5EGU
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![BU of 5egu by Molmil](/molmil-images/mine/5egu) | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-Butyl-8-(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-7-ethyl-3,7-dihydropurine-2,6-dione | Descriptor: | 1,2-ETHANEDIOL, 3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | Authors: | Raux, B, Rebuffet, E, Betzi, S, Priet, S, Morelli, X. | Deposit date: | 2015-10-27 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.21 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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5DLX
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![BU of 5dlx by Molmil](/molmil-images/mine/5dlx) | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide | Descriptor: | Bromodomain-containing protein 4, N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide | Authors: | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | Deposit date: | 2015-09-07 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein-Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery. Acs Chem.Biol., 11, 2016
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5EI4
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![BU of 5ei4 by Molmil](/molmil-images/mine/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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5MQL
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![BU of 5mql by Molmil](/molmil-images/mine/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
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![BU of 5mqt by Molmil](/molmil-images/mine/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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8B96
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![BU of 8b96 by Molmil](/molmil-images/mine/8b96) | |
8B98
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![BU of 8b98 by Molmil](/molmil-images/mine/8b98) | |
6IPZ
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![BU of 6ipz by Molmil](/molmil-images/mine/6ipz) | Fyn SH3 domain R96W mutant, crystallized with 18-crown-6 | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Tyrosine-protein kinase Fyn | Authors: | Arold, S.T, Aljedani, S.S, Shahul Hameed, U.F. | Deposit date: | 2018-11-05 | Release date: | 2018-11-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.576 Å) | Cite: | Synergy and allostery in ligand binding by HIV-1 Nef. Biochem.J., 478, 2021
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4REY
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![BU of 4rey by Molmil](/molmil-images/mine/4rey) | Crystal Structure of the GRASP65-GM130 C-terminal peptide complex | Descriptor: | Golgi reassembly-stacking protein 1, Golgin subfamily A member 2, SULFATE ION | Authors: | Shi, N, Hu, F, Li, B. | Deposit date: | 2014-09-24 | Release date: | 2015-09-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural Basis for the Interaction between the Golgi Reassembly-stacking Protein GRASP65 and the Golgi Matrix Protein GM130. J.Biol.Chem., 290, 2015
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4D8D
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![BU of 4d8d by Molmil](/molmil-images/mine/4d8d) | |
6R9H
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![BU of 6r9h by Molmil](/molmil-images/mine/6r9h) | Crystal structure of the PDZ tandem of syntenin in complex with fragment C58 | Descriptor: | (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid, ACETATE ION, PHOSPHATE ION, ... | Authors: | Feracci, M, Barral, K. | Deposit date: | 2019-04-03 | Release date: | 2021-02-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo. J Extracell Vesicles, 10, 2020
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6RLC
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![BU of 6rlc by Molmil](/molmil-images/mine/6rlc) | Crystal structure of the PDZ tandem of syntenin in complex with fragment F13 | Descriptor: | (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid, ACETATE ION, Syntenin-1 | Authors: | Feracci, M, Barral, K. | Deposit date: | 2019-05-02 | Release date: | 2021-02-03 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Pharmacological inhibition of syntenin PDZ2 domain impairs breast cancer cell activities and exosome loadifing with syndecan and EpCAM cargo. J Extracell Vesicles, 10, 2020
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7D7S
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![BU of 7d7s by Molmil](/molmil-images/mine/7d7s) | |
3H0H
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![BU of 3h0h by Molmil](/molmil-images/mine/3h0h) | |
1GWS
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![BU of 1gws by Molmil](/molmil-images/mine/1gws) | |
3H0F
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![BU of 3h0f by Molmil](/molmil-images/mine/3h0f) | Crystal structure of the human Fyn SH3 R96W mutant | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Proto-oncogene tyrosine-protein kinase Fyn | Authors: | Ponchon, L, Hoh, F, Labesse, G, Dumas, C, Arold, S.T. | Deposit date: | 2009-04-09 | Release date: | 2010-04-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Synergy and allostery in ligand binding by HIV-1 Nef. Biochem.J., 478, 2021
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3H0I
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6IPY
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![BU of 6ipy by Molmil](/molmil-images/mine/6ipy) | |
4OD8
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![BU of 4od8 by Molmil](/molmil-images/mine/4od8) | Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit D4 in complex with the A20 N-terminus | Descriptor: | DNA polymerase processivity factor component A20, GLYCEROL, SULFATE ION, ... | Authors: | Contesto-Richefeu, C, Tarbouriech, N, Brazzolotto, X, Burmeister, W.P, Iseni, F. | Deposit date: | 2014-01-10 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit d4 in complex with the a20 N-terminal domain. Plos Pathog., 10, 2014
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4ODA
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![BU of 4oda by Molmil](/molmil-images/mine/4oda) | Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit D4 in complex with the A20 N-terminus | Descriptor: | DNA polymerase processivity factor component A20, GLYCEROL, SULFATE ION, ... | Authors: | Contesto-Richefeu, C, Tarbouriech, N, Brazzolotto, X, Burmeister, W.P, Iseni, F. | Deposit date: | 2014-01-10 | Release date: | 2014-03-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of the vaccinia virus DNA polymerase holoenzyme subunit d4 in complex with the a20 N-terminal domain. Plos Pathog., 10, 2014
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1NL1
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![BU of 1nl1 by Molmil](/molmil-images/mine/1nl1) | BOVINE PROTHROMBIN FRAGMENT 1 IN COMPLEX WITH CALCIUM ION | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Huang, M, Huang, G, Furie, B, Seaton, B, Furie, B.C. | Deposit date: | 2003-01-06 | Release date: | 2003-09-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis of membrane binding by Gla domains of vitamin K-dependent proteins. Nat.Struct.Biol., 10, 2003
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1NL2
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![BU of 1nl2 by Molmil](/molmil-images/mine/1nl2) | BOVINE PROTHROMBIN FRAGMENT 1 IN COMPLEX WITH CALCIUM AND LYSOPHOSPHOTIDYLSERINE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Huang, M, Huang, G, Furie, B, Seaton, B, Furie, B.C. | Deposit date: | 2003-01-06 | Release date: | 2003-09-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of membrane binding by Gla domains of vitamin K-dependent proteins. Nat.Struct.Biol., 10, 2003
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5H3J
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6FO5
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![BU of 6fo5 by Molmil](/molmil-images/mine/6fo5) | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | Authors: | Raux, B, Betzi, S. | Deposit date: | 2018-02-06 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach. J. Med. Chem., 61, 2018
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6FNX
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![BU of 6fnx by Molmil](/molmil-images/mine/6fnx) | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 | Descriptor: | 1,2-ETHANEDIOL, 7-ethyl-3-(phenylmethyl)purine-2,6-dione, Bromodomain-containing protein 4 | Authors: | Raux, B, Betzi, S. | Deposit date: | 2018-02-05 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach. J. Med. Chem., 61, 2018
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