6ACR
 
 | | Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 | | Descriptor: | Activin receptor type-1, N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine, SULFATE ION | | Authors: | Sakai, N, Mishima-Tsumagari, C, Matsumoto, T, Shirouzu, M. | | Deposit date: | 2018-07-27 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Bis-Heteroaryl Pyrazoles: Identification of Orally Bioavailable Inhibitors of Activin Receptor-Like Kinase-2 (R206H).
Chem. Pharm. Bull., 67, 2019
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4UV7
 | | The complex structure of extracellular domain of EGFR and GC1118A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, EPIDERMAL GROWTH FACTOR RECEPTOR, ... | | Authors: | Yoo, J.H, Cho, H.S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Gc1118, an Anti-Egfr Antibody with a Distinct Binding Epitope and Superior Inhibitory Activity Against High-Affinity Egfr Ligands.
Mol.Cancer Ther., 15, 2016
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4ML7
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4MIR
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6ICI
 | | Crystal structure of human MICAL3 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, [F-actin]-monooxygenase MICAL3 | | Authors: | Hwang, K.Y, Kim, J.S. | | Deposit date: | 2018-09-06 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and kinetic insights into flavin-containing monooxygenase and calponin-homology domains in human MICAL3.
Iucrj, 7, 2020
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6VI4
 | | Nanobody-Enabled Monitoring of Kappa Opioid Receptor States | | Descriptor: | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, CHOLESTEROL, Kappa opioid receptor, ... | | Authors: | Che, T, Roth, B.L. | | Deposit date: | 2020-01-11 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Nanobody-enabled monitoring of kappa opioid receptor states.
Nat Commun, 11, 2020
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8T52
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8T5A
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8A1P
 | | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor BI-D | | Descriptor: | (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Singer, M.R, Pye, V.E, Cook, N.J, Cherepanov, P. | | Deposit date: | 2022-06-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function.
Mbio, 14, 2023
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8A1Q
 | | HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor STP0404 (Pirmitegravir) | | Descriptor: | (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid, 1,2-ETHANEDIOL, Integrase, ... | | Authors: | Singer, M.R, Pye, V.E, Cook, N.J, Cherepanov, P. | | Deposit date: | 2022-06-01 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function.
Mbio, 14, 2023
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1A57
 | | THE THREE-DIMENSIONAL STRUCTURE OF A HELIX-LESS VARIANT OF INTESTINAL FATTY ACID BINDING PROTEIN, NMR, 20 STRUCTURES | | Descriptor: | INTESTINAL FATTY ACID-BINDING PROTEIN | | Authors: | Steele, R.A, Emmert, D.A, Kao, J, Hodsdon, M.E, Frieden, C, Cistola, D.P. | | Deposit date: | 1998-02-20 | | Release date: | 1998-05-27 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The three-dimensional structure of a helix-less variant of intestinal fatty acid-binding protein.
Protein Sci., 7, 1998
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4WVT
 | | Crystal structure of XIAP-BIR2 domain complexed with ligand bound | | Descriptor: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Pokross, M.E. | | Deposit date: | 2014-11-07 | | Release date: | 2015-03-04 | | Last modified: | 2015-04-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
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4WVU
 | | CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND BOUND | | Descriptor: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ... | | Authors: | Pokross, M.E. | | Deposit date: | 2014-11-07 | | Release date: | 2015-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
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4WVS
 | | Crystal structure of XIAP-BIR2 domain complexed with (S)-3-(4-methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(methylamino)propanamido)pent-4-ynoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)propanoic acid | | Descriptor: | 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ... | | Authors: | Pokross, M.E. | | Deposit date: | 2014-11-07 | | Release date: | 2015-05-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
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9BCG
 | | Myeloid cell leukemia-1 (Mcl-1) complexed with compound | | Descriptor: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Zhao, B, Fesik, S.W. | | Deposit date: | 2024-04-09 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor that Demonstrates Potent in Vivo Activities in Mouse Models of Hematological and Solid Tumors
J.Med.Chem., 2024
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6Q0D
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00384414-01 AT 2.05 A RESOLUTION | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | Authors: | Dranow, D.M, Davies, D.R. | | Deposit date: | 2019-08-01 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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6Q13
 | | CRYSTAL STRUCTURE OF LDHA IN COMPLEX WITH COMPOUND NCGC00420737-09 AT 2.00 A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ... | | Authors: | Davies, D.R, Dranow, D.M. | | Deposit date: | 2019-08-02 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties.
J.Med.Chem., 63, 2020
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2WL3
 | | crystal structure of catechol 2,3-dioxygenase | | Descriptor: | CALCIUM ION, CATECHOL 2,3-DIOXYGENASE, FE (III) ION, ... | | Authors: | Cho, H.J, Kim, K.J, Kang, B.S. | | Deposit date: | 2009-06-21 | | Release date: | 2010-09-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Substrate-Binding Mechanism of a Type I Extradiol Dioxygenase.
J.Biol.Chem., 285, 2010
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2WL9
 | | Crystal structure of catechol 2,3-dioxygenase | | Descriptor: | 3-METHYLCATECHOL, CATECHOL 2,3-DIOXYGENASE, FE (III) ION, ... | | Authors: | Cho, H.J, Kim, K.J, Kang, B.S. | | Deposit date: | 2009-06-23 | | Release date: | 2010-09-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Substrate-Binding Mechanism of a Type I Extradiol Dioxygenase.
J.Biol.Chem., 285, 2010
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7F1W
 | | X-ray crystal structure of visual arrestin complexed with inositol hexaphosphate | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, S-arrestin | | Authors: | Kang, M, Jang, K, Eger, B.T, Ernst, O.P, Choe, H.W, Kim, Y.J. | | Deposit date: | 2021-06-10 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.097 Å) | | Cite: | Structural evidence for visual arrestin priming via complexation of phosphoinositols.
Structure, 30, 2022
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7F1X
 | | X-ray crystal structure of visual arrestin complexed with inositol 1,4,5-triphosphate | | Descriptor: | 1,2-ETHANEDIOL, D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE, PENTANEDIAL, ... | | Authors: | Jang, K, Kang, M, Eger, B.T, Choe, H.W, Ernst, O.P, Kim, Y.J. | | Deposit date: | 2021-06-10 | | Release date: | 2021-10-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural evidence for visual arrestin priming via complexation of phosphoinositols.
Structure, 30, 2022
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8W77
 | | Human Consensus Olfactory Receptor OR52c in apo state, OR52c only | | Descriptor: | Human Consensus Olfactory Receptor OR52c in apo state, receptor only,Soluble cytochrome b562 | | Authors: | Choi, C.W, Bae, J, Choi, H.-J, Kim, J. | | Deposit date: | 2023-08-30 | | Release date: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.61 Å) | | Cite: | Understanding the molecular mechanisms of odorant binding and activation of the human OR52 family.
Nat Commun, 14, 2023
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8R3Z
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8V6U
 | | 5HT2AR-miniGq heterotrimer in complex with a novel agonist obtained from large scale docking | | Descriptor: | 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol, 5-hydroxytryptamine receptor 2A, G protein alpha-subunit q (Gi2-mini-Gq chimera), ... | | Authors: | Gumpper, R.H, Wang, L, Kapolka, N, Skiniotis, G, Roth, B.L. | | Deposit date: | 2023-12-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | AlphaFold2 structures guide prospective ligand discovery.
Science, 384, 2024
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8HTI
 | | Human Consensus Olfactory Receptor OR52c in Complex with Octanoic Acid (OCA) and G Protein | | Descriptor: | Consensus Olfactory Receptor OR52c, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Choi, C.W, Bae, J, Choi, H.-J, Kim, J. | | Deposit date: | 2022-12-21 | | Release date: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Understanding the molecular mechanisms of odorant binding and activation of the human OR52 family.
Nat Commun, 14, 2023
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