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7MGJ
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BU of 7mgj by Molmil
TNNI3K complexed with N-methyl-4-(4-(3-(3-(trifluoromethyl) phenyl) ureido) phenoxy)picolinamide
Descriptor: N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide, Serine/threonine-protein kinase TNNI3K
Authors:Shewchuk, L.M.
Deposit date:2021-04-12
Release date:2021-11-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38 alpha , and B-Raf.
J.Med.Chem., 64, 2021
7MGK
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BU of 7mgk by Molmil
TNNI3K complexed with 1-(3,5-dichloro-4-((6-(methylamino)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
Descriptor: N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea, Serine/threonine-protein kinase TNNI3K
Authors:Shewchuk, L.M.
Deposit date:2021-04-12
Release date:2021-11-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Identification of Diarylurea Inhibitors of the Cardiac-Specific Kinase TNNI3K by Designing Selectivity Against VEGFR2, p38 alpha , and B-Raf.
J.Med.Chem., 64, 2021
3TY5
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BU of 3ty5 by Molmil
Crystal Structure of C. thermocellum PNKP Ligase domain in complex with ATP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Polynucleotide 2',3'-cyclic phosphate phosphodiesterase / polynucleotide 5'-hydroxyl-kinase / polynucleotide 3'-phosphatase, ...
Authors:Smith, P, Wang, L, Shuman, S.
Deposit date:2011-09-23
Release date:2012-01-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Proc.Natl.Acad.Sci.USA, 109, 2012
3F2A
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BU of 3f2a by Molmil
Crystal structure of human Pim-1 in complex with DAPPA
Descriptor: (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, MAGNESIUM ION, Proto-oncogene serine/threonine-protein kinase Pim-1
Authors:Qian, K.
Deposit date:2008-10-29
Release date:2009-03-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode.
J.Med.Chem., 52, 2009
2KNG
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BU of 2kng by Molmil
Solution structure of C-domain of Lsr2
Descriptor: Protein lsr2
Authors:Li, Y, Xia, B.
Deposit date:2009-08-22
Release date:2010-03-16
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Lsr2 is a nucleoid-associated protein that targets AT-rich sequences and virulence genes in Mycobacterium tuberculosis
Proc.Natl.Acad.Sci.USA, 2010
3TY9
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BU of 3ty9 by Molmil
Crystal Structure of C. Thermocellum PNKP Ligase Domain AMP-Adenylate
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, ...
Authors:Smith, P, Wang, L, Shuman, S.
Deposit date:2011-09-24
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Proc.Natl.Acad.Sci.USA, 109, 2012
3TY8
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BU of 3ty8 by Molmil
Crystal Structure of C. Thermocellum PNKP Ligase Domain Apo Form
Descriptor: D(-)-TARTARIC ACID, GLYCEROL, Polynucleotide 2',3'-cyclic phosphate phosphodiesterase / polynucleotide 5'-hydroxyl-kinase / polynucleotide 3'-phosphatase
Authors:Smith, P, Wang, L, Shuman, S.
Deposit date:2011-09-23
Release date:2012-01-25
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The adenylyltransferase domain of bacterial Pnkp defines a unique RNA ligase family.
Proc.Natl.Acad.Sci.USA, 109, 2012
3GTA
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BU of 3gta by Molmil
Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic
Descriptor: 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Baculoviral IAP repeat-containing 7, ...
Authors:Franklin, M.C, Fairbrother, W.J, Cohen, F.
Deposit date:2009-03-27
Release date:2010-03-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Antagonists of inhibitor of apoptosis proteins based on thiazole amide isosteres.
Bioorg.Med.Chem.Lett., 20, 2010
8SAK
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BU of 8sak by Molmil
BtCoV-422 in complex with neutralizing antibody JC57-11
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:McFadden, E, McLellan, J.S.
Deposit date:2023-04-01
Release date:2023-10-04
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (3 Å)
Cite:A MERS-CoV antibody neutralizes a pre-emerging group 2c bat coronavirus.
Sci Transl Med, 15, 2023
8SLN
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BU of 8sln by Molmil
Crystal structure of Deinococcus geothermalis PprI complexed with ssDNA
Descriptor: DNA (29-MER), MANGANESE (II) ION, Zn dependent hydrolase fused to HTH domain, ...
Authors:Zhao, Y, Lu, H.
Deposit date:2023-04-23
Release date:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Deinococcus protease PprI senses DNA damage by directly interacting with single-stranded DNA.
Nat Commun, 15, 2024
8SLM
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BU of 8slm by Molmil
Crystal structure of Deinococcus geothermalis PprI
Descriptor: MANGANESE (II) ION, SULFATE ION, Zn dependent hydrolase fused to HTH domain, ...
Authors:Zhao, Y, Lu, H.
Deposit date:2023-04-23
Release date:2024-03-13
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:The Deinococcus protease PprI senses DNA damage by directly interacting with single-stranded DNA.
Nat Commun, 15, 2024
3L8G
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BU of 3l8g by Molmil
Crystal Structure of D,D-heptose 1.7-bisphosphate phosphatase from E. Coli complexed with D-glycero-D-manno-heptose 1 ,7-bisphosphate
Descriptor: 1,7-di-O-phosphono-L-glycero-beta-D-manno-heptopyranose, D,D-heptose 1,7-bisphosphate phosphatase, MAGNESIUM ION, ...
Authors:Nguyen, H, Peisach, E, Allen, K.N.
Deposit date:2009-12-31
Release date:2010-02-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structural Determinants of Substrate Recognition in the HAD Superfamily Member d-glycero-d-manno-Heptose-1,7-bisphosphate Phosphatase (GmhB) .
Biochemistry, 49, 2010
3L8H
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BU of 3l8h by Molmil
Crystal Structure of D,D-heptose 1.7-bisphosphate phosphatase from B. bronchiseptica complexed with magnesium and phosphate
Descriptor: FORMIC ACID, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Nguyen, H, Peisach, E, Allen, K.N.
Deposit date:2009-12-31
Release date:2010-02-02
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural Determinants of Substrate Recognition in the HAD Superfamily Member d-glycero-d-manno-Heptose-1,7-bisphosphate Phosphatase (GmhB) .
Biochemistry, 49, 2010
7WSH
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BU of 7wsh by Molmil
Cryo-EM structure of SARS-CoV-2 spike receptor-binding domain in complex with sea lion ACE2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, Spike protein S1, ...
Authors:Li, S, Han, P, Qi, J.
Deposit date:2022-01-29
Release date:2022-11-09
Method:ELECTRON MICROSCOPY (2.89 Å)
Cite:Cross-species recognition and molecular basis of SARS-CoV-2 and SARS-CoV binding to ACE2s of marine animals.
Natl Sci Rev, 9, 2022
7WSG
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BU of 7wsg by Molmil
Cryo-EM structure of SARS-CoV spike receptor-binding domain in complex with sea lion ACE2
Descriptor: Angiotensin-converting enzyme, Spike protein S1, ZINC ION
Authors:Li, S, Han, P, Qi, J.
Deposit date:2022-01-29
Release date:2022-11-09
Method:ELECTRON MICROSCOPY (3.03 Å)
Cite:Cross-species recognition and molecular basis of SARS-CoV-2 and SARS-CoV binding to ACE2s of marine animals.
Natl Sci Rev, 9, 2022
7WSF
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BU of 7wsf by Molmil
Cryo-EM structure of SARS-CoV spike receptor-binding domain in complex with minke whale ACE2
Descriptor: Angiotensin-converting enzyme, Spike protein S1, ZINC ION
Authors:Li, S, Han, P, Qi, J.
Deposit date:2022-01-29
Release date:2022-10-19
Method:ELECTRON MICROSCOPY (2.87 Å)
Cite:Cross-species recognition and molecular basis of SARS-CoV-2 and SARS-CoV binding to ACE2s of marine animals.
Natl Sci Rev, 9, 2022
7WSE
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BU of 7wse by Molmil
Cryo-EM structure of SARS-CoV-2 spike receptor-binding domain complexed with its receptor minke whale ACE2
Descriptor: Angiotensin-converting enzyme, Spike protein S1, ZINC ION
Authors:Li, S, Han, P.
Deposit date:2022-01-29
Release date:2022-10-19
Method:ELECTRON MICROSCOPY (2.93 Å)
Cite:Cross-species recognition and molecular basis of SARS-CoV-2 and SARS-CoV binding to ACE2s of marine animals.
Natl Sci Rev, 9, 2022
8U4E
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BU of 8u4e by Molmil
Cryo-EM structure of long form insulin receptor (IR-B) with three IGF2 bound, asymmetric conformation.
Descriptor: Insulin receptor, Insulin-like growth factor II
Authors:An, W, Hall, C, Li, J, Huang, A, Wu, J, Park, J, Bai, X.C, Choi, E.
Deposit date:2023-09-10
Release date:2024-03-27
Last modified:2024-04-03
Method:ELECTRON MICROSCOPY (4.2 Å)
Cite:Activation of the insulin receptor by insulin-like growth factor 2.
Nat Commun, 15, 2024
8U4B
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BU of 8u4b by Molmil
Cryo-EM structure of long form insulin receptor (IR-B) in the apo state
Descriptor: Insulin receptor
Authors:An, W, Hall, C, Li, J, Huang, A, Wu, J, Park, J, Bai, X.C, Choi, E.
Deposit date:2023-09-10
Release date:2024-03-27
Last modified:2024-04-03
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Activation of the insulin receptor by insulin-like growth factor 2.
Nat Commun, 15, 2024
8U4C
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BU of 8u4c by Molmil
Cryo-EM structure of long form insulin receptor (IR-B) with four IGF2 bound, symmetric conformation.
Descriptor: Insulin receptor, Insulin-like growth factor II
Authors:An, W, Hall, C, Li, J, Huang, A, Wu, J, Park, J, Bai, X.C, Choi, E.
Deposit date:2023-09-10
Release date:2024-03-27
Last modified:2024-04-03
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Activation of the insulin receptor by insulin-like growth factor 2.
Nat Commun, 15, 2024
8UWL
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BU of 8uwl by Molmil
5-HT2AR bound to Lisuride in complex with a mini-Gq protein and an active-state stabilizing single-chain variable fragment (scFv16) obtained by cryo-electron microscopy (cryoEM)
Descriptor: 5-hydroxytryptamine receptor 2A, G protein subunit q (Gi2-mini-Gq chimera), Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Barros-Alvarez, X, Kim, K, Panova, O, Roth, B.L, Skiniotis, G.
Deposit date:2023-11-06
Release date:2024-05-29
Last modified:2024-07-03
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:AlphaFold2 structures guide prospective ligand discovery.
Science, 384, 2024
8W4U
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BU of 8w4u by Molmil
human KCNQ2-CaM in complex with PIP2 and HN37
Descriptor: Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ...
Authors:Ma, D, Li, X, Guo, J.
Deposit date:2023-08-25
Release date:2023-12-13
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
3OLR
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BU of 3olr by Molmil
PTPN22 in complex with consensus phospho-tyrosine peptide 1
Descriptor: SKAP2, Tyrosine-protein phosphatase non-receptor type 22
Authors:Yu, X, Sun, J.-P, Zhang, S, Zhang, Z.-Y.
Deposit date:2010-08-26
Release date:2011-06-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure basis of LYP substrate specificity revealed by reverse alanine screening and crystallography
To be Published
3OMH
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BU of 3omh by Molmil
Crystal structure of PTPN22 in complex with SKAP-HOM pTyr75 peptide
Descriptor: Src kinase-associated phosphoprotein 2, Tyrosine-protein phosphatase non-receptor type 22
Authors:Yu, X, Sun, J.-P, Zhang, S, Zhang, Z.-Y.
Deposit date:2010-08-26
Release date:2011-06-29
Last modified:2011-09-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Substrate Specificity of Lymphoid-specific Tyrosine Phosphatase (Lyp) and Identification of Src Kinase-associated Protein of 55 kDa Homolog (SKAP-HOM) as a Lyp Substrate.
J.Biol.Chem., 286, 2011
6UJG
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BU of 6ujg by Molmil
Crystal structure of human GAC in complex with inhibitor UPGL00012
Descriptor: Glutaminase kidney isoform, mitochondrial, N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Authors:Huang, Q, Cerione, R.A.
Deposit date:2019-10-03
Release date:2020-10-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of human GAC in complex with inhibitor UPGL00012
To Be Published

224004

数据于2024-08-21公开中

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