7QLP
 
 | | Structure of beta-lactamase TEM-171 complexed with tazobactam intermediate at 2.3 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Hakanpaa, J, Petrova, T, Samygina, V.R, Lamzin, V.S, Egorov, A.M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-07-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of the molecular class A beta-lactamase TEM-171 and its complexes with tazobactam.
Acta Crystallogr D Struct Biol, 78, 2022
|
|
6NAZ
 | | Crystal structure of DIRAS 2/3 chimera in complex with GDP | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, GTP-binding protein Di-Ras2,GTP-binding protein Di-Ras3,GTP-binding protein Di-Ras2, ... | | Authors: | Gilbert, Y.H, Reger, A, Sharma, R, Bast, J, Kim, C. | | Deposit date: | 2018-12-06 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.081 Å) | | Cite: | Crystal structure of DIRAS 2/3 chimera in complex with GDP
To Be Published
|
|
7NYS
 | | monomeric acetyl-CoA synthase in closed conformation with carbon monoxide bound to the Ni proximal of cluster A | | Descriptor: | $l^{3}-oxidanylidynemethylnickel, 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid, CHLORIDE ION, ... | | Authors: | Kreibich, J, Jeoung, J.H, Dobbek, H. | | Deposit date: | 2021-03-23 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligand binding at the Ni,Ni-[4Fe-4S] cluster of acetyl-CoA synthase
To Be Published
|
|
8CM7
 | | W-formate dehydrogenase M405A from Desulfovibrio vulgaris | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, CHLORIDE ION, ... | | Authors: | Vilela-Alves, G, Mota, C, Oliveira, A.R, Manuel, R.R, Pereira, I.C, Romao, M.J. | | Deposit date: | 2023-02-17 | | Release date: | 2023-09-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | An allosteric redox switch involved in oxygen protection in a CO 2 reductase.
Nat.Chem.Biol., 20, 2024
|
|
7NZ5
 | | monomeric acetyl-CoA synthase with Zn at the proximal position of cluster A | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid, CITRIC ACID, ... | | Authors: | Kreibich, J, Jeoung, J.H, Dobbek, H. | | Deposit date: | 2021-03-23 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Ligand binding at the Ni,Ni-[4Fe-4S] cluster of acetyl-CoA synthase
To Be Published
|
|
7B44
 | | Crystal structure of c-MET bound by compound S1 | | Descriptor: | 5-methoxy-1~{H}-indazole, DIMETHYL SULFOXIDE, Hepatocyte growth factor receptor, ... | | Authors: | Collie, G.W. | | Deposit date: | 2020-12-02 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET.
Acs Med.Chem.Lett., 12, 2021
|
|
6MWE
 | | CRYSTAL STRUCTURE OF TIE2 IN COMPLEX WITH DECIPERA COMPOUND DP1919 | | Descriptor: | 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide, Angiopoietin-1 receptor, SULFATE ION | | Authors: | Chun, L, Abendroth, J, Edwards, T.E. | | Deposit date: | 2018-10-29 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The Selective Tie2 Inhibitor Rebastinib Blocks Recruitment and Function of Tie2
Mol. Cancer Ther., 16, 2017
|
|
6T2P
 | | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 16 | | Authors: | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | | Deposit date: | 2019-10-09 | | Release date: | 2020-07-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown.
Nat Commun, 11, 2020
|
|
6Y25
 | | Streptavidin mutant S112R,K121E with a biotC4-1 cofactor - an artificial iron hydroxylase | | Descriptor: | Streptavidin, biotC4-1 cofactor | | Authors: | Serrano-Plana, J, Rumo, C, Rebelein, J.G, Peterson, R.L, Barnet, M, Ward, T.R. | | Deposit date: | 2020-02-14 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Enantioselective Hydroxylation of Benzylic C(sp3)-H Bonds by an Artificial Iron Hydroxylase Based on the Biotin-Streptavidin Technology.
J.Am.Chem.Soc., 142, 2020
|
|
8JYC
 | | Crystal Structure of Intracellular B30.2 Domain of BTN3A1 and BTN2A1 in Complex with DMAPP | | Descriptor: | 1,2-ETHANEDIOL, Butyrophilin subfamily 2 member A1, Butyrophilin subfamily 3 member A1, ... | | Authors: | Yuan, L.J, Yang, Y.Y, Li, X, Cai, N.N, Chen, C.-C, Guo, R.-T, Zhang, Y.H. | | Deposit date: | 2023-07-03 | | Release date: | 2023-09-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate V gamma 9V delta 2 T cells.
Nature, 621, 2023
|
|
7NYP
 | | monomeric acetyl-CoA synthase in closed conformation | | Descriptor: | 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid, CO-methylating acetyl-CoA synthase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kreibich, J, Jeoung, J.H, Dobbek, H. | | Deposit date: | 2021-03-23 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ligand binding at the Ni,Ni-[4Fe-4S] cluster of acetyl-CoA synthase
To Be Published
|
|
7QOR
 | | Structure of beta-lactamase TEM-171 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Hakanpaa, J, Petrova, T, Samygina, V.R, Chojnowski, G, Lamzin, V, Egorov, A.M. | | Deposit date: | 2021-12-28 | | Release date: | 2022-07-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.999 Å) | | Cite: | Crystal structures of the molecular class A beta-lactamase TEM-171 and its complexes with tazobactam.
Acta Crystallogr D Struct Biol, 78, 2022
|
|
8K3W
 | | S. cerevisiae Chs1 in complex with UDP-GlcNAc and GlcNAc | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Chitin synthase 1, MAGNESIUM ION, ... | | Authors: | Bai, L, Chen, D. | | Deposit date: | 2023-07-17 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.91 Å) | | Cite: | Structure, catalysis, chitin transport, and selective inhibition of chitin synthase.
Nat Commun, 14, 2023
|
|
5HZ8
 | | FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid | | Descriptor: | 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Rudolph, M.G. | | Deposit date: | 2016-02-02 | | Release date: | 2016-12-14 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
|
|
7QI8
 | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE AND INHIBITOR | | Descriptor: | 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one, LYSINE, Lysine--tRNA ligase 1 | | Authors: | Dawson, A, Robinson, D.A, Tamjar, J, Wyatt, P, Green, S. | | Deposit date: | 2021-12-14 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase, a target for urgently needed M. tuberculosis drugs.
Nat Commun, 13, 2022
|
|
8R85
 | | Xylanase from Bacillus circulans mutant E78Q/W9A | | Descriptor: | DI(HYDROXYETHYL)ETHER, Endo-1,4-beta-xylanase, GLYCEROL | | Authors: | Chikunova, A, Saberi, M, Ubbink, M. | | Deposit date: | 2023-11-28 | | Release date: | 2024-08-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Bimodal substrate binding in the active site of the glycosidase BcX.
Febs J., 291, 2024
|
|
6Y8G
 | | selenomethionine derivative of ferulic acid esterase (FAE) | | Descriptor: | CADMIUM ION, Endo-1,4-beta-xylanase Y, GLYCEROL | | Authors: | von Stetten, D, Mueller-Dieckmann, C, Carpentier, P, Flot, D. | | Deposit date: | 2020-03-04 | | Release date: | 2020-05-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | ID30A-3 (MASSIF-3) - a beamline for macromolecular crystallography at the ESRF with a small intense beam.
J.Synchrotron Radiat., 27, 2020
|
|
8K3Q
 | | S. cerevisiae Chs1 in apo state | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Chitin synthase 1 | | Authors: | Bai, L, Chen, D. | | Deposit date: | 2023-07-16 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structure, catalysis, chitin transport, and selective inhibition of chitin synthase.
Nat Commun, 14, 2023
|
|
8K3V
 | | S. cerevisiae Chs1 in complex with UDP-GlcNAc | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Chitin synthase 1, MAGNESIUM ION, ... | | Authors: | Bai, L, Chen, D. | | Deposit date: | 2023-07-17 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure, catalysis, chitin transport, and selective inhibition of chitin synthase.
Nat Commun, 14, 2023
|
|
8R20
 | |
7O70
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
|
|
8K3T
 | | S. cerevisiae Chs1 in complex with UDP | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Chitin synthase 1, MAGNESIUM ION, ... | | Authors: | Bai, L, Chen, D. | | Deposit date: | 2023-07-17 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.57 Å) | | Cite: | Structure, catalysis, chitin transport, and selective inhibition of chitin synthase.
Nat Commun, 14, 2023
|
|
8VDO
 | |
8VDP
 | |
7OO7
 | | KRasG12C ligand complex | | Descriptor: | 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-05-26 | | Release date: | 2022-04-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
|
|
