2Y2V
 
 | | Nonaged form of Mouse Acetylcholinesterase inhibited by sarin-Update | | Descriptor: | 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-ETHOXYETHANOL, ... | | Authors: | Akfur, C, Artursson, E, Ekstrom, F. | | Deposit date: | 2010-12-16 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Methylphosphonate Adducts of Acetylcholinesterase Investigated by Time Correlated Single Photon Counting and X-Ray Crystallography
To be Published
|
|
3DZT
 | | AeD7-leukotriene E4 complex | | Descriptor: | (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Andersen, J.F, Calvo, E, Mans, B.J, Ribeiro, J.M. | | Deposit date: | 2008-07-30 | | Release date: | 2009-02-03 | | Last modified: | 2021-03-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Multifunctionality and mechanism of ligand binding in a mosquito antiinflammatory protein
Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
5VCK
 | | HIV Protease (PR) with TL-3 in the active site and (Z)-N-(thiazol-2-yl)-N'-tosylcarbamimidate in the exosite | | Descriptor: | 4-methyl-N-(thiazol-2-ylcarbamoyl)benzenesulfonamide, Protease, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | | Authors: | Tiefenbrunn, T, Stout, C.D. | | Deposit date: | 2017-03-31 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease
to be published
|
|
5ANU
 | | MTH1 in complex with compound 15 | | Descriptor: | 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
|
|
5VEA
 | |
2Y7P
 | | DntR Inducer Binding Domain in Complex with Salicylate. Trigonal crystal form | | 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, 2-HYDROXYBENZOIC ACID, LYSR-TYPE REGULATORY PROTEIN | | Authors: | Devesse, L, Smirnova, I, Lonneborg, R, Kapp, U, Brzezinski, P, Leonard, G.A, Dian, C. | | Deposit date: | 2011-02-01 | | Release date: | 2011-07-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structures of Dntr Inducer Binding Domains in Complex with Salicylate Offer Insights Into the Activation of Lysr-Type Transcriptional Regulators.
Mol.Microbiol., 81, 2011
|
|
3I5L
 | | Allosteric Modulation of DNA by Small Molecules | | Descriptor: | (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,6 5-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10( 65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone, 5'-D(*CP*CP*AP*GP*GP*(C38)P*CP*TP*GP*G)-3', CALCIUM ION | | Authors: | Chenoweth, D.M, Dervan, P.B. | | Deposit date: | 2009-07-05 | | Release date: | 2009-07-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Allosteric modulation of DNA by small molecules
Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
4GS6
 | | Irreversible Inhibition of TAK1 Kinase by 5Z-7-Oxozeaenol | | 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, 1,2-ETHANEDIOL, Tak1-Tab1 fusion protein | | Authors: | Larsen, N.A, Ferguson, A.D, Wu, J. | | Deposit date: | 2012-08-27 | | Release date: | 2013-01-23 | | Last modified: | 2017-08-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism and In Vitro Pharmacology of TAK1 Inhibition by (5Z)-7-Oxozeaenol.
Acs Chem.Biol., 8, 2013
|
|
3ARF
 | | Ternary crystal structure of the mouse NKT TCR-CD1d-C20:2 | | Descriptor: | (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Wun, K.S, Rossjohn, J. | | Deposit date: | 2010-11-27 | | Release date: | 2011-03-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A molecular basis for the exquisite CD1d-restricted antigen specificity and functional responses of natural killer T cells
Immunity, 34, 2011
|
|
5VDH
 | | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607, Glycine, and Ivermectin | | 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, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shaffer, P.L, Huang, X, Chen, H. | | Deposit date: | 2017-04-03 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
|
|
5E0H
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (18-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate, GLYCEROL, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
|
|
3IIU
 | | Structure of the reconstituted Peridinin-Chlorophyll a-Protein (RFPCP) mutant N89L | | Descriptor: | (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Schulte, T, Hofmann, E. | | Deposit date: | 2009-08-03 | | Release date: | 2009-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Identification of a single peridinin sensing Chl-a excitation in reconstituted PCP by crystallography and spectroscopy.
Proc.Natl.Acad.Sci.USA, 106, 2009
|
|
3F69
 | | Crystal structure of the Mycobacterium tuberculosis PknB mutant kinase domain in complex with KT5720 | | Descriptor: | SULFATE ION, Serine/threonine-protein kinase pknB, hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate | | Authors: | Alber, T, Mieczkowski, C.A, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2008-11-05 | | Release date: | 2008-12-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Auto-activation mechanism of the Mycobacterium tuberculosis PknB receptor Ser/Thr kinase.
Embo J., 27, 2008
|
|
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
|
|
5VOJ
 | |
1B6K
 | | HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5 | | Descriptor: | N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE, RETROPEPSIN, SULFATE ION | | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | | Deposit date: | 1999-01-17 | | Release date: | 2000-01-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease.
Biochemistry, 38, 1999
|
|
3BXS
 | | Crystal Structures Of Highly Constrained Substrate And Hydrolysis Products Bound To HIV-1 Protease. Implications For Catalytic Mechanism | | Descriptor: | (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid, Protease, SULFATE ION | | Authors: | Tyndall, J.D, Pattenden, L.K, Reid, R.C, Hu, S.H, Alewood, D, Alewood, P.F, Walsh, T, Fairlie, D.P, Martin, J.L. | | Deposit date: | 2008-01-14 | | Release date: | 2008-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of Highly Constrained Substrate and Hydrolysis Products Bound to HIV-1 Protease. Implications for the Catalytic Mechanism
Biochemistry, 47, 2008
|
|
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
|
|
1B6P
 | | HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7 | | Descriptor: | N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE, RETROPEPSIN, SULFATE ION | | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | | Deposit date: | 1999-01-17 | | Release date: | 2000-01-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease.
Biochemistry, 38, 1999
|
|
1B76
 | |
5VDB
 | | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with bisubstrate analog 3 | | Descriptor: | (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name), SULFATE ION, acetyltransferase PA4794 | | Authors: | Majorek, K.A, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2017-04-01 | | Release date: | 2017-07-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Generating enzyme and radical-mediated bisubstrates as tools for investigating Gcn5-related N-acetyltransferases.
FEBS Lett., 591, 2017
|
|
5VHV
 | | Pseudomonas fluorescens alkylpurine DNA glycosylase AlkC bound to DNA containing an oxocarbenium-intermediate analog | | Descriptor: | (2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*AP*GP*AP*CP*TP*TP*GP*GP*AP*C)-3'), ... | | Authors: | Shi, R, Eichman, B.F. | | Deposit date: | 2017-04-13 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Selective base excision repair of DNA damage by the non-base-flipping DNA glycosylase AlkC.
EMBO J., 37, 2018
|
|
5E0J
 | | 1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (21-mer) inhibitor | | Descriptor: | (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate, CHLORIDE ION, Norovirus 3C-like protease | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Weerawarna, P.M, Kim, Y, Kankanamalage, A.C.G, Damalanka, V.C, Lushington, G.H, Alliston, K.R, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2015-09-28 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
|
|
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
|
|
3AE0
 | | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with geranylgeranyl thiopyrophosphate | | Descriptor: | Dehydrosqualene synthase, MAGNESIUM ION, phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid | | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | | Deposit date: | 2010-01-31 | | Release date: | 2010-11-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase.
Proc.Natl.Acad.Sci.USA, 107, 2010
|
|
