1R1X
| Crystal structure of oxy-human hemoglobin Bassett at 2.15 angstrom | Descriptor: | CARBON MONOXIDE, Hemoglobin alpha chain, Hemoglobin beta chain, ... | Authors: | Abdulmalik, O, Safo, M.K, Lerner, N.B, Ochotorena, J, Dhaikin, Y, Abraham, D.J, Asakura, T. | Deposit date: | 2003-09-25 | Release date: | 2003-10-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Characterization of hemoglobin bassett (alpha94Asp-->Ala), a variant with very low oxygen affinity Am.J.Hematol., 77, 2004
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1R1Y
| Crystal structure of deoxy-human hemoglobin Bassett at 1.8 angstrom | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Abdulmalik, O, Safo, M.K, Lerner, N.B, Ochotorena, J, Dhaikin, Y, Abraham, D.J, Asakura, T. | Deposit date: | 2003-09-25 | Release date: | 2003-10-07 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Characterization of hemoglobin bassett (alpha94Asp-->Ala), a variant with very low oxygen affinity Am.J.Hematol., 77, 2004
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1QXD
| Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds | Descriptor: | FURFURAL, Hemoglobin alpha chain, Hemoglobin beta chain, ... | Authors: | Safo, M.K, Abdulmalik, O, Danso-Danquah, R, Nokuri, S, Joshi, G.S, Musayev, F.N, Asakura, T, Abraham, D.J. | Deposit date: | 2003-09-05 | Release date: | 2003-09-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural basis for the potent antisickling effect of a novel class of five-membered heterocyclic aldehydic compounds J.Med.Chem., 47, 2004
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1QXE
| Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds | Descriptor: | 5-HYDROXYMETHYL-FURFURAL, Hemoglobin alpha chain, Hemoglobin beta chain, ... | Authors: | Safo, M.K, Abdulmalik, O, Danso-Danquah, R, Nokuri, S, Joshi, G.S, Musayev, F.N, Asakura, T, Abraham, D.J. | Deposit date: | 2003-09-05 | Release date: | 2003-09-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis for the potent antisickling effect of a novel class of five-membered heterocyclic aldehydic compounds J.Med.Chem., 47, 2004
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4ROM
| Deoxyhemoglobin in complex with imidazolylacryloyl derivatives | Descriptor: | 4-{2-chloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Omar, A.M, Mahran, M.A, Ghatge, M.N, Chowdhury, N, Bamane, F.H.A, El-Araby, M.E, Abdulmalik, O, Safo, M.K. | Deposit date: | 2014-10-28 | Release date: | 2015-05-20 | Last modified: | 2015-06-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of a novel class of covalent modifiers of hemoglobin as potential antisickling agents. Org.Biomol.Chem., 13, 2015
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4ROL
| Deoxyhemoglobin in complex with imidazolylacryloyl derivatives | Descriptor: | 4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Omar, A.M, Mahran, M.A, Ghatge, M.N, Chowdhury, N, Bamane, F.H.A, El-Araby, M.E, Abdulmalik, O, Safo, M.K. | Deposit date: | 2014-10-28 | Release date: | 2015-05-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Identification of a novel class of covalent modifiers of hemoglobin as potential antisickling agents. Org.Biomol.Chem., 13, 2015
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6XD9
| Carbonmonoxy hemoglobin in complex with the antisickling agent 2-hydroxy-6-((6-(hydroxymethyl)pyridin-2-yl)methoxy)benzaldehyde (VZHE039) | Descriptor: | 3-{[6-(hydroxymethyl)pyridin-2-yl]methoxy}-2-methylphenol, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Pagare, P.P, Safo, M.K, Musayev, F.N. | Deposit date: | 2020-06-10 | Release date: | 2020-12-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | VZHE-039, a novel antisickling agent that prevents erythrocyte sickling under both hypoxic and anoxic conditions. Sci Rep, 10, 2020
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8EGI
| X-ray structure of carbonmonoxy hemoglobin in complex with VZHE039-NO | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Donkor, A.K, Musayev, F.N, Safo, M.K. | Deposit date: | 2022-09-12 | Release date: | 2022-11-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Aromatic Aldehydes as Drug Candidates for the Treatment of Sickle Cell Disease. Molecules, 27, 2022
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5URC
| Design, Synthesis, Functional and Biological Evaluation of Ether and Ester Derivatives of the Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease | Descriptor: | (5-formylfuran-2-yl)methyl acetate, 5-HYDROXYMETHYL-FURFURAL, CARBON MONOXIDE, ... | Authors: | Pagare, P.P, Safo, R.S, Gazi, A. | Deposit date: | 2017-02-10 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Ester and Ether Derivatives of Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease. Mol. Pharm., 14, 2017
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3W4U
| Human zeta-2 beta-2-s hemoglobin | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit beta, Hemoglobin subunit zeta, ... | Authors: | Safo, M.K, Ko, T.-P, Russell, J.E. | Deposit date: | 2013-01-16 | Release date: | 2013-02-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of fully liganded Hb zeta 2 beta 2(s) trapped in a tense conformation Acta Crystallogr.,Sect.D, 69, 2013
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4NI0
| Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound | Descriptor: | 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Safo, M.K, Meadows, J, Ko, T.-P, Nakagawa, A, Zapol, W. | Deposit date: | 2013-11-05 | Release date: | 2014-08-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Identification of a Small Molecule that Increases Hemoglobin Oxygen Affinity and Reduces SS Erythrocyte Sickling. Acs Chem.Biol., 9, 2014
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5E29
| Crystal Structure of Deoxygenated Hemoglobin in Complex with an Allosteric Effector and Nitric Oxide | Descriptor: | 2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate, 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID, CACODYLATE ION, ... | Authors: | Safo, M.K, Deshpande, T.M. | Deposit date: | 2015-09-30 | Release date: | 2015-10-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Prodrugs as Drug Candidates for the Treatment of Ischemic Disorders: Insights into NO-Releasing Prodrug Biotransformation and Hemoglobin-NO Biochemistry. Biochemistry, 54, 2015
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5E6E
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4NI1
| Quaternary R CO-liganded hemoglobin structure in complex with a thiol containing compound | Descriptor: | 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Safo, M.K, Meadows, J, Ko, T.-P, Nakagawa, A, Zapol, W. | Deposit date: | 2013-11-05 | Release date: | 2014-09-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of a Small Molecule that Increases Hemoglobin Oxygen Affinity and Reduces SS Erythrocyte Sickling. Acs Chem.Biol., 9, 2014
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5KDQ
| Deoxyhemoglobin in Complex with an Aryloxyalkanoic acid | Descriptor: | 3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Ahmed, M.H, Omar, A.M, Safo, M.K. | Deposit date: | 2016-06-08 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Aryloxyalkanoic Acids as Non-Covalent Modifiers of the Allosteric Properties of Hemoglobin. Molecules, 21, 2016
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5KSJ
| Crystal structure of deoxygenated hemoglobin in complex with Sphingosine phosphate | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Ahmed, M.H, Safo, M.K, Xia, Y. | Deposit date: | 2016-07-08 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep, 7, 2017
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6WMI
| ZNF410 zinc fingers 1-5 with 17 mer blunt DNA Oligonucleotide | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*AP*CP*AP*TP*CP*CP*CP*AP*TP*AP*AP*TP*AP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*TP*AP*TP*TP*AP*TP*GP*GP*GP*AP*TP*GP*TP*G)-3'), ... | Authors: | Ren, R, Horton, J.R, Cheng, X. | Deposit date: | 2020-04-21 | Release date: | 2020-12-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | ZNF410 Uniquely Activates the NuRD Component CHD4 to Silence Fetal Hemoglobin Expression. Mol.Cell, 81, 2021
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5KSI
| Crystal structure of deoxygenated hemoglobin in complex with sphingosine phosphate and 2,3-Bisphosphoglycerate | Descriptor: | (2R)-2,3-diphosphoglyceric acid, (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Hemoglobin subunit alpha, ... | Authors: | Ahmed, M.H, Safo, M.K, Xia, Y. | Deposit date: | 2016-07-08 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep, 7, 2017
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6XE7
| Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 2-((2-formyl-3-hydroxyphenoxy)methyl)nicotinate | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Pagare, P.P, Safo, M.K, Musayev, F.N. | Deposit date: | 2020-06-12 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents. J.Med.Chem., 63, 2020
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6XDT
| Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 5-((2-formyl-4-methoxyphenoxy)methyl)picolinate | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Pagare, P.P, Safo, M.K, Musayev, F.N. | Deposit date: | 2020-06-11 | Release date: | 2020-12-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents. J.Med.Chem., 63, 2020
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6BWU
| Crystal structure of carboxyhemoglobin in complex with beta Cys93 modifying agent, TD3 | Descriptor: | 1H-1,2,3-triazole-5-thiol, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Musayev, F.N, Safo, R.M, Safo, M.K. | Deposit date: | 2017-12-15 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Triazole Disulfide Compound Increases the Affinity of Hemoglobin for Oxygen and Reduces the Sickling of Human Sickle Cells. Mol. Pharm., 15, 2018
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7TXC
| HIC2 zinc finger domain in complex with the DNA binding motif-2 of the BCL11A enhancer | Descriptor: | DNA (5'-D(*AP*CP*TP*GP*TP*TP*GP*GP*CP*AP*TP*TP*AP*TP*CP*T)-3'), DNA (5'-D(*AP*GP*AP*TP*AP*AP*TP*GP*CP*CP*AP*AP*CP*AP*GP*T)-3'), Hypermethylated in cancer 2 protein, ... | Authors: | Horton, J.R, Ren, R, Cheng, X. | Deposit date: | 2022-02-08 | Release date: | 2022-06-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | HIC2 controls developmental hemoglobin switching by repressing BCL11A transcription. Nat.Genet., 54, 2022
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7UD7
| Crystal structure of deoxygenated hemoglobin in complex with 5HMF-NO at 1.8 Angstrom | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Donkor, A.K, Musayev, F.N, Safo, M.K. | Deposit date: | 2022-03-18 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Antisickling Investigation of a Nitric Oxide-Releasing Prodrug of 5HMF for the Treatment of Sickle Cell Disease. Biomolecules, 12, 2022
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7UF6
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7UD8
| Crystal structure of carbon monoxy Hemoglobin in complex with 5HMF at 1.8 Angstrom | Descriptor: | (5-methylfuran-2-yl)methanol, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Donkor, A.K, Musayev, F.N, Safo, M.S. | Deposit date: | 2022-03-18 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Synthesis, and Antisickling Investigation of a Nitric Oxide-Releasing Prodrug of 5HMF for the Treatment of Sickle Cell Disease. Biomolecules, 12, 2022
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