6L14
 
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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6LFE
 | | Rat-COMT, Nitecapone,SAM and Mg bond | | Descriptor: | 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione, Catechol O-methyltransferase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Takebe, K, Iijima, H, Suzuki, M. | | Deposit date: | 2019-12-02 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of Catechol O-Methyltransferase Complexed with Nitecapone.
Chem Pharm Bull (Tokyo), 68, 2020
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6TM7
 | | Human 14-3-3 sigma isoform in complex with PLP | | Descriptor: | 14-3-3 protein sigma, PYRIDOXAL-5'-PHOSPHATE, SULFATE ION | | Authors: | Tassone, G, Pozzi, C, Mangani, S. | | Deposit date: | 2019-12-03 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of Phosphate-Containing Compounds as New Inhibitors of 14-3-3/c-Abl Protein-Protein Interaction.
Acs Chem.Biol., 15, 2020
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1AJR
 | | REFINEMENT AND COMPARISON OF THE CRYSTAL STRUCTURES OF PIG CYTOSOLIC ASPARTATE AMINOTRANSFERASE AND ITS COMPLEX WITH 2-METHYLASPARTATE | | Descriptor: | ASPARTATE AMINOTRANSFERASE | | Authors: | Rhee, S, Silva, M.M, Hyde, C.C, Rogers, P.H, Metzler, C.M, Metzler, D.E, Arnone, A. | | Deposit date: | 1997-05-08 | | Release date: | 1997-08-20 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Refinement and comparisons of the crystal structures of pig cytosolic aspartate aminotransferase and its complex with 2-methylaspartate.
J.Biol.Chem., 272, 1997
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8SS3
 | | Structure of LBD-TMD of AMPA receptor GluA2 in complex with auxiliary subunits TARP gamma-5 and cornichon-2 bound to competitive antagonist ZK and channel blocker spermidine (closed state) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL, Digitonin, ... | | Authors: | Gangwar, S.P, Yen, L.Y, Yelshanskaya, M.V, Sobolevsky, A.I. | | Deposit date: | 2023-05-08 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Modulation of GluA2-gamma 5 synaptic complex desensitization, polyamine block and antiepileptic perampanel inhibition by auxiliary subunit cornichon-2.
Nat.Struct.Mol.Biol., 30, 2023
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8SS2
 | | Structure of AMPA receptor GluA2 complex with auxiliary subunits TARP gamma-5 and cornichon-2 bound to competitive antagonist ZK and channel blocker spermidine (closed state) | | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL, Digitonin, ... | | Authors: | Gangwar, S.P, Yen, L.Y, Yelshanskaya, M.V, Sobolevsky, A.I. | | Deposit date: | 2023-05-08 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Modulation of GluA2-gamma 5 synaptic complex desensitization, polyamine block and antiepileptic perampanel inhibition by auxiliary subunit cornichon-2.
Nat.Struct.Mol.Biol., 30, 2023
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6ELN
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Heat shock protein HSP 90-alpha, SULFATE ION | | Authors: | Musil, D, Lehmann, M, Eggenweiler, H.-M. | | Deposit date: | 2017-09-29 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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6ELO
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6U72
 | | BRD4-BD1 in complex with the cyclic peptide 3.1_2_AcK5toA | | Descriptor: | 3.1_2_AcK5toA, AMINO GROUP, Bromodomain-containing protein 4 | | Authors: | Patel, K, Walshe, J.L, Walport, L.J, Mackay, J.P, Mouradian, K.S. | | Deposit date: | 2019-08-31 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cyclic peptides can engage a single binding pocket through highly divergent modes.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6EY9
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6EY8
 | | Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2017-11-11 | | Release date: | 2018-05-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
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2EGO
 | | Crystal Structure of Tamalin PDZ Domain | | Descriptor: | General receptor for phosphoinositides 1-associated scaffold protein | | Authors: | Sugi, T, Oyama, T, Muto, T, Nakanishi, S, Morikawa, K, Jingami, H. | | Deposit date: | 2007-03-01 | | Release date: | 2007-05-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of autoinhibitory PDZ domain of Tamalin: implications for metabotropic glutamate receptor trafficking regulation
Embo J., 26, 2007
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5MNA
 | | Cationic trypsin in complex with aniline (deuterated sample at 295 K) | | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.441 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MON
 | | Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6XJ5
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5MN1
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 100 K) | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-12 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.79 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNY
 | | Neutron structure of cationic trypsin in complex with aniline | | Descriptor: | CALCIUM ION, Cationic trypsin, phenylazanium | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | NEUTRON DIFFRACTION (1.43 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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8H99
 | | Crystal structure of E. coli ThrS catalytic domain mutant | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, IMIDAZOLE, MAGNESIUM ION, ... | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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8H9C
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 4 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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8H98
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 1 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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8H9B
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 3 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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8H9A
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 2 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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1AJS
 | | REFINEMENT AND COMPARISON OF THE CRYSTAL STRUCTURES OF PIG CYTOSOLIC ASPARTATE AMINOTRANSFERASE AND ITS COMPLEX WITH 2-METHYLASPARTATE | | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID, ASPARTATE AMINOTRANSFERASE | | Authors: | Rhee, S, Silva, M.M, Hyde, C.C, Rogers, P.H, Metzler, C.M, Metzler, D.E, Arnone, A. | | Deposit date: | 1997-05-08 | | Release date: | 1997-08-20 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Refinement and comparisons of the crystal structures of pig cytosolic aspartate aminotransferase and its complex with 2-methylaspartate.
J.Biol.Chem., 272, 1997
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5MNC
 | | Cationic trypsin in complex with aniline (deuterated sample at 100 K) | | Descriptor: | ANILINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.916 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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4HKP
 | | Crystal structure of human orotidine 5'-monophosphate decarboxylase complexed with CMP-N3-oxide | | Descriptor: | 5-hydroxycytidine 5'-(dihydrogen phosphate), GLYCEROL, N-hydroxycytidine 5'-(dihydrogen phosphate), ... | | Authors: | To, T.K, Kotra, L.P, Pai, E.F. | | Deposit date: | 2012-10-15 | | Release date: | 2012-11-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Novel cytidine-based orotidine-5'-monophosphate decarboxylase inhibitors with an unusual twist.
J.Med.Chem., 55, 2012
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