1DWL
 
 | | The Ferredoxin-Cytochrome complex using heteronuclear NMR and docking simulation | | Descriptor: | CYTOCHROME C553, FERREDOXIN I, HEME C, ... | | Authors: | Morelli, X, Guerlesquin, F, Czjzek, M, Palma, P.N. | | Deposit date: | 1999-12-08 | | Release date: | 1999-12-10 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR, THEORETICAL MODEL | | Cite: | Heteronuclear NMR and Soft Docking: An Experimental Approach for a Structural Model of the Cytochrome C553-Ferredoxin Complex
Biochemistry, 39, 2000
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1E08
 | | Structural model of the [Fe]-Hydrogenase/cytochrome c553 complex combining NMR and soft-docking | | Descriptor: | 1,3-PROPANEDITHIOL, CARBON MONOXIDE, CYANIDE ION, ... | | Authors: | Morelli, X, Czjzek, M, Hatchikian, C.E, Bornet, O, Fontecilla-Camps, J.C, Palma, N.P, Moura, J.J.G, Guerlesquin, F. | | Deposit date: | 2000-03-13 | | Release date: | 2000-08-25 | | Last modified: | 2019-11-27 | | Method: | SOLUTION NMR, THEORETICAL MODEL | | Cite: | Structural Model of the Fe-Hydrogenase/Cytochrome C553 Complex Combining Transverse Relaxation-Optimized Spectroscopy Experiments and Soft Docking Calculations.
J.Biol.Chem., 275, 2000
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7Q3F
 | | Bromodomain-containing 4 BD1 in complex with the inhibitor CRCM5484 | | Descriptor: | 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Carrasco, K, Betzi, S, Morelli, X. | | Deposit date: | 2021-10-27 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation
J.Med.Chem., 65, 2022
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7Q5O
 | | Bromodomain-containing 2 BD2 in complex with the inhibitor CRCM5484 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[11-ethanoyl-4-(furan-2-ylmethyl)-3-oxidanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-~{N}-(2-methylpyridin-3-yl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Carrasco, K, Betzi, S, Morelli, X. | | Deposit date: | 2021-11-04 | | Release date: | 2022-04-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.519 Å) | | Cite: | CRCM5484: A BET-BDII Selective Compound with Differential Anti-leukemic Drug Modulation
J.Med.Chem., 65, 2022
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5MQJ
 | | Crystal structure of dCK mutant C3S | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Deoxycytidine kinase, MAGNESIUM ION, ... | | Authors: | Saez-Ayala, M, Rebuffet, E, Hammam, K, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | | Deposit date: | 2016-12-20 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology.
Nat Commun, 8, 2017
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5MQL
 | | Crystal structure of dCK mutant C3S in complex with masitinib and UDP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, Deoxycytidine kinase, MAGNESIUM ION, ... | | Authors: | Rebuffet, E, Hammam, K, Saez-Ayala, M, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | | Deposit date: | 2016-12-20 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology.
Nat Commun, 8, 2017
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5MQT
 | | Crystal structure of dCK mutant C3S in complex with imatinib and UDP | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Deoxycytidine kinase, ... | | Authors: | Saez-Ayala, M, Rebuffet, E, Hammam, K, Gros, L, Lopez, S, Hajem, B, Humbert, M, Baudelet, E, Audebert, S, Betzi, S, Lugari, A, Combes, S, Pez, D, Letard, S, Mansfield, C, Moussy, A, de Sepulveda, P, Morelli, X, Dubreuil, P. | | Deposit date: | 2016-12-20 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Dual protein kinase and nucleoside kinase modulators for rationally designed polypharmacology.
Nat Commun, 8, 2017
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8OOJ
 | | Crystal structure of dCK C4S-S74E mutant in complex with EdC and UDP | | Descriptor: | 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Saez-Ayala, M, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2023-04-05 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 4'-Ethynyl-2'-Deoxycytidine (EdC) Preferentially Targets Lymphoma and Leukemia Subtypes by Inducing Replicative Stress.
Mol.Cancer Ther., 23, 2024
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2AUV
 | | Solution Structure of HndAc : A Thioredoxin-like [2Fe-2S] Ferredoxin Involved in the NADP-reducing Hydrogenase Complex | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, potential NAD-reducing hydrogenase subunit | | Authors: | Nouailler, M, Morelli, X, Bornet, O, Chetrit, B, Dermoun, Z, Guerlesquin, F. | | Deposit date: | 2005-08-29 | | Release date: | 2006-06-27 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of HndAc: a thioredoxin-like domain involved in the NADP-reducing hydrogenase complex
Protein Sci., 15, 2006
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1Z4H
 | | The response regulator TorI belongs to a new family of atypical excisionase | | Descriptor: | Tor inhibition protein | | Authors: | Elantak, L, Ansaldi, M, Guerlesquin, F, Mejean, V, Morelli, X. | | Deposit date: | 2005-03-16 | | Release date: | 2005-08-09 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural and genetic analyses reveal a key role in prophage excision for the TorI response regulator inhibitor
J.Biol.Chem., 280, 2005
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8B96
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8B98
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7ZI1
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi1 inhibitor | | Descriptor: | Deoxycytidine kinase, N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI2
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor | | Descriptor: | Deoxycytidine kinase, N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZIB
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0635 inhibitor | | Descriptor: | 2-[2-[[5-[3-methoxy-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-2-methyl-phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI3
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0642 inhibitor | | Descriptor: | 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI6
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0325 inhibitor | | Descriptor: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI5
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor | | Descriptor: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI9
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0624 inhibitor | | Descriptor: | 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI7
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0345 inhibitor | | Descriptor: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZIA
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0634 inhibitor | | Descriptor: | 2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Ben-Yaala, K, Saez-Ayala, M, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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7ZI8
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0602 inhibitor | | Descriptor: | 2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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1GX7
 | | Best model of the electron transfer complex between cytochrome c3 and [Fe]-hydrogenase | | Descriptor: | 1,3-PROPANEDITHIOL, CARBON MONOXIDE, CYANIDE ION, ... | | Authors: | Elantak, L, Morelli, X, Bornet, O, Hatchikian, C, Czjzek, M, Dolla, A, Guerlesquin, F. | | Deposit date: | 2002-03-28 | | Release date: | 2003-07-31 | | Last modified: | 2019-11-27 | | Method: | SOLUTION NMR, THEORETICAL MODEL | | Cite: | The Cytochrome C(3)-[Fe]-Hydrogenase Electron-Transfer Complex: Structural Model by NMR Restrained Docking
FEBS Lett., 548, 2003
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2BQ4
 | | Crystal structure of type I cytochrome c3 from Desulfovibrio africanus | | Descriptor: | BASIC CYTOCHROME C3, CALCIUM ION, HEME C | | Authors: | Czjzek, M, Pieulle, L, Morelli, X, Guerlesquin, F, Hatchikian, E.C. | | Deposit date: | 2005-04-27 | | Release date: | 2005-05-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | The Type I / Type II Cytochrome C(3) Complex: An Electron Transfer Link in the Hydrogen-Sulfate Reduction Pathway.
J.Mol.Biol., 354, 2005
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5EI4
 | | First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | Descriptor: | 1,2-ETHANEDIOL, 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2015-10-29 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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