7DOQ
 
 | | Lp major histidine acid phosphatase mutant D281A/5'-AMP | | Descriptor: | Acid phosphatase, PHOSPHATE ION | | Authors: | Guo, Y, Teng, Y. | | Deposit date: | 2020-12-16 | | Release date: | 2021-12-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into a new substrate binding mode of a histidine acid phosphatase from Legionella pneumophila.
Biochem.Biophys.Res.Commun., 540, 2021
|
|
2ZI5
 | | C4S dCK variant of dCK in complex with L-dA+UDP | | Descriptor: | (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Sabini, E, Lavie, A. | | Deposit date: | 2008-02-13 | | Release date: | 2008-04-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural basis for substrate promiscuity of dCK
J.Mol.Biol., 378, 2008
|
|
7UEB
 | | Photosynthetic assembly of Chlorobaculum tepidum (RC-FMO2) | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene, ... | | Authors: | Puskar, R, Truong, C.D, Swain, K, Li, S, Cheng, K.-W, Wang, T.Y, Poh, Y.-P, Liu, H, Chou, T.-F, Nannenga, B, Chiu, P.-L. | | Deposit date: | 2022-03-21 | | Release date: | 2022-10-05 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.08 Å) | | Cite: | Molecular asymmetry of a photosynthetic supercomplex from green sulfur bacteria.
Nat Commun, 13, 2022
|
|
6UVP
 | | BACE-1 in complex with compound #3 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
|
|
3LBJ
 | | Structure of human MDMX protein in complex with a small molecule inhibitor | | Descriptor: | N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine, Protein Mdm4, SULFATE ION | | Authors: | Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A. | | Deposit date: | 2010-01-08 | | Release date: | 2010-03-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Cell Cycle, 9, 2010
|
|
4FUT
 | | Crystal structure of ATP bound MatB from Rhodopseudomonas palustris | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Rank, K.C, Crosby, H.A, Escalante-Semerena, J.C, Rayment, I. | | Deposit date: | 2012-06-28 | | Release date: | 2012-07-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Expansion of the Substrate Range of Methylmalonyl Coenzyme A Synthetase (MatB) of Rhodopseudomonas palustris.
Appl.Environ.Microbiol., 78, 2012
|
|
7UEA
 | | Photosynthetic assembly of Chlorobaculum tepidum (RC-FMO1) | | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene, ... | | Authors: | Puskar, R, Truong, C.D, Swain, K, Li, S, Cheng, K.-W, Wang, T.Y, Poh, Y.-P, Liu, H, Chou, T.-F, Nannenga, B, Chiu, P.-L. | | Deposit date: | 2022-03-21 | | Release date: | 2022-10-05 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.49 Å) | | Cite: | Molecular asymmetry of a photosynthetic supercomplex from green sulfur bacteria.
Nat Commun, 13, 2022
|
|
7X3M
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07045 | | Descriptor: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H. | | Deposit date: | 2022-03-01 | | Release date: | 2023-03-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.694 Å) | | Cite: | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
|
|
1IZI
 | | Inhibitor of HIV protease with unusual binding mode potently inhibiting multi-resistant protease mutants | | Descriptor: | CHLORIDE ION, proteinase, {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER | | Authors: | Weber, J, Mesters, J.R, Lepsik, M, Prejdova, J, Svec, M, Sponarova, J, Mlcochova, P, Skalicka, K, Strisovsky, K, Uhlikova, T, Soucek, M, Machala, L, Stankova, M, Vondrasek, J, Klimkait, T, Kraeusslich, H.-G, Hilgenfeld, R, Konvalinka, J. | | Deposit date: | 2002-10-02 | | Release date: | 2002-12-23 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Unusual Binding Mode of an HIV-1 Protease Inhibitor Explains its Potency against Multi-drug-resistant Virus Strains
J.MOL.BIOL., 324, 2002
|
|
8A9V
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative | | Descriptor: | CITRIC ACID, NAD kinase 1, ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide | | Authors: | Gelin, M, Labesse, G. | | Deposit date: | 2022-06-29 | | Release date: | 2023-01-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria.
Eur.J.Med.Chem., 246, 2023
|
|
3PPK
 | | Human B-Raf Kinase in Complex with a Non-Oxime Furopyridine Inhibitor | | Descriptor: | 3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)furo[2,3-c]pyridine-2-carboxamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C, Vigers, G.P.A, Morales, T, Brandhuber, B.J. | | Deposit date: | 2010-11-24 | | Release date: | 2011-02-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Non-oxime inhibitors of B-Raf(V600E) kinase.
Bioorg.Med.Chem.Lett., 21, 2011
|
|
6P1P
 | | Pre-catalytic ternary complex of human DNA Polymerase Mu with 1-nt gapped substrate containing template 8OG and bound incoming dCMPNPP | | Descriptor: | 1,2-ETHANEDIOL, 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Kaminski, A.M, Pedersen, L.C, Bebenek, K, Chiruvella, K.K, Ramsden, D.A, Kunkel, T.A. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Unexpected behavior of DNA polymerase Mu opposite template 8-oxo-7,8-dihydro-2'-guanosine.
Nucleic Acids Res., 47, 2019
|
|
4WTA
 | |
4WTE
 | |
4G3F
 | |
5KBZ
 | | Structure of the PksA Product Template domain in complex with a phosphopantetheine mimetic | | Descriptor: | (14R)-14-hydroxy-15,15-dimethyl-1-[5-({[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}methyl)-1,2-oxazol-3-yl]-4,9,13-trioxo-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen phosphate, Noranthrone synthase | | Authors: | Tsai, S.C, Burkart, M.D, Townsend, C.A, Barajas, J.F, Shakya, G, Topper, C.L, Moreno, G, Jackson, D.R, Rivera, H, La Clair, J.J, Vagstad, A. | | Deposit date: | 2016-06-03 | | Release date: | 2017-05-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.803 Å) | | Cite: | Polyketide mimetics yield structural and mechanistic insights into product template domain function in nonreducing polyketide synthases.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
8VR6
 | | crystal structure of the Pcryo_0619 N-acetryltransferase from Psychrobacter cryohalolentis K5 in the presence of CoA-disulfide | | Descriptor: | Acetyltransferase, putative, [[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate | | Authors: | Dunsirn, M.M, Bockhaus, N.J, Thoden, J.B, Holden, H.M. | | Deposit date: | 2024-01-20 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Biochemical Investigation of the Enzymes Required for the Production of 2,3,4-triacetoamido-2,3,4-trideoxy-l-arabinose in Psychrobacter cryohalolentis K5
To Be Published
|
|
5VD1
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
|
|
8VR5
 | | crystal structure of the Pcryo_0618 aminotransferase from Psychrobacter cryohalolentis K5 in the presence of PMP and glutamate | | Descriptor: | 1,2-ETHANEDIOL, 2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid), 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Bockhaus, N.J, Thoden, J.B, Holden, H.M. | | Deposit date: | 2024-01-20 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Biochemical Investigation of the Enzymes Required for the Production of 2,3,4-triacetoamido-2,3,4-trideoxy-l-arabinose in Psychrobacter cryohalolentis K5
To Be Published
|
|
2RDE
 | | Crystal structure of VCA0042 complexed with c-di-GMP | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Uncharacterized protein VCA0042 | | Authors: | Benach, J, Swaminathan, S.S, Tamayo, R, Seetharaman, J, Handelman, S, Forouhar, F, Neely, H, Camilli, A, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2007-09-22 | | Release date: | 2007-10-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The structural basis of cyclic diguanylate signal transduction by PilZ domains.
Embo J., 26, 2007
|
|
4KC2
 | | Structure of the blood group glycosyltransferase AAglyB in complex with a pyridine inhibitor as a neutral pyrophosphate surrogate | | Descriptor: | 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide, Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase soluble form, MANGANESE (II) ION, ... | | Authors: | Cuesta-Seijo, J.A, Wang, S, Lafont, D, Vidal, S, Palcic, M.M. | | Deposit date: | 2013-04-24 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design of glycosyltransferase inhibitors: pyridine as a pyrophosphate surrogate.
Chemistry, 19, 2013
|
|
4PRQ
 | | CRYSTAL STRUCTURE OF HEN EGG-WHITE LYSOZYME IN COMPLEX WITH SCLX4 AT 1.72 A RESOLUTION | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid, HEXAETHYLENE GLYCOL, ... | | Authors: | McGovern, R.E, McCarthy, A.A, Crowley, P.B. | | Deposit date: | 2014-03-06 | | Release date: | 2014-09-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Protein assembly mediated by sulfonatocalix[4]arene.
Chem.Commun.(Camb.), 50, 2014
|
|
6MDN
 | | The 20S supercomplex engaging the SNAP-25 N-terminus (class 2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Alpha-soluble NSF attachment protein, ... | | Authors: | White, K.I, Zhao, M, Brunger, A.T. | | Deposit date: | 2018-09-04 | | Release date: | 2018-09-19 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structural principles of SNARE complex recognition by the AAA+ protein NSF.
Elife, 7, 2018
|
|
8V8A
 | | Alpha7-nicotinic acetylcholine receptor time resolved bound to epibatidine and PNU-120596 desensitized intermediate state | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Burke, S.M, Noviello, C.M, Hibbs, R.E. | | Deposit date: | 2023-12-05 | | Release date: | 2024-02-21 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.19 Å) | | Cite: | Structural mechanisms of alpha 7 nicotinic receptor allosteric modulation and activation.
Cell, 187, 2024
|
|
3VNG
 | | Crystal Structure of Keap1 in Complex with Synthetic Small Molecular based on a co-crystallization | | Descriptor: | 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)methyl)phenoxy)acetic acid, Kelch-like ECH-associated protein 1 | | Authors: | Kunishima, N, Tanaka, T, Satoh, M, Saburi, H. | | Deposit date: | 2012-01-12 | | Release date: | 2013-01-16 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Keap1 in Complex with Synthetic Small Molecular based on a co-crystallization
To be Published
|
|
