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2EEM
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BU of 2eem by Molmil
Solution structure of the synthetic mytilin
Descriptor: Mytilin-B
Authors:Roch, P, Yang, Y, Aumelas, A.
Deposit date:2007-02-16
Release date:2007-10-09
Last modified:2022-03-09
Method:SOLUTION NMR
Cite:NMR structure of mussel mytilin, and antiviral-antibacterial activities of derived synthetic peptides.
Dev.Comp.Immunol., 32, 2008
2LKQ
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BU of 2lkq by Molmil
NMR structure of the lambda 5 22-45 peptide
Descriptor: Immunoglobulin lambda-like polypeptide 1
Authors:Elantak, L, Espeli, M, Boned, A, Bornet, O, Breton, C, Feracci, M, Roche, P, Guerlesquin, F, Schiff, C.
Deposit date:2011-10-19
Release date:2012-10-24
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural Basis for Galectin-1-dependent Pre-B Cell Receptor (Pre-BCR) Activation.
J.Biol.Chem., 287, 2012
2BVQ
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BU of 2bvq by Molmil
Structures of Three HIV-1 HLA-B5703-Peptide Complexes and Identification of Related HLAs Potentially Associated with Long-Term Non-Progression
Descriptor: BETA-2-MICROGLOBULIN, HIV-P24, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ...
Authors:Stewart-Jones, G.B, Gillespie, G, Overton, I.M, Kaul, R, Roche, P, Mcmichael, A.J, Rowland-Jones, S, Jones, E.Y.
Deposit date:2005-07-01
Release date:2005-09-07
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structures of three HIV-1 HLA-B*5703-peptide complexes and identification of related HLAs potentially associated with long-term nonprogression.
J Immunol., 175, 2005
2BVP
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BU of 2bvp by Molmil
Structures of Three HIV-1 HLA-B5703-Peptide Complexes and Identification of Related HLAs Potentially Associated with Long-Term Non-Progression
Descriptor: BETA-2-MICROGLOBULIN, HIV-P24, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ...
Authors:Stewart-Jones, G.B, Gillespie, G, Overton, I.M, Kaul, R, Roche, P, Mcmichael, A.J, Rowland-Jones, S, Jones, E.Y.
Deposit date:2005-07-01
Release date:2005-09-07
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structures of three HIV-1 HLA-B*5703-peptide complexes and identification of related HLAs potentially associated with long-term nonprogression.
J Immunol., 175, 2005
2BVO
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BU of 2bvo by Molmil
Structures of Three HIV-1 HLA-B5703-Peptide Complexes and Identification of Related HLAs Potentially Associated with Long-Term Non-Progression
Descriptor: BETA-2-MICROGLOBULIN, GAG PROTEIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ...
Authors:Stewart-Jones, G.B, Gillespie, G, Overton, I.M, Kaul, R, Roche, P, Mcmichael, A.J, Rowland-Jones, S, Jones, E.Y.
Deposit date:2005-07-01
Release date:2005-09-13
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structures of three HIV-1 HLA-B*5703-peptide complexes and identification of related HLAs potentially associated with long-term nonprogression.
J Immunol., 175, 2005
7ZI6
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BU of 7zi6 by Molmil
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
7ZI2
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BU of 7zi2 by Molmil
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
7ZI3
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BU of 7zi3 by Molmil
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
7ZI8
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BU of 7zi8 by Molmil
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
7ZI7
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BU of 7zi7 by Molmil
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
7ZIA
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BU of 7zia by Molmil
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
7ZI5
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BU of 7zi5 by Molmil
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
7ZIB
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BU of 7zib by Molmil
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
7ZI1
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BU of 7zi1 by Molmil
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
7ZI9
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BU of 7zi9 by Molmil
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
8AAK
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BU of 8aak by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with compound 29
Descriptor: (2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid, GLYCEROL, Syntenin-1
Authors:Feracci, M, Barral, K.
Deposit date:2022-07-01
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.554 Å)
Cite:Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
8AAI
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BU of 8aai by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with fragment E5
Descriptor: (2~{S})-2-[[(2~{S})-3-methyl-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)butanoyl]amino]propanoic acid, Syntenin-1
Authors:Feracci, M, Barral, K.
Deposit date:2022-07-01
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
8AAP
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BU of 8aap by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with compound SYNTi
Descriptor: (2S)-2-[[(2S)-2-(6-bromanyl-3-oxidanylidene-1H-isoindol-2-yl)-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]propanoyl]amino]propanoic acid, Syntenin-1
Authors:Feracci, M, Barral, K.
Deposit date:2022-07-01
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.174 Å)
Cite:Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
8AAO
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BU of 8aao by Molmil
Crystal structure of the PDZ tandem of syntenin in complex with compound 95
Descriptor: (2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid, Syntenin-1
Authors:Feracci, M, Barral, K.
Deposit date:2022-07-01
Release date:2023-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.469 Å)
Cite:Discovery of a PDZ Domain Inhibitor Targeting the Syndecan/Syntenin Protein-Protein Interaction: A Semi-Automated "Hit Identification-to-Optimization" Approach.
J.Med.Chem., 66, 2023
6RNX
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BU of 6rnx by Molmil
Crystal structure of the essential repressor DdrO from radiation-resistant Deinococcus bacteria (Deinococcus deserti)
Descriptor: CHLORIDE ION, HTH-type transcriptional regulator DdrOC
Authors:Arnoux, P, Siponen, M.I, Pignol, D, De Groot, A, Blanchard, L.
Deposit date:2019-05-09
Release date:2019-10-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Crystal structure of the transcriptional repressor DdrO: insight into the metalloprotease/repressor-controlled radiation response in Deinococcus.
Nucleic Acids Res., 47, 2019
6RMQ
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BU of 6rmq by Molmil
Crystal structure of a selenomethionine-substituted A70M I84M mutant of the essential repressor DdrO from radiation resistant-Deinococcus bacteria (Deinococcus deserti)
Descriptor: HTH-type transcriptional regulator DdrOC
Authors:Arnoux, P, Siponen, M.I, Pignol, D, De Groot, A, Blanchard, L.
Deposit date:2019-05-07
Release date:2019-10-09
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of the transcriptional repressor DdrO: insight into the metalloprotease/repressor-controlled radiation response in Deinococcus.
Nucleic Acids Res., 47, 2019
6RNZ
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BU of 6rnz by Molmil
Crystal structure of the N-terminal HTH DNA-binding domain of the essential repressor DdrO from radiation-resistant Deinococcus bacteria (Deinococcus deserti)
Descriptor: GLYCEROL, HTH-type transcriptional regulator DdrOC
Authors:Arnoux, P, Siponen, M.I, Pignol, D, Brandelet, G, De Groot, A, Blanchard, L.
Deposit date:2019-05-10
Release date:2019-10-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal structure of the transcriptional repressor DdrO: insight into the metalloprotease/repressor-controlled radiation response in Deinococcus.
Nucleic Acids Res., 47, 2019
6RO6
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BU of 6ro6 by Molmil
Crystal structure of the C-terminal dimerization domain of the essential repressor DdrO from radiation-resistant Deinococcus bacteria (Deinococcus deserti)
Descriptor: HTH-type transcriptional regulator DdrOC, SULFATE ION
Authors:Pignol, D, Arnoux, P, Siponen, M.I, Brandelet, G, De Groot, A, Blanchard, L.
Deposit date:2019-05-10
Release date:2019-10-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Crystal structure of the transcriptional repressor DdrO: insight into the metalloprotease/repressor-controlled radiation response in Deinococcus.
Nucleic Acids Res., 47, 2019
7Q3F
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BU of 7q3f by Molmil
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
7Q5O
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BU of 7q5o by Molmil
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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