8QW6
 
 | | Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Zollman, D, Farnaby, W, Ciulli, A. | | Deposit date: | 2023-10-18 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeting cancer with small-molecule pan-KRAS degraders.
Science, 385, 2024
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6QI4
 | | NCS-1 bound to a ligand | | Descriptor: | 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Sanchez-Barrena, M.J, Blanco-Gabella, P. | | Deposit date: | 2019-01-17 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library.
Nat Commun, 10, 2019
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4UVH
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 10 | | Descriptor: | ACETATE ION, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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1UGW
 | | Crystal structure of jacalin- Gal complex | | Descriptor: | Agglutinin alpha chain, Agglutinin alpha-chain, Agglutinin beta-3 chain, ... | | Authors: | Jeyaprakash, A.A, Katiyar, S, Swaminathan, C.P, Sekar, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-06-22 | | Release date: | 2003-09-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of the Carbohydrate Specificities of Jacalin: An X-ray and Modeling Study
J.MOL.BIOL., 332, 2003
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1UH1
 | | Crystal structure of jacalin- GalNAc-beta(1-3)-Gal-alpha-O-Me complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-methyl alpha-D-galactopyranoside, Agglutinin alpha chain, Agglutinin beta-3 chain, ... | | Authors: | Jeyaprakash, A.A, Katiyar, S, Swaminathan, C.P, Sekar, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-06-23 | | Release date: | 2003-09-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis of the Carbohydrate Specificities of Jacalin: An X-ray and Modeling Study
J.MOL.BIOL., 332, 2003
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1UH0
 | | Crystal structure of jacalin- Me-alpha-GalNAc complex | | Descriptor: | Agglutinin alpha chain, Agglutinin beta-3 chain, methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside | | Authors: | Jeyaprakash, A.A, Katiyar, S, Swaminathan, C.P, Sekar, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-06-23 | | Release date: | 2003-09-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural Basis of the Carbohydrate Specificities of Jacalin: An X-ray and Modeling Study
J.MOL.BIOL., 332, 2003
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1UGY
 | | Crystal structure of jacalin- mellibiose (Gal-alpha(1-6)-Glc) complex | | Descriptor: | Agglutinin alpha chain, Agglutinin beta-3 chain, alpha-D-galactopyranose-(1-6)-alpha-D-glucopyranose, ... | | Authors: | Jeyaprakash, A.A, Katiyar, S, Swaminathan, C.P, Sekar, K, Surolia, A, Vijayan, M. | | Deposit date: | 2003-06-23 | | Release date: | 2003-09-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis of the Carbohydrate Specificities of Jacalin: An X-ray and Modeling Study
J.MOL.BIOL., 332, 2003
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5JY3
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7MBO
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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3AJA
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6T3L
 | | PAS-GAF fragment from Deinococcus radiodurans phytochrome in dark state | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome | | Authors: | Claesson, E, Takala, H, Yuan Wahlgren, W, Pandey, S, Schmidt, M, Westenhoff, S. | | Deposit date: | 2019-10-11 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser.
Elife, 9, 2020
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6T3U
 | | PAS-GAF fragment from Deinococcus radiodurans phytochrome 1ps after photoexcitation | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome | | Authors: | Claesson, E, Takala, H, Yuan Wahlgren, W, Pandey, S, Schmidt, M, Westenhoff, S. | | Deposit date: | 2019-10-11 | | Release date: | 2020-04-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser.
Elife, 9, 2020
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4D25
 | | Crystal structure of the Bombyx mori Vasa helicase (E339Q) in complex with RNA and AMPPNP | | Descriptor: | 5'-R(*UP*GP*AP*CP*AP*UP)-3', BMVLG PROTEIN, GLYCEROL, ... | | Authors: | Spinelli, P, Pillai, R.S, Kadlec, J, Cusack, S. | | Deposit date: | 2014-05-07 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | RNA Clamping by Vasa Assembles a Pirna Amplifier Complex on Transposon Transcripts.
Cell(Cambridge,Mass.), 157, 2014
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4D26
 | | Crystal structure of the Bombyx mori Vasa helicase (E339Q) in complex with RNA,ADP and Pi | | Descriptor: | 5'-R(*UP*GP*AP*CP*AP*UP)-3', ADENOSINE-5'-DIPHOSPHATE, BMVLG PROTEIN, ... | | Authors: | Spinelli, P, Pillai, R.S, Kadlec, J, Cusack, S. | | Deposit date: | 2014-05-07 | | Release date: | 2014-06-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | RNA Clamping by Vasa Assembles a Pirna Amplifier Complex on Transposon Transcripts.
Cell(Cambridge,Mass.), 157, 2014
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6FO9
 | | Vitamin D nuclear receptor complex 2 | | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2018-02-06 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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6FOD
 | | Vitamin D nuclear receptor complex 1 | | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2018-02-07 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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4QXM
 | | Crystal structure of the InhA:GSK_SB713 complex | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], N-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Gulten, G, Sacchettini, J.C. | | Deposit date: | 2014-07-21 | | Release date: | 2015-07-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.196 Å) | | Cite: | N-Benzyl-4-((heteroaryl)methyl)benzamides: A New Class of Direct NADH-Dependent 2-trans Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors with Antitubercular Activity.
Chemmedchem, 11, 2016
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6FO7
 | | Vitamin D nuclear receptor complex 3 | | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2018-02-06 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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6FOB
 | | Vitamin D receptor complex 5 | | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2018-02-06 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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6FO8
 | | Vitamin D nuclear receptor complex 4 | | Descriptor: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2018-02-06 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Aromatic-Based Design of Highly Active and Noncalcemic Vitamin D Receptor Agonists.
J. Med. Chem., 61, 2018
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4UVI
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | | Descriptor: | 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVD
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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2OWQ
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6EST
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6W50
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2020-03-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
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