6M9L
 
 | | Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping - compound 10 | | Descriptor: | 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, Mitogen-activated protein kinase 14 | | Authors: | Lane, W, Okada, K. | | Deposit date: | 2018-08-23 | | Release date: | 2019-04-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-Based p38 MAP Kinase Inhibitors: Part 1.
Chemmedchem, 14, 2019
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4O38
 | | Crystal structure of the human cyclin G associated kinase (GAK) | | Descriptor: | Cyclin-G-associated kinase, GLYCEROL, SUCCINIC ACID | | Authors: | Zhang, R, Hatzos-Skintges, C, Weger, A, Chaikuad, A, Eswaran, J, Fedorov, O, King, O, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Knapp, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structural Genomics Consortium (SGC) | | Deposit date: | 2013-12-18 | | Release date: | 2014-01-01 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Crystal structure of the human cyclin G associated kinase (GAK)
To be Published
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6DH4
 | | Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass1 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.943 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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4O4P
 | | Structure of P450 BM3 A82F F87V in complex with S-omeprazol | | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leys, D. | | Deposit date: | 2013-12-19 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Human P450-like oxidation of diverse proton pump inhibitor drugs by 'gatekeeper' mutants of flavocytochrome P450 BM3.
Biochem.J., 460, 2014
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4O36
 | | Semisynthetic RNase S1-15-H7/11-Q10 | | Descriptor: | CHLORIDE ION, Ribonuclease pancreatic, S-peptide, ... | | Authors: | Genz, M, Strater, N. | | Deposit date: | 2013-12-18 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | An Artificial Imine Reductase based on the Ribonuclease S scaffold
Chem.Cat.Chem, 2014
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5UMB
 | | Crystal structure of ATPase domain of Malaria GRP78 with ADP bound | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chaperone DnaK, MAGNESIUM ION, ... | | Authors: | Chen, Y, Antoshchenko, T, Pizarro, J.C, Song, J.H, Park, H. | | Deposit date: | 2017-01-26 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Repurposing drugs to target the malaria parasite unfolding protein response.
Sci Rep, 8, 2018
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7DVO
 | | Structure of Reaction Intermediate of Cytochrome P450 NO Reductase (P450nor) Determined by XFEL | | Descriptor: | GLYCEROL, NADP nitrous oxide-forming nitric oxide reductase, NITRIC OXIDE, ... | | Authors: | Nomura, T, Kimura, T, Kanematsu, Y, Yamashita, K, Hirata, K, Ueno, G, Murakami, H, Hisano, T, Yamagiwa, R, Takeda, H, Gopalasingam, C, Yuki, K, Kousaka, R, Yanagasawa, S, Shoji, O, Kumasaka, T, Takano, Y, Ago, H, Yamamoto, M, Sugimoto, H, Tosha, T, Kubo, M, Shiro, Y. | | Deposit date: | 2021-01-14 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Short-lived intermediate in N 2 O generation by P450 NO reductase captured by time-resolved IR spectroscopy and XFEL crystallography.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7UXG
 | | Crystal structure of putative serine protease YdgD from Escherichia coli | | Descriptor: | Serine protease | | Authors: | Stogios, P.J, Michalska, K, Skarina, T, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2022-05-05 | | Release date: | 2022-05-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal structure of putative serine protease YdgD from Escherichia coli
To Be Published
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8FIB
 | | Crystal Structure of Erwinia tracheiphila CYP114 | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Stewart Jr, C.E, Nagel, R. | | Deposit date: | 2022-12-16 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5V62
 | | Phospho-ERK2 bound to bivalent inhibitor SBP3 | | Descriptor: | 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, Mitogen-activated protein kinase 1, ... | | Authors: | Lechtenberg, B.C, Riedl, S.J. | | Deposit date: | 2017-03-15 | | Release date: | 2017-07-26 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors.
ACS Med Chem Lett, 8, 2017
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7BHN
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6DO2
 | | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine | | Descriptor: | 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Endoplasmic reticulum chaperone BiP | | Authors: | Ferrie, R.P, Chen, Y, Antoshchenko, T, Cooney, O.M, Huang, Y, Park, H.W. | | Deposit date: | 2018-06-08 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine
To Be Published
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7BHM
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4NZI
 | | Crystal structure of murine neuroglobin mutant V140W | | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Avella, G, Savino, C, Vallone, B. | | Deposit date: | 2013-12-12 | | Release date: | 2014-06-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Engineering the internal cavity of neuroglobin demonstrates the role of the haem-sliding mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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7MYR
 | | BACE-1 in complex with compound #18 | | Descriptor: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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6B0P
 | | Zinc finger Domain of WT1(-KTS form) with 12+1mer Oligonucleotide with 3' Triplet GGT | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(P*AP*CP*CP*CP*TP*CP*CP*CP*AP*CP*GP*C)-3'), DNA (5'-D(P*GP*CP*GP*TP*GP*GP*GP*AP*GP*GP*GP*T)-3'), ... | | Authors: | Horton, J.R, Cheng, X. | | Deposit date: | 2017-09-14 | | Release date: | 2018-01-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.077 Å) | | Cite: | Role for first zinc finger of WT1 in DNA sequence specificity: Denys-Drash syndrome-associated WT1 mutant in ZF1 enhances affinity for a subset of WT1 binding sites.
Nucleic Acids Res., 46, 2018
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4O00
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6B0V
 | | Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C | | Descriptor: | 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one, CALCIUM ION, GTPase KRas, ... | | Authors: | Hansen, R, Peters, U, Babbar, A, Chen, Y, Feng, J, Janes, M.R, Li, L.-S, Ren, P, Liu, Y, Zarrinkar, P.P. | | Deposit date: | 2017-09-15 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | The reactivity-driven biochemical mechanism of covalent KRASG12Cinhibitors.
Nat. Struct. Mol. Biol., 25, 2018
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6JLV
 | | Near-Atomic Resolution Structure of the CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan | | Descriptor: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Stanfield, J.K, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | | Deposit date: | 2019-03-07 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7BK2
 | | Crystal structure of CHK1-10pt-mutant complex with compound 44 | | Descriptor: | 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Dokurno, P, Surgenor, A.E, Williamson, D.S. | | Deposit date: | 2021-01-15 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
J.Med.Chem., 64, 2021
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6B16
 | | P21-activated kinase 1 in complex with a 4-azaindole inhibitor | | Descriptor: | N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine, SULFATE ION, Serine/threonine-protein kinase PAK 1 | | Authors: | Rouge, L, Wang, W. | | Deposit date: | 2017-09-16 | | Release date: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Synthesis and evaluation of a series of 4-azaindole-containing p21-activated kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
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6AMX
 | | Crystal Structure of Nucelotide Binding Domain of O-antigen polysaccharide ABC-transporter | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ABC transporter | | Authors: | Zimmer, J, Bi, Y. | | Deposit date: | 2017-08-11 | | Release date: | 2017-11-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Architecture of a channel-forming O-antigen polysaccharide ABC transporter.
Nature, 553, 2018
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7BHK
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7MYU
 | | BACE-1 in complex with compound #22 | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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4O1Y
 | | Crystal structure of Porcine Pancreatic Phospholipase A2 in complex with 1-Naphthaleneacetic acid | | Descriptor: | CALCIUM ION, NAPHTHALEN-1-YL-ACETIC ACID, Phospholipase A2, ... | | Authors: | Dileep, K.V, Remya, C, Tintu, I, Mandal, P.K, Karthe, P, Haridas, M, Sadasivan, C. | | Deposit date: | 2013-12-16 | | Release date: | 2014-01-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of Porcine Pancreatic Phospholipase A2 in complex with 1-Naphthaleneacetic acid
To be published
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