8TBN
 
 | | Tricomplex of RMC-7977, KRAS G12S, and CypA | | Descriptor: | (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Tomlinson, A.C.A, Chen, A, Knox, J.E, Yano, J.K. | | Deposit date: | 2023-06-28 | | Release date: | 2024-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Nature, 629, 2024
|
|
8T6L
 | | Cryo-EM structure of rat cardiac sodium channel NaV1.5 with batrachotoxin analog BTX-B | | Descriptor: | (1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, ... | | Authors: | Tonggu, L, Wisedchaisri, G, Gamal El-Din, T.M, Zheng, N, Catterall, W.A. | | Deposit date: | 2023-06-16 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Dual receptor-sites reveal the structural basis for hyperactivation of sodium channels by poison-dart toxin batrachotoxin.
Nat Commun, 15, 2024
|
|
3INW
 | | HSP90 N-TERMINAL DOMAIN with pochoxime A | | Descriptor: | (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime], DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | | Authors: | Korndoerfer, I.P. | | Deposit date: | 2009-08-13 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Inhibition of HSP90 with pochoximes: SAR and structure-based insights.
Chembiochem, 10, 2009
|
|
7C7V
 | | Vitamin D3 receptor/lithochoric acid derivative complex | | Descriptor: | (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Masuno, H, Numoto, N, Kagechika, H, Ito, N. | | Deposit date: | 2020-05-26 | | Release date: | 2021-01-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lithocholic Acid Derivatives as Potent Vitamin D Receptor Agonists.
J.Med.Chem., 64, 2021
|
|
3INX
 | | HSP90 N-TERMINAL DOMAIN with pochoxime B | | Descriptor: | (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime], DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha | | Authors: | Korndoerfer, I.P. | | Deposit date: | 2009-08-13 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Inhibition of HSP90 with pochoximes: SAR and structure-based insights.
Chembiochem, 10, 2009
|
|
1YJC
 | | SUBTILISIN BPN' 8397+1 (E.C. 3.4.21.14) (MUTANT WITH MET 50 REPLACED BY PHE, ASN 76 REPLACED BY ASP, GLY 169 REPLACED BY ALA, GLN 206 REPLACED BY CYS, ASN 218 REPLACED BY SER AND LYS 256 REPLACED BY TYR) (M50F, N76D, G169A, Q206C, N218S, AND K256Y) IN 50% DIMETHYLFORMAMIDE | | Descriptor: | CALCIUM ION, SUBTILISIN 8397+1 | | Authors: | Kidd, R.D, Farber, G.K. | | Deposit date: | 1996-01-16 | | Release date: | 1996-07-11 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Breaking the low barrier hydrogen bond in a serine protease.
Protein Sci., 8, 1999
|
|
1YJA
 | | SUBTILISIN BPN' 8397+1 (E.C. 3.4.21.14) (MUTANT WITH MET 50 REPLACED BY PHE, ASN 76 REPLACED BY ASP, GLY 169 REPLACED BY ALA, GLN 206 REPLACED BY CYS, ASN 218 REPLACED BY SER AND LYS 256 REPLACED BY TYR) (M50F, N76D, G169A, Q206C, N218S, AND K256Y) IN 20% DIMETHYLFORMAMIDE | | Descriptor: | CALCIUM ION, SUBTILISIN 8397+1 | | Authors: | Kidd, R.D, Farber, G.K. | | Deposit date: | 1996-01-16 | | Release date: | 1996-07-11 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Breaking the low barrier hydrogen bond in a serine protease.
Protein Sci., 8, 1999
|
|
7C7W
 | | Vitamin D3 receptor/lithochoric acid derivative complex | | Descriptor: | (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, FORMIC ACID, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Masuno, H, Numoto, N, Kagechika, H, Ito, N. | | Deposit date: | 2020-05-26 | | Release date: | 2021-01-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Lithocholic Acid Derivatives as Potent Vitamin D Receptor Agonists.
J.Med.Chem., 64, 2021
|
|
2A5I
 | | Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in the space group C2 | | Descriptor: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 1,2-ETHANEDIOL, 3C-like peptidase, ... | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N. | | Deposit date: | 2005-06-30 | | Release date: | 2005-10-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
|
|
7CFN
 | | Cryo-EM structure of the INT-777-bound GPBAR-Gs complex | | Descriptor: | (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid, CHOLESTEROL, G-protein coupled bile acid receptor 1, ... | | Authors: | Yang, F, Mao, C, Guo, L, Lin, J, Ming, Q, Xiao, P, Wu, X, Shen, Q, Guo, S, Shen, D, Lu, R, Zhang, L, Huang, S, Ping, Y, Zhang, C, Ma, C, Zhang, K, Liang, X, Shen, Y, Nan, F, Yi, F, Luca, V, Zhou, J, Jiang, C, Sun, J, Xie, X, Yu, X, Zhang, Y. | | Deposit date: | 2020-06-27 | | Release date: | 2020-09-09 | | Last modified: | 2021-04-07 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of GPBAR activation and bile acid recognition.
Nature, 587, 2020
|
|
3W55
 | | The structure of ERK2 in complex with FR148083 | | Descriptor: | (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Mitogen-activated protein kinase 1 | | Authors: | Ohori, M, Kinoshita, T. | | Deposit date: | 2013-01-21 | | Release date: | 2013-02-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Role of a cysteine residue in the active site of ERK and the MAPKK family
Biochem.Biophys.Res.Commun., 353, 2007
|
|
2A5K
 | | Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in space group P212121 | | Descriptor: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 3C-like peptidase | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N. | | Deposit date: | 2005-06-30 | | Release date: | 2005-10-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
|
|
5M7J
 | | Blastochloris viridis photosynthetic reaction center structure using best crystal approach | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | | Deposit date: | 2016-10-28 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Asymmetry in serial femtosecond crystallography data.
Acta Crystallogr A Found Adv, 73, 2017
|
|
5M7K
 | | Blastochloris viridis photosynthetic reaction center - RC_vir_xfel | | Descriptor: | (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE, 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL A, ... | | Authors: | Sharma, A.S, Johansson, L, Dunevall, E, Wahlgren, W.Y, Neutze, R, Katona, G. | | Deposit date: | 2016-10-28 | | Release date: | 2017-02-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Asymmetry in serial femtosecond crystallography data.
Acta Crystallogr A Found Adv, 73, 2017
|
|
3JAF
 | | Structure of alpha-1 glycine receptor by single particle electron cryo-microscopy, glycine/ivermectin-bound state | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycine receptor subunit alphaZ1 | | Authors: | Du, J, Lu, W, Wu, S.P, Cheng, Y.F, Gouaux, E. | | Deposit date: | 2015-06-08 | | Release date: | 2015-09-09 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Glycine receptor mechanism elucidated by electron cryo-microscopy.
Nature, 526, 2015
|
|
3WQJ
 | | Crystal structure of archaerhodopsin-2 at 1.8 angstrom resolution | | Descriptor: | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE, 2,3-DI-PHYTANYL-GLYCEROL, ... | | Authors: | Kouyama, T. | | Deposit date: | 2014-01-27 | | Release date: | 2014-10-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of archaerhodopsin-2 at 1.8 angstrom resolution.
Acta Crystallogr.,Sect.D, 70, 2014
|
|
1Z5X
 | | hemipteran ecdysone receptor ligand-binding domain complexed with ponasterone A | | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor ligand binding domain, PHOSPHATE ION, ... | | Authors: | Carmichael, J.A, Lawrence, M.C, Graham, L.D, Pilling, P.A, Epa, V.C, Noyce, L, Lovrecz, G, Winkler, D.A, Pawlak-Skrzecz, A. | | Deposit date: | 2005-03-21 | | Release date: | 2005-04-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | The X-ray structure of a hemipteran ecdysone receptor ligand-binding domain: comparison with a lepidopteran ecdysone receptor ligand-binding domain and implications for insecticide design.
J.Biol.Chem., 280, 2005
|
|
3ZLU
 | | Crystal structure of mouse acetylcholinesterase in complex with cyclosarin | | Descriptor: | (2-hydroxyethoxy)acetaldehyde, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, ACETYLCHOLINESTERASE | | Authors: | Artursson, E, Andersson, P.O, Akfur, C, Linusson, A, Borjegren, S, Ekstrom, F. | | Deposit date: | 2013-02-04 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Catalytic-Site Conformational Equilibrium in Nerve-Agent Adducts of Acetylcholinesterase; Possible Implications for the Hi-6 Antidote Substrate Specificity.
Biochem.Pharmacol., 85, 2013
|
|
2A4Q
 | | HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound. | | Descriptor: | (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ... | | Authors: | Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V. | | Deposit date: | 2005-06-29 | | Release date: | 2006-07-04 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
|
|
8TVT
 | | Structure of human Cysteine desulfurase Nfs1 with L-propargylglycine bound to active site PLP in complex with ISD11, Acp1 and ISCU2 | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, ... | | Authors: | Cygler, M, Boniecki, M.T. | | Deposit date: | 2023-08-18 | | Release date: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D-Cysteine impairs tumor growth by inhibiting cysteine desulfurase NFS1
To Be Published
|
|
5M0O
 | | Crystal structure of cytochrome P450 OleT H85Q in complex with arachidonic acid | | Descriptor: | 5,8,11,14,17-EICOSAPENTAENOIC ACID, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Tee, K.L, Munro, A, Matthews, S, Leys, D, Levy, C. | | Deposit date: | 2016-10-05 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE.
J. Biol. Chem., 292, 2017
|
|
3L30
 | | Crystal structure of porcine pancreatic phospholipase A2 complexed with dihydroxyberberine | | Descriptor: | 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-9,10-diol, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Naveen, C, Prasanth, G.K, Abhilash, J, Pradeep, M, Ponnuraj, K, Sadasivan, C, Haridas, M. | | Deposit date: | 2009-12-16 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of porcine pancreatic phospholipase A2 complexed with dihydroxyberberine
To be Published
|
|
3JVK
 | | Crystal structure of bromodomain 1 of mouse Brd4 in complex with histone H3-K(ac)14 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, histone H3.3 peptide | | Authors: | Vollmuth, F, Blankenfeldt, W, Geyer, M. | | Deposit date: | 2009-09-17 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of the Dual Bromodomains of the P-TEFb-activating Protein Brd4 at Atomic Resolution
J.Biol.Chem., 284, 2009
|
|
3K1E
 | | Crystal structure of odorant binding protein 1 (AaegOBP1) from Aedes aegypti | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Leite, N.R, Krogh, R, Leal, W.S, Iulek, J, Oliva, G. | | Deposit date: | 2009-09-27 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of an odorant-binding protein from the mosquito Aedes aegypti suggests a binding pocket covered by a pH-sensitive "Lid".
Plos One, 4, 2009
|
|
4ACU
 | | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 | | Descriptor: | (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | | Deposit date: | 2011-12-19 | | Release date: | 2012-02-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
|
|
