6TH4
 
 | | Tubulin-inhibitor complex | | Descriptor: | 1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Varela, P.F, Gigant, B. | | Deposit date: | 2019-11-18 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.121 Å) | | Cite: | B-nor-methylene Colchicinoid PT-100 Selectively Induces Apoptosis in Multidrug-Resistant Human Cancer Cells via an Intrinsic Pathway in a Caspase-Independent Manner
Acs Omega, 7, 2022
|
|
6T6X
 | | Structure of the Bottromycin epimerase BotH in complex with substrate | | Descriptor: | (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid, BotH | | Authors: | Koehnke, J, Sikandar, A. | | Deposit date: | 2019-10-20 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes.
Nat.Chem.Biol., 16, 2020
|
|
7FZM
 | | Crystal Structure of human FABP4 in complex with N-(2,4-dichlorophenyl)-2-(2,6-dihydroxypyrimidin-4-yl)acetamide | | Descriptor: | Fatty acid-binding protein, adipocyte, N-(2,4-dichlorophenyl)-2-(2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl)acetamide, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Obst-Sander, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
|
|
7FXA
 | | Crystal Structure of human FABP4 in complex with 6-bromo-4-hexyl-2-oxo-1,3-dihydroquinoline-4-carboxylic acid | | Descriptor: | (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Hofheinz, W, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Structure of a human FABP4 complex
To be published
|
|
6BMQ
 | | Crystal structure of Arabidopsis Dehydroquinate dehydratase-shikimate dehydrogenase (T381G mutant) in complex with tartrate and shikimate | | Descriptor: | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, Bifunctional 3-dehydroquinate dehydratase/shikimate dehydrogenase, chloroplastic, ... | | Authors: | Christendat, D, Peek, J. | | Deposit date: | 2017-11-15 | | Release date: | 2018-09-26 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.077 Å) | | Cite: | Structural and biochemical approaches uncover multiple evolutionary trajectories of plant quinate dehydrogenases.
Plant J., 2018
|
|
6H4F
 | | TarP-3RboP | | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Guo, Y, Stehle, T. | | Deposit date: | 2018-07-21 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
|
|
4NGT
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor | | 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: | Tykvart, J, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
|
|
6H6X
 | | Structure of an evolved dimeric form of the UbiD-class enzyme HmfF from Pelotomaculum thermopropionicum in complex with prFMN | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, 3-polyprenyl-4-hydroxybenzoate decarboxylase and related decarboxylases, CALCIUM ION, ... | | Authors: | Payne, K.A.P, Leys, D. | | Deposit date: | 2018-07-30 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Enzymatic Carboxylation of 2-Furoic Acid Yields 2,5-Furandicarboxylic Acid (FDCA).
Acs Catalysis, 9, 2019
|
|
6RRI
 | | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Gloeckner, S, Heine, A, Klebe, G. | | Deposit date: | 2019-05-18 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
|
|
6H4M
 | | TarP-UDP-GlcNAc-3RboP | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Probable ss-1,3-N-acetylglucosaminyltransferase, ... | | Authors: | Guo, Y, Stehle, T. | | Deposit date: | 2018-07-22 | | Release date: | 2018-09-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Nature, 563, 2018
|
|
6VXE
 | |
6QE8
 | | Crystal structure of Aspergillus niger GH11 endoxylanase XynA in complex with xylobiose epoxide activity based probe | | Descriptor: | (1~{R},3~{S},4~{R},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4-tetrol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase A, ... | | Authors: | Wu, L, Rowland, R.J, Davies, G.J. | | Deposit date: | 2019-01-07 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Dynamic and Functional Profiling of Xylan-Degrading Enzymes inAspergillusSecretomes Using Activity-Based Probes.
Acs Cent.Sci., 5, 2019
|
|
4GUK
 | | New crystal form structure of human NCS1 | | Descriptor: | (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YLPHOSPHONI C ACID, 1,2-ETHANEDIOL, 3,6,9,12,15-PENTAOXAHEPTADECANE, ... | | Authors: | Fan, C, Lolis, E. | | Deposit date: | 2012-08-29 | | Release date: | 2013-12-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | new crystal form structure of human NCS1
To be Published
|
|
4NGP
 | | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor | | 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: | Tykvart, J, Pachl, P. | | Deposit date: | 2013-11-02 | | Release date: | 2014-06-18 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
|
|
6W6D
 | | Crystal Structure of Human Protein arginine N-methyltransferase 6 (PRMT6) in complex with SGC6870 inhibitor | | Descriptor: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Halabelian, L, Zeng, H, Dong, A, Jin, J, Shen, Y, Kaniskan, H.U, Hutchinson, A, Seitova, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A First-in-Class, Highly Selective and Cell-Active Allosteric Inhibitor of Protein Arginine Methyltransferase 6.
J.Med.Chem., 64, 2021
|
|
7DUW
 | | Cryo-EM structure of the multiple peptide resistance factor (MprF) loaded with two lysyl-phosphatidylglycerol molecules | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-4-[(1~{R},2~{R},4~{S},5'~{R},6~{R},7~{R},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Song, D.F, Jiao, H.Z, Liu, Z.F. | | Deposit date: | 2021-01-12 | | Release date: | 2021-04-21 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Phospholipid translocation captured in a bifunctional membrane protein MprF.
Nat Commun, 12, 2021
|
|
4H44
 | | 2.70 A Cytochrome b6f Complex Structure From Nostoc PCC 7120 | | Descriptor: | (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ... | | Authors: | Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A. | | Deposit date: | 2012-09-16 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
6QLJ
 | | Crystal structure of F181Q UbiX in complex with an oxidised N5-C1' adduct derived from DMAP | | Descriptor: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, Flavin prenyltransferase UbiX, PHOSPHATE ION, ... | | Authors: | Marshall, S.A, Leys, D. | | Deposit date: | 2019-02-01 | | Release date: | 2019-06-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry.
Nat Commun, 10, 2019
|
|
5JCB
 | | Microtubule depolymerizing agent podophyllotoxin derivative YJTSF1 | | Descriptor: | (5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Guan, Z, Zhao, W, Yin, P. | | Deposit date: | 2016-04-14 | | Release date: | 2017-09-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights into the Inhibition of Tubulin by the Antitumor Agent 4 beta-(1,2,4-triazol-3-ylthio)-4-deoxypodophyllotoxin.
ACS Chem. Biol., 12, 2017
|
|
7DVB
 | | D335N variant of Bt4394 in complex with 6SO3-NAG-oxazoline intermediate | | Descriptor: | 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose, Beta-N-acetylhexosaminidase, [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate | | Authors: | Zhang, Z, He, Y, Jin, Y. | | Deposit date: | 2021-01-13 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mechanistic and Structural Insights into the Specificity and Biological Functions of Bacterial Sulfoglycosidases
Acs Catalysis, 13, 2023
|
|
6QDZ
 | | P38 alpha complex with AR117045 | | Descriptor: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | | Authors: | Brown, D.G, Hurley, C, Irving, S.L. | | Deposit date: | 2019-01-03 | | Release date: | 2020-01-29 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | P38 alpha complex with AR117045
To Be Published
|
|
5JGN
 | | Spin-Labeled T4 Lysozyme Construct I9V1 | | Descriptor: | CHLORIDE ION, Endolysin, PHOSPHATE ION, ... | | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | | Deposit date: | 2016-04-20 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.534 Å) | | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains.
Biochemistry, 55, 2016
|
|
6VTO
 | | Crystal structure of human Galectin-7 in complex with 4-O-beta-D-Galactopyranosyl-D-glucose | | Descriptor: | (2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5, 6-tetrakis(oxidanyl)hexanal, Galectin-7 | | Authors: | Pham, N.T.H, Calmettes, C, Doucet, N. | | Deposit date: | 2020-02-13 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Perturbing dimer interactions and allosteric communication modulates the immunosuppressive activity of human galectin-7.
J.Biol.Chem., 297, 2021
|
|
5JGR
 | | Spin-Labeled T4 Lysozyme Construct K43V1 | | Descriptor: | CHLORIDE ION, Endolysin, HEXANE-1,6-DIOL, ... | | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | | Deposit date: | 2016-04-20 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains.
Biochemistry, 55, 2016
|
|
5JGX
 | | Spin-Labeled T4 Lysozyme Construct V131V1 | | Descriptor: | CHLORIDE ION, Endolysin, PHOSPHATE ION, ... | | Authors: | Balo, A.R, Feyrer, H, Ernst, O.P. | | Deposit date: | 2016-04-20 | | Release date: | 2017-02-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.533 Å) | | Cite: | Toward Precise Interpretation of DEER-Based Distance Distributions: Insights from Structural Characterization of V1 Spin-Labeled Side Chains.
Biochemistry, 55, 2016
|
|
