, Dehaloperoxidase B, GLYCEROL, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.49 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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7L3Y
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7L3U
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7KYR
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7KFM
 | | Room temperature oxyferrous Dehaloperoxidase B | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dehaloperoxidase B, OXYGEN MOLECULE, ... | | Authors: | Carey, L.M, Ghiladi, R.A. | | Deposit date: | 2020-10-14 | | Release date: | 2021-10-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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7KCU
 | | Joint neutron/X-ray structure of Oxyferrous Dehaloperoxidase B | | Descriptor: | Dehaloperoxidase B, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Carey, L.M, Ghiladi, R.A, Meilleur, F, Myles, D. | | Deposit date: | 2020-10-07 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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7K4M
 | | Crystal structure of MetAP2 Modified Hemoglobin S | | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | Authors: | Musayev, F.N, Safo, M.K, Light, D.R. | | Deposit date: | 2020-09-15 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | MetAP2 inhibition modifies hemoglobin S to delay polymerization and improves blood flow in sickle cell disease.
Blood Adv, 5, 2021
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7JY3
 | | Structure of HbA with compound 23 (PF-07059013) | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JY1
 | | Structure of HbA with compound 19 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JY0
 | | Structure of HbA with compound 9 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide, CARBON MONOXIDE, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JXZ
 | | Structure of HbA with compound (S)-4 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, CARBON MONOXIDE, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JOR
 | | Neutron structure of ferric Dehaloperoxidase B | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Carey, L.M, Ghiladi, R.A, Meilleur, F, Myles, D.A.A. | | Deposit date: | 2020-08-07 | | Release date: | 2021-09-08 | | Last modified: | 2024-04-03 | | Method: | NEUTRON DIFFRACTION (2.05 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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7JJQ
 | | Human Hemoglobin in Complex with Nitrosoamphetamine | | Descriptor: | (2R)-N-hydroxy-1-phenylpropan-2-amine, GLYCEROL, Hemoglobin subunit alpha, ... | | Authors: | Powell, S.M, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2020-07-27 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The nitrosoamphetamine metabolite is accommodated in the active site of human hemoglobin: Spectroscopy and crystal structure.
J.Inorg.Biochem., 213, 2020
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7HBI
 | | SCAPHARCA DIMERIC HEMOGLOBIN, MUTANT T72V, CO-LIGANDED FORM | | Descriptor: | CARBON MONOXIDE, HEMOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Royer Junior, W.E. | | Deposit date: | 1998-06-25 | | Release date: | 1998-11-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mutational destabilization of the critical interface water cluster in Scapharca dimeric hemoglobin: structural basis for altered allosteric activity.
J.Mol.Biol., 284, 1998
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7EHX
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7E99
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 13% oxygen saturation | | Descriptor: | Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, Extracellular giant hemoglobin major globin subunit B2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7E98
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 21% oxygen saturation | | Descriptor: | Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, Extracellular giant hemoglobin major globin subunit B2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7E97
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 58% oxygen saturation | | Descriptor: | Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, Extracellular giant hemoglobin major globin subunit B2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7E96
 | | Oxy-deoxy intermediate of 400 kDa giant hemoglobin at 69% oxygen saturation | | Descriptor: | CALCIUM ION, Extracellular giant hemoglobin major globin subunit A1, Extracellular giant hemoglobin major globin subunit A2, ... | | Authors: | Numoto, N, Kawano, Y, Okumura, H, Baba, S, Fukumori, Y, Miki, K, Ito, N. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state.
Iucrj, 8, 2021
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7DY4
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7DY3
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7DIH
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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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