5S5V
 
 | | Tubulin-Z32386228-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S51
 | | Tubulin-Z1251207602-complex | | Descriptor: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5OMJ
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1MDF
 | | CRYSTAL STRUCTURE OF DhbE IN ABSENCE OF SUBSTRATE | | Descriptor: | 2,3-dihydroxybenzoate-AMP ligase, SULFATE ION | | Authors: | May, J.J, Kessler, N, Marahiel, M.A, Stubbs, M.T. | | Deposit date: | 2002-08-07 | | Release date: | 2002-09-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of DhbE, an archetype for aryl acid activating domains of modular nonribosomal peptide synthetases.
Proc.Natl.Acad.Sci.USA, 99, 2002
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1MDB
 | | CRYSTAL STRUCTURE OF DhbE IN COMPLEX WITH DHB-ADENYLATE | | Descriptor: | 2,3-DIHYDROXY-BENZOIC ACID, 2,3-dihydroxybenzoate-AMP ligase, ADENOSINE MONOPHOSPHATE, ... | | Authors: | May, J.J, Kessler, N, Marahiel, M.A, Stubbs, M.T. | | Deposit date: | 2002-08-07 | | Release date: | 2002-09-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of DhbE, an archetype for aryl acid activating domains of modular nonribosomal peptide synthetases.
Proc.Natl.Acad.Sci.USA, 99, 2002
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6KXF
 | | The ishigamide ketosynthase/chain length factor | | Descriptor: | ACP, Ketosynthase, [(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate | | Authors: | Du, D, Katsuyama, Y, Horiuchi, M, Fushinobu, S, Chen, A, Davis, T, Burkart, M, Ohnishi, Y. | | Deposit date: | 2019-09-10 | | Release date: | 2020-05-06 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural basis for selectivity in a highly reducing type II polyketide synthase.
Nat.Chem.Biol., 16, 2020
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6KXD
 | | The ishigamide ketosynthase/chain length factor | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Ketosynthase, ... | | Authors: | Du, D, Katsuyama, Y, Horiuchi, M, Fushinobu, S, Chen, A, Davis, T, Burkart, M, Ohnishi, Y. | | Deposit date: | 2019-09-10 | | Release date: | 2020-05-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for selectivity in a highly reducing type II polyketide synthase.
Nat.Chem.Biol., 16, 2020
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3LR7
 | | Ferric horse heart myoglobin, nitrite adduct | | Descriptor: | Myoglobin, NITRITE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Yi, J, Richter-Addo, G.B. | | Deposit date: | 2010-02-10 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Synchrotron X-ray-Induced Photoreduction of Ferric Myoglobin Nitrite Crystals Gives the Ferrous Derivative with Retention of the O-Bonded Nitrite Ligand.
Biochemistry, 49, 2010
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6AI8
 | | Cab2 mutant-H337A | | Descriptor: | GLYCEROL, Phosphopantothenate--cysteine ligase CAB2, SULFATE ION | | Authors: | Zheng, P, Zhu, Z. | | Deposit date: | 2018-08-22 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystallographic Analysis of the Catalytic Mechanism of Phosphopantothenoylcysteine Synthetase from Saccharomyces cerevisiae.
J. Mol. Biol., 431, 2019
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5DK4
 | | Crystal structure analysis of Tryptophanyl-trna synthetase from Bacillus stearothermophilus in complex with indolmycin and Mg*ATP | | Descriptor: | (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | | Authors: | Williams, T, Yin, W.Y, Carter Jr, C.W. | | Deposit date: | 2015-09-02 | | Release date: | 2015-11-18 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective Inhibition of Bacterial Tryptophanyl-tRNA Synthetases by Indolmycin Is Mechanism-based.
J.Biol.Chem., 291, 2016
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6AIP
 | | Cab2 mutant-H337A complex with phosphopantothenoylcystine | | Descriptor: | (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name), Phosphopantothenate--cysteine ligase CAB2 | | Authors: | Zheng, P, Zhu, Z. | | Deposit date: | 2018-08-24 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystallographic Analysis of the Catalytic Mechanism of Phosphopantothenoylcysteine Synthetase from Saccharomyces cerevisiae.
J. Mol. Biol., 431, 2019
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6AIK
 | | Cab2 mutant H337A complex with phosphopantothenoyl-CMP | | Descriptor: | PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER, Phosphopantothenate--cysteine ligase CAB2 | | Authors: | Zheng, P, Zhu, Z. | | Deposit date: | 2018-08-24 | | Release date: | 2019-03-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystallographic Analysis of the Catalytic Mechanism of Phosphopantothenoylcysteine Synthetase from Saccharomyces cerevisiae.
J. Mol. Biol., 431, 2019
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8P1E
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001613. | | Descriptor: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-11 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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8P11
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL003044. | | Descriptor: | 4-(4-chlorophenyl)piperidin-4-ol, Acetylcholine-binding protein, CHLORIDE ION, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-11 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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7ZOG
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1UBB
 | | Crystal structure of rat HO-1 in complex with ferrous heme | | Descriptor: | Heme oxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sugishima, M, Sakamoto, H, Higashimoto, Y, Noguchi, M, Fukuyama, K. | | Deposit date: | 2003-04-03 | | Release date: | 2003-09-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of Ferrous and CO-, CN(-)-, and NO-Bound Forms of Rat Heme Oxygenase-1 (HO-1) in Complex with Heme: Structural Implications for Discrimination between CO and O(2) in HO-1.
Biochemistry, 42, 2003
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7OSZ
 | | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 4d | | Descriptor: | 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, PROLINE, ... | | Authors: | Pang, L, Zitko, J, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2021-06-09 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Int J Mol Sci, 22, 2021
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7OT0
 | | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 4h | | Descriptor: | 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, PROLINE, ... | | Authors: | Pang, L, Zitko, J, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2021-06-09 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Int J Mol Sci, 22, 2021
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7OT1
 | | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 3c | | Descriptor: | Bifunctional glutamate/proline--tRNA ligase, PROLINE, STRONTIUM ION, ... | | Authors: | Pang, L, Zitko, J, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2021-06-09 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Int J Mol Sci, 22, 2021
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7OT3
 | | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 3b | | Descriptor: | Bifunctional glutamate/proline--tRNA ligase, PROLINE, STRONTIUM ION, ... | | Authors: | Pang, L, Zitko, J, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2021-06-09 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Int J Mol Sci, 22, 2021
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7OT2
 | | Human Prolyl-tRNA Synthetase in Complex with L-proline and Compound 4j | | Descriptor: | 3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carboxamide, Bifunctional glutamate/proline--tRNA ligase, PROLINE, ... | | Authors: | Pang, L, Zitko, J, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2021-06-09 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Towards Novel 3-Aminopyrazinamide-Based Prolyl-tRNA Synthetase Inhibitors: In Silico Modelling, Thermal Shift Assay and Structural Studies.
Int J Mol Sci, 22, 2021
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8DCH
 | | Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
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1A72
 | | AN ACTIVE-SITE DOUBLE MUTANT (PHE93->TRP, VAL203->ALA) OF HORSE LIVER ALCOHOL DEHYDROGENASE IN COMPLEX WITH THE ISOSTERIC NAD ANALOG CPAD | | Descriptor: | 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE, HORSE LIVER ALCOHOL DEHYDROGENASE, ZINC ION | | Authors: | Colby, T.D, Bahnson, B.J, Chin, J.K, Klinman, J.P, Goldstein, B.M. | | Deposit date: | 1998-03-19 | | Release date: | 1998-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Active site modifications in a double mutant of liver alcohol dehydrogenase: structural studies of two enzyme-ligand complexes.
Biochemistry, 37, 1998
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8P1F
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001909. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-azanyl-1-phenyl-piperidine-4-carboxylic acid, Acetylcholine-binding protein | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-12 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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4WRY
 | | Crystal structure of Mycobacterium tuberculosis uracil-DNA glycosylase in complex with 5-fluorouracil(B), Form I | | Descriptor: | 5-FLUOROURACIL, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Arif, S.M, Geethanandan, K, Mishra, P, Surolia, A, Varshney, U, Vijayan, M. | | Deposit date: | 2014-10-25 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Structural plasticity in Mycobacterium tuberculosis uracil-DNA glycosylase (MtUng) and its functional implications.
Acta Crystallogr.,Sect.D, 71, 2015
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