2WEP
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2VSF
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![BU of 2vsf by Molmil](/molmil-images/mine/2vsf) | Structure of XPD from Thermoplasma acidophilum | Descriptor: | CALCIUM ION, DNA REPAIR HELICASE RAD3 RELATED PROTEIN, IRON/SULFUR CLUSTER | Authors: | Kuper, J, Wolski, S.C, Truglio, J.J, Kisker, C. | Deposit date: | 2008-04-23 | Release date: | 2008-07-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of the Fes Cluster-Containing Nucleotide Excision Repair Helicase Xpd. Plos Biol., 6, 2008
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6GQ3
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![BU of 6gq3 by Molmil](/molmil-images/mine/6gq3) | Human asparagine synthetase (ASNS) in complex with 6-diazo-5-oxo-L-norleucine (DON) at 1.85 A resolution | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-OXO-L-NORLEUCINE, ... | Authors: | Zhu, W, Radadiya, A, Bisson, C, Jin, Y, Nordin, B.E, Imasaki, T, Wenzel, S, Sedelnikova, S.E, Berry, A.H, Nomanbhoy, T.K, Kozarich, J.W, Takagi, Y, Rice, D.W, Richards, N.G.J. | Deposit date: | 2018-06-07 | Release date: | 2019-09-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | High-resolution crystal structure of human asparagine synthetase enables analysis of inhibitor binding and selectivity. Commun Biol, 2, 2019
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5EPH
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![BU of 5eph by Molmil](/molmil-images/mine/5eph) | Crystal structure of extended-spectrum beta-lactamase BEL-1 in complex with Imipenem | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Beta-lactamase, CHLORIDE ION, ... | Authors: | Pozzi, C, Benvenuti, M, De Luca, F, Docquier, J.D, Mangani, S. | Deposit date: | 2015-11-11 | Release date: | 2016-09-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Crystal Structure of the Pseudomonas aeruginosa BEL-1 Extended-Spectrum beta-Lactamase and Its Complexes with Moxalactam and Imipenem. Antimicrob.Agents Chemother., 60, 2016
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8A7I
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![BU of 8a7i by Molmil](/molmil-images/mine/8a7i) | Crystal structure of BRD9 bromodomain in complex with compound EA-89 | Descriptor: | Bromodomain-containing protein 9, ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide | Authors: | Faller, M, Zink, F. | Deposit date: | 2022-06-21 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | BRD9 degraders as chemosensitizers in acute leukemia and multiple myeloma. Blood Cancer J, 12, 2022
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2X6D
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![BU of 2x6d by Molmil](/molmil-images/mine/2x6d) | Aurora-A bound to an inhibitor | Descriptor: | 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-02-17 | Release date: | 2010-07-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate. J. Med. Chem., 53, 2010
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7UK2
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![BU of 7uk2 by Molmil](/molmil-images/mine/7uk2) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390 | Descriptor: | Hdac6 protein, N-hydroxy-4-{[(propan-2-yl)(2,3,4,5-tetrafluorobenzene-1-sulfonyl)amino]methyl}benzamide, POTASSIUM ION, ... | Authors: | Erdogan, F, Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2022-03-31 | Release date: | 2022-11-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | High Efficacy and Drug Synergy of HDAC6-Selective Inhibitor NN-429 in Natural Killer (NK)/T-Cell Lymphoma. Pharmaceuticals, 15, 2022
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4ACD
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![BU of 4acd by Molmil](/molmil-images/mine/4acd) | GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-15 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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4ACH
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![BU of 4ach by Molmil](/molmil-images/mine/4ach) | GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-15 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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3UG9
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![BU of 3ug9 by Molmil](/molmil-images/mine/3ug9) | Crystal Structure of the Closed State of Channelrhodopsin | Descriptor: | Archaeal-type opsin 1, Archaeal-type opsin 2, OLEIC ACID, ... | Authors: | Kato, H.E, Ishitani, R, Nureki, O. | Deposit date: | 2011-11-02 | Release date: | 2012-01-25 | Last modified: | 2017-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of the channelrhodopsin light-gated cation channel Nature, 482, 2012
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4BLD
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![BU of 4bld by Molmil](/molmil-images/mine/4bld) | Crystal structure of a human Suppressor of fused (SUFU)-GLI3p complex | Descriptor: | MALTOSE-BINDING PERIPLASMIC PROTEIN, SUPPRESSOR OF FUSED HOMOLOG, TRANSCRIPTIONAL ACTIVATOR GLI3, ... | Authors: | Cherry, A.L, Finta, C, Karlstrom, M, De Sanctis, D, Toftgard, R, Jovine, L. | Deposit date: | 2013-05-02 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.802 Å) | Cite: | Structural Basis of Sufu-GLI Interaction in Hedgehog Signalling Regulation Acta Crystallogr.,Sect.D, 69, 2013
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8AAK
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![BU of 8aak by Molmil](/molmil-images/mine/8aak) | 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
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8AAP
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![BU of 8aap by Molmil](/molmil-images/mine/8aap) | 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
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8AAO
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![BU of 8aao by Molmil](/molmil-images/mine/8aao) | 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
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8AAI
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![BU of 8aai by Molmil](/molmil-images/mine/8aai) | 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
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4BL8
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![BU of 4bl8 by Molmil](/molmil-images/mine/4bl8) | Crystal structure of full-length human Suppressor of fused (SUFU) | Descriptor: | MALTOSE-BINDING PERIPLASMIC PROTEIN, SUPPRESSOR OF FUSED HOMOLOG, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Karlstrom, M, Finta, C, Cherry, A.L, Toftgard, R, Jovine, L. | Deposit date: | 2013-05-02 | Release date: | 2013-11-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Structural Basis of Sufu-GLI Interaction in Hedgehog Signalling Regulation Acta Crystallogr.,Sect.D, 69, 2013
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4ACG
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![BU of 4acg by Molmil](/molmil-images/mine/4acg) | GSK3b in complex with inhibitor | Descriptor: | 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-15 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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4ACC
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![BU of 4acc by Molmil](/molmil-images/mine/4acc) | GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE, DIMETHYL SULFOXIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Xue, Y, Ormo, M. | Deposit date: | 2011-12-14 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines. J. Med. Chem., 55, 2012
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5HFO
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![BU of 5hfo by Molmil](/molmil-images/mine/5hfo) | CRYSTAL STRUCTURE OF OXA-232 BETA-LACTAMASE | Descriptor: | Beta-lactamase, CHLORIDE ION, GLYCEROL, ... | Authors: | Retailleau, P, Oueslati, S, Cisse, C, Nordmann, P, Naas, T, Iorga, B. | Deposit date: | 2016-01-07 | Release date: | 2017-01-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Role of Arginine 214 in the Substrate Specificity of OXA-48. Antimicrob.Agents Chemother., 64, 2020
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3V15
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![BU of 3v15 by Molmil](/molmil-images/mine/3v15) | |
2X6E
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![BU of 2x6e by Molmil](/molmil-images/mine/2x6e) | Aurora-A bound to an inhibitor | Descriptor: | 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-02-17 | Release date: | 2010-07-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate. J. Med. Chem., 53, 2010
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3UDV
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![BU of 3udv by Molmil](/molmil-images/mine/3udv) | Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1C | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine, ACETATE ION | Authors: | Shaw, G, Shi, G, Ji, X. | Deposit date: | 2011-10-28 | Release date: | 2012-01-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Bisubstrate analogue inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase: New design with improved properties. Bioorg.Med.Chem., 20, 2012
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4ABJ
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![BU of 4abj by Molmil](/molmil-images/mine/4abj) | Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (IcA)SFTI-1(1,14), that was 1,5-disubstituted with 1,2,3- trizol to mimic a cis amide bond | Descriptor: | CALCIUM ION, CATIONIC TRYPSIN, DIMETHYLFORMAMIDE, ... | Authors: | Schmelz, S, Empting, M, Tischler, M, Nasu, D, Heinz, D, Kolmar, H. | Deposit date: | 2011-12-08 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Braces for the Peptide Backbone: Insights Into Structure-Activity Relation-Ships of Protease Inhibitor Mimics with Locked Amide Conformations Angew.Chem.Int.Ed.Engl., 51, 2012
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4ABI
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![BU of 4abi by Molmil](/molmil-images/mine/4abi) | Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (PtA)SFTI-1(1,14), that was 1,4-disubstituted with a 1,2,3- trizol to mimic a trans amide bond | Descriptor: | CALCIUM ION, CATIONIC TRYPSIN, DIMETHYLFORMAMIDE, ... | Authors: | Schmelz, S, Empting, M, Tischler, M, Nasu, D, Heinz, D, Kolmar, H. | Deposit date: | 2011-12-08 | Release date: | 2012-03-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Braces for the Peptide Backbone: Insights Into Structure-Activity Relation-Ships of Protease Inhibitor Mimics with Locked Amide Conformations Angew.Chem.Int.Ed.Engl., 51, 2012
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2XX4
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![BU of 2xx4 by Molmil](/molmil-images/mine/2xx4) | Macrolactone Inhibitor bound to HSP90 N-term | Descriptor: | (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | Deposit date: | 2010-11-08 | Release date: | 2011-11-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.199 Å) | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies. Acs Chem.Biol., 6, 2011
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