7ADQ
 
 | | Serial Laue crystallography structure of dehaloperoxidase B from Amphitrite ornata | | Descriptor: | Dehaloperoxidase B, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Moreno-Chicano, T.M, Ebrahim, A, Srajer, V, Henning, R.W, Doak, B.C, Trebbin, M, Monteiro, D.C.F, Hough, M.A. | | Deposit date: | 2020-09-15 | | Release date: | 2021-11-03 | | Last modified: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature.
Iucrj, 9, 2022
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6Q0S
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5F6A
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5F69
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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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5F68
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6OQ7
 | | Structure of the GTD domain of Clostridium difficile toxin B in complex with VHH E3 | | Descriptor: | E3, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Chen, P, Lam, K, Jin, R. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure of the full-length Clostridium difficile toxin B.
Nat.Struct.Mol.Biol., 26, 2019
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6GRQ
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6VJT
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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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8R5K
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5OOT
 | | Structure of CHK1 10-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, 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 (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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5OPU
 | | Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor | | Descriptor: | 6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile, 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 (1.55 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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8P97
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8P98
 | | BtuB3G3 bound to cyanocobalamin with ordered EL8 | | Descriptor: | CYANOCOBALAMIN, Putative surface layer protein, Vitamin B12 transporter BtuB | | Authors: | Silale, A, Abellon-Ruiz, J, van den Berg, B. | | Deposit date: | 2023-06-05 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides.
Nat Commun, 14, 2023
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6OQ6
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7R3Z
 | | Tankyrase 2 catalytic domain in complex with OUL40 | | Descriptor: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | | Authors: | Murthy, S, Venkannagari, H, Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2022-02-08 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes.
J.Med.Chem., 66, 2023
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9J6J
 | | HBx fused DDB1 4M mutant | | Descriptor: | Protein X,DNA damage-binding protein 1 | | Authors: | Tanaka, H, Kita, S, Sasaki, M, Maenaka, K, Machida, S. | | Deposit date: | 2024-08-16 | | Release date: | 2025-06-04 | | Last modified: | 2025-06-25 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Structural basis of the hepatitis B virus X protein in complex with DDB1.
Proc.Natl.Acad.Sci.USA, 122, 2025
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7KJX
 | | Structure of HIV-1 reverse transcriptase initiation complex core with nevirapine | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 viral RNA fragment, MAGNESIUM ION, ... | | Authors: | Ha, B, Larsen, K.P, Zhang, J, Fu, Z, Montabana, E, Jackson, L.N, Chen, D.H, Puglisi, E.V. | | Deposit date: | 2020-10-26 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | High-resolution view of HIV-1 reverse transcriptase initiation complexes and inhibition by NNRTI drugs.
Nat Commun, 12, 2021
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6FIQ
 | | DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% | | Descriptor: | 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, CHLORIDE ION, Epithelial discoidin domain-containing receptor 1 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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7SD2
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5LGN
 | | Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 19 | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | Authors: | Mattevi, A, Ciossani, G. | | Deposit date: | 2016-07-07 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration.
J. Med. Chem., 60, 2017
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6OQ8
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8BMX
 | | Bacteroides thetaiotaomicron B12 TonB dependent transporter in complex with a surface lipoprotein | | Descriptor: | Putative TonB-linked outer membrane receptor, YncE family protein | | Authors: | Abellon-Ruiz, J, Jana, K, Silale, A, Basle, A, Kleinekathofer, U, van den Berg, B. | | Deposit date: | 2022-11-11 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.72 Å) | | Cite: | BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides.
Nat Commun, 14, 2023
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