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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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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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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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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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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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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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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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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6DI4
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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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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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6BNR
 | | Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310) | | Descriptor: | 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Pagare, P.P, Musayev, F.N, Safo, M.K. | | Deposit date: | 2017-11-17 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease.
Bioorg. Med. Chem., 26, 2018
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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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6BWP
 | | Crystal structure of Deoxy Hemoglobin in complex with beta Cys93 modifying agent, TD3 | | Descriptor: | 1H-1,2,3-triazole-5-thiol, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | 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 (1.7 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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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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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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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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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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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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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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