7D94
| Crystal Structure of the Na+,K+-ATPase in the E2P state with bound one Mg2+ and one Rb+ in the presence of bufalin | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kanai, R, Cornelius, F, Ogawa, H, Motoyama, K, Vilsen, B, Toyoshima, C. | Deposit date: | 2020-10-12 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Binding of cardiotonic steroids to Na + ,K + -ATPase in the E2P state. Proc.Natl.Acad.Sci.USA, 118, 2021
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7EN4
| Multi-state structure determination and dynamics analysis elucidate a new ubiquitin-recognition mechanism of yeast ubiquitin C-terminal hydrolase. | Descriptor: | Ubiquitin carboxyl-terminal hydrolase YUH1 | Authors: | Okada, M, Tateishi, Y, Nojiri, E, Mikawa, T, Rajesh, S, Ogasawa, H, Ueda, T, Yagi, H, Kohno, T, Kigawa, T, Shimada, I, Guentert, P, Yutaka, I, Ikeya, T. | Deposit date: | 2021-04-15 | Release date: | 2022-04-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Multi-state structure determination and dynamics analysis elucidate a new ubiquitin-recognition mechanism of yeast ubiquitin C-terminal hydrolase. To Be Published
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7FBP
| FXIIa-cMCoFx1 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIIa light chain, cMCoFx1 | Authors: | Sengoku, T, Liu, W, de Veer, S.J, Huang, Y.H, Okada, C, Zdenek, C.N, Fry, B.G, Swedberg, J.E, Passioura, T, Craik, D.J, Suga, H, Ogata, K. | Deposit date: | 2021-07-12 | Release date: | 2021-11-10 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | An Ultrapotent and Selective Cyclic Peptide Inhibitor of Human beta-Factor XIIa in a Cyclotide Scaffold. J.Am.Chem.Soc., 143, 2021
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7D91
| Crystal Structure of the Na+,K+-ATPase in the E2P state with bound Mg2+ (P4(3)2(1)2 symmetry) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kanai, R, Cornelius, F, Ogawa, H, Motoyama, K, Vilsen, B, Toyoshima, C. | Deposit date: | 2020-10-12 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Binding of cardiotonic steroids to Na + ,K + -ATPase in the E2P state. Proc.Natl.Acad.Sci.USA, 118, 2021
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7D92
| Crystal Structure of the Na+,K+-ATPase in the E2P state with bound Mg2+ and anthroylouabain (P4(3)2(1)2 symmetry) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kanai, R, Cornelius, F, Ogawa, H, Motoyama, K, Vilsen, B, Toyoshima, C. | Deposit date: | 2020-10-12 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | Binding of cardiotonic steroids to Na + ,K + -ATPase in the E2P state. Proc.Natl.Acad.Sci.USA, 118, 2021
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7D93
| Crystal Structure of the Na+,K+-ATPase in the E2P state with bound Mg2+ and anthroylouabain (P2(1)2(1)2(1) symmetry) | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Kanai, R, Cornelius, F, Ogawa, H, Motoyama, K, Vilsen, B, Toyoshima, C. | Deposit date: | 2020-10-12 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Binding of cardiotonic steroids to Na + ,K + -ATPase in the E2P state. Proc.Natl.Acad.Sci.USA, 118, 2021
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7B8V
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7F4B
| The crystal structure of the immature apo-enzyme of homoserine dehydrogenase from the hyperthermophilic archaeon Sulfurisphaera tokodaii. | Descriptor: | MAGNESIUM ION, homoserine dehydrogenase | Authors: | Kurihara, E, Kubota, T, Watanabe, K, Ogata, K, Kaneko, R, Oshima, T, Yoshimune, K, Goto, M. | Deposit date: | 2021-06-18 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Conformational changes in the catalytic region are responsible for heat-induced activation of hyperthermophilic homoserine dehydrogenase. Commun Biol, 5, 2022
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4HJM
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4HP0
| Crystal Structure of Hen Egg White Lysozyme in complex with GN3-M | Descriptor: | 1-DEOXYNOJIRIMYCIN, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysozyme C | Authors: | Umemoto, N, Numata, T, Ohnuma, T, Fukamizo, T. | Deposit date: | 2012-10-23 | Release date: | 2013-01-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | A novel transition-state analogue for lysozyme, 4-O-beta-tri-N-acetylchitotriosyl moranoline, provided evidence supporting the covalent glycosyl-enzyme intermediate. J.Biol.Chem., 288, 2013
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4HPI
| Crystal Structure of Hen Egg White Lysozyme complex with GN2-M | Descriptor: | 1-DEOXYNOJIRIMYCIN, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysozyme C | Authors: | Umemoto, N, Numata, T, Ohnuma, T, Fukamizo, T. | Deposit date: | 2012-10-23 | Release date: | 2013-01-16 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | A novel transition-state analogue for lysozyme, 4-O-beta-tri-N-acetylchitotriosyl moranoline, provided evidence supporting the covalent glycosyl-enzyme intermediate. J.Biol.Chem., 288, 2013
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2GHA
| Thermotoga maritima maltotriose binding protein bound with maltotriose | Descriptor: | alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, maltose ABC transporter, periplasmic maltose-binding protein | Authors: | Cuneo, M.J, Changela, A, Hocker, B, Beese, L.S, Hellinga, H.W. | Deposit date: | 2006-03-27 | Release date: | 2007-02-06 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | T. maritima maltotriose binding protein To be Published
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5OP7
| Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor | Descriptor: | CHLORIDE ION, SODIUM ION, Serine/threonine-protein kinase Chk1, ... | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-09 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OOP
| Structure of CHK1 10-pt. mutant complex with AMP-PNP | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-08 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OP5
| Structure of CHK1 10-pt. mutant complex with pyrrolopyrimidine LRRK2 inhibitor | Descriptor: | 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-09 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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3LMV
| D-Tyr-tRNA(Tyr) Deacylase from plasmodium falciparum in complex with hepes | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, D-tyrosyl-tRNA(Tyr) deacylase, SULFITE ION | Authors: | Manickam, Y, Khan, S, Bhatt, T.K, Sharma, A. | Deposit date: | 2010-02-01 | Release date: | 2010-03-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.833 Å) | Cite: | Structure of D-tyrosyl-tRNATyr deacylase using home-source Cu Kalpha and moderate-quality iodide-SAD data: structural polymorphism and HEPES-bound enzyme states Acta Crystallogr.,Sect.D, 66, 2010
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5OPR
| Structure of CHK1 10-pt. mutant complex with aminopyridine LRRK2 inhibitor | Descriptor: | 5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OPV
| Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | Descriptor: | 4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OQ5
| Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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3P5W
| Actinidin from Actinidia arguta planch (Sarusashi) | Descriptor: | Actinidin, CADMIUM ION | Authors: | Manickam, Y, Nirmal, N, Suzuki, A, Sugiyama, Y, Yamane, T, Devadasan, V, Sharma, A. | Deposit date: | 2010-10-11 | Release date: | 2010-11-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural analysis of actinidin and a comparison of cadmium and sulfur anomalous signals from actinidin crystals measured using in-house copper- and chromium-anode X-ray sources Acta Crystallogr.,Sect.D, 66, 2010
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5OP4
| Structure of CHK1 10-pt. mutant complex with aminopyrimidine LRRK2 inhibitor | Descriptor: | Serine/threonine-protein kinase Chk1, [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-09 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OPS
| Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | Descriptor: | 4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OOR
| Structure of CHK1 10-pt. mutant complex with staurosporine | Descriptor: | CHLORIDE ION, STAUROSPORINE, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-08 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OQ7
| Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor | Descriptor: | 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5OQ6
| Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | Descriptor: | 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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