8IM6
| Crystal structure of HCoV 229E main protease in complex with PF07304814 | Descriptor: | 3C-like proteinase, [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate | Authors: | Zhou, Y.R, Zeng, P, Zhang, J, Li, J. | Deposit date: | 2023-03-06 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural basis of main proteases of HCoV-229E bound to inhibitor PF-07304814 and PF-07321332. Biochem.Biophys.Res.Commun., 657, 2023
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6J9O
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3CCC
| Crystal Structure of Human DPP4 in complex with a benzimidazole derivative | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile, ... | Authors: | Wallace, M.B, Skene, R.J. | Deposit date: | 2008-02-25 | Release date: | 2008-10-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Structure-based design and synthesis of benzimidazole derivatives as dipeptidyl peptidase IV inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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4ISG
| Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide | Descriptor: | (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Hosfield, D, Skene, R.J. | Deposit date: | 2013-01-16 | Release date: | 2013-03-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | Design, synthesis and SAR of novel glucokinase activators. Bioorg.Med.Chem.Lett., 23, 2013
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4LKO
| Crystal structure of human DPP-IV in complex with BMS-744891 | Descriptor: | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4 | Authors: | Klei, H.E. | Deposit date: | 2013-07-08 | Release date: | 2013-09-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778). J.Med.Chem., 56, 2013
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4JH0
| Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide | Descriptor: | 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide, Dipeptidyl peptidase 4 | Authors: | Klei, H.E. | Deposit date: | 2013-03-04 | Release date: | 2013-09-04 | Last modified: | 2013-10-09 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778). J.Med.Chem., 56, 2013
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4ISE
| Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide | Descriptor: | (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Hosfield, D, Skene, R.J. | Deposit date: | 2013-01-16 | Release date: | 2013-03-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Design, synthesis and SAR of novel glucokinase activators. Bioorg.Med.Chem.Lett., 23, 2013
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5U6C
| Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor | Descriptor: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase Mer | Authors: | Gajiwala, K.S, Ferre, R.A. | Deposit date: | 2016-12-07 | Release date: | 2017-07-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase. J. Biol. Chem., 292, 2017
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5U6B
| Structure of the Axl kinase domain in complex with a macrocyclic inhibitor | Descriptor: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase receptor UFO | Authors: | Gajiwala, K.S, Grodsky, N. | Deposit date: | 2016-12-07 | Release date: | 2017-07-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase. J. Biol. Chem., 292, 2017
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5IL1
| Crystal structure of SAM-bound METTL3-METTL14 complex | Descriptor: | 1,2-ETHANEDIOL, METTL14, METTL3, ... | Authors: | Wang, X, Guan, Z, Zou, T, Yin, P. | Deposit date: | 2016-03-04 | Release date: | 2016-05-25 | Last modified: | 2016-06-29 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structural basis of N6-adenosine methylation by the METTL3-METTL14 complex Nature, 534, 2016
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5IL0
| Crystal structural of the METTL3-METTL14 complex for N6-adenosine methylation | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, METTL14, ... | Authors: | Wang, X, Guan, Z, Zou, T, Yin, P. | Deposit date: | 2016-03-04 | Release date: | 2016-05-25 | Last modified: | 2016-06-29 | Method: | X-RAY DIFFRACTION (1.882 Å) | Cite: | Structural basis of N6-adenosine methylation by the METTL3-METTL14 complex Nature, 534, 2016
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5IL2
| Crystal structure of SAH-bound METTL3-METTL14 complex | Descriptor: | 1,2-ETHANEDIOL, METTL14, METTL3, ... | Authors: | Wang, X, Guan, Z, Zou, T, Yin, P. | Deposit date: | 2016-03-04 | Release date: | 2016-05-25 | Last modified: | 2016-06-29 | Method: | X-RAY DIFFRACTION (1.606 Å) | Cite: | Structural basis of N6-adenosine methylation by the METTL3-METTL14 complex Nature, 534, 2016
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7JLK
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7JLN
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7JXY
| Structure of TTBK1 kinase domain in complex with Compound 18 | Descriptor: | (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol, Tau-tubulin kinase 1 | Authors: | Chodaprambil, J.V. | Deposit date: | 2020-08-28 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo. J.Med.Chem., 64, 2021
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7JXX
| Structure of TTBK1 kinase domain in complex with Compound 3 | Descriptor: | 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, SODIUM ION, Tau-tubulin kinase 1 | Authors: | Chodaprambil, J.V. | Deposit date: | 2020-08-28 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo. J.Med.Chem., 64, 2021
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5UGH
| Crystal structure of Mat2a bound to the allosteric inhibitor PF-02929366 | Descriptor: | 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine, S-adenosylmethionine synthase isoform type-2 | Authors: | Kaiser, S.E, Feng, J, Stewart, A.E. | Deposit date: | 2017-01-08 | Release date: | 2017-05-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.062 Å) | Cite: | Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A. Nat. Chem. Biol., 13, 2017
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6LYN
| CD146 D4-D5/AA98 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, AA98 Fab heavy chain, ... | Authors: | Chen, X, Yan, X. | Deposit date: | 2020-02-14 | Release date: | 2021-02-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.776 Å) | Cite: | Structure basis for AA98 inhibition on the activation of endothelial cells mediated by CD146. Iscience, 24, 2021
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4DCH
| Insights into Glucokinase Activation Mechanism: Observation of Multiple Distinct Protein Conformations | Descriptor: | (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Greasley, S.E, Hickey, M, Feng, J, Garcia, E. | Deposit date: | 2012-01-17 | Release date: | 2012-02-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS. J.Biol.Chem., 287, 2012
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6VRQ
| Crystal structure of gl12A21 Fab in complex with anti-idiotypic iv12 Fab | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Aljedani, S.S, Weidle, C, Pancera, M. | Deposit date: | 2020-02-08 | Release date: | 2021-02-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Development of a VRC01-class germline targeting immunogen derived from anti-idiotypic antibodies. Cell Rep, 35, 2021
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6IHH
| Crystal structure of RasADH F12 from Ralstonia.sp in complex with NADPH and A6O | Descriptor: | (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one, Alclohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, H.L, Chen, X, Liu, W.D, Wu, Q.Q, Zhu, D.M. | Deposit date: | 2018-09-30 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase. Nat Catal, 2, 2019
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4NSC
| Crystal Structure of CBARA1 in the Apo-form | Descriptor: | Calcium uptake protein 1, mitochondrial | Authors: | Wang, L, Yang, X, Li, S, Shen, Y. | Deposit date: | 2013-11-28 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural and mechanistic insights into MICU1 regulation of mitochondrial calcium uptake. Embo J., 33, 2014
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6IHI
| Crystal structure of RasADH 3B3/I91V from Ralstonia.sp in complex with NADPH and A6O | Descriptor: | (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one, Alclohol dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, H.L, Chen, X, Liu, W.D, Wu, Q.Q, Zhu, D.M. | Deposit date: | 2018-09-30 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Efficient reductive desymmetrization of bulky 1,3-cyclodiketones enabled by structure-guided directed evolution of a carbonyl reductase. Nat Catal, 2, 2019
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6KTO
| Crystal structure of human SHLD3-C-REV7-O-REV7-SHLD2 complex | Descriptor: | Mitotic spindle assembly checkpoint protein MAD2B, Shieldin complex subunit 2, Shieldin complex subunit 3 | Authors: | Liang, L, Yin, Y. | Deposit date: | 2019-08-28 | Release date: | 2020-04-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.4497633 Å) | Cite: | Molecular basis for assembly of the shieldin complex and its implications for NHEJ. Nat Commun, 11, 2020
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4NSD
| Crystal Structure of CBARA1 in the Ca2+ Binding Form | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Wang, L, Yang, X, Li, S, Shen, Y. | Deposit date: | 2013-11-28 | Release date: | 2014-02-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and mechanistic insights into MICU1 regulation of mitochondrial calcium uptake. Embo J., 33, 2014
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