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3KCO
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BU of 3kco by Molmil
Room temperature neutron structure of D-Xylose Isomerase in complex with two Ni2+ cations and d12-D-glucose in the linear form (refined jointly with X-ray structure 3KBN)
Descriptor: D-glucose, NICKEL (II) ION, Xylose isomerase
Authors:Kovalevsky, A.Y, Langan, P.
Deposit date:2009-10-21
Release date:2010-06-16
Last modified:2024-04-03
Method:NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
Cite:Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study.
Structure, 18, 2010
1JR7
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BU of 1jr7 by Molmil
CRYSTAL STRUCTURE OF GAB REVEALS OXIDOREDUCTASE FOLD
Descriptor: FE (II) ION, HYPOTHETICAL 37.4 KDA PROTEIN IN ILEY-GABD INTERGENIC REGION
Authors:Lima, C.D, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2001-08-12
Release date:2001-08-22
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural genomics: a pipeline for providing structures for the biologist.
Protein Sci., 11, 2002
8U7X
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BU of 8u7x by Molmil
Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with inhibitor compound 24
Descriptor: (3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine, Tyrosine-protein phosphatase non-receptor type 11
Authors:Mou, T.C.
Deposit date:2023-09-15
Release date:2024-01-03
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Discovery of 5-Azaquinoxaline Derivatives as Potent and Orally Bioavailable Allosteric SHP2 Inhibitors.
Acs Med.Chem.Lett., 14, 2023
7WL3
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BU of 7wl3 by Molmil
CVB5 expended empty particle
Descriptor: Capsid protein, Genome polyprotein
Authors:Yang, P, Wang, K.
Deposit date:2022-01-12
Release date:2022-03-30
Last modified:2024-06-26
Method:ELECTRON MICROSCOPY (2.95 Å)
Cite:Atomic Structures of Coxsackievirus B5 Provide Key Information on Viral Evolution and Survival.
J.Virol., 96, 2022
8U7W
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BU of 8u7w by Molmil
Crystal structure of non-receptor protein tyrosine phosphatase SHP2 in complex with inhibitor compound 7
Descriptor: 1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11
Authors:Mou, T.C.
Deposit date:2023-09-15
Release date:2024-01-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Discovery of 5-Azaquinoxaline Derivatives as Potent and Orally Bioavailable Allosteric SHP2 Inhibitors.
Acs Med.Chem.Lett., 14, 2023
7ENS
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BU of 7ens by Molmil
Crystal structure of Mycobacterium tuberculosis tryptophanyl-tRNA synthetase complexed with Indolmycin and ATP
Descriptor: (5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Xu, M, Chen, S.
Deposit date:2021-04-19
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Acs Chem.Biol., 17, 2022
7EL8
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BU of 7el8 by Molmil
Crystal structure of Mycobacterium tuberculosis tryptophanyl-tRNA synthetase
Descriptor: Tryptophan--tRNA ligase
Authors:Xu, M, Chen, S.
Deposit date:2021-04-09
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Acs Chem.Biol., 17, 2022
7ENT
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BU of 7ent by Molmil
Crystal structure of Mycobacterium tuberculosis tryptophanyl-tRNA synthetase complexed with Y-13 and ATP
Descriptor: (5S)-2-(methylamino)-5-[(1R)-1-(4-methyl-1H-indol-3-yl)ethyl]-1,3-oxazol-4-one, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Xu, M, Chen, S.
Deposit date:2021-04-19
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Acs Chem.Biol., 17, 2022
3JXS
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BU of 3jxs by Molmil
Crystal structure of XG34, an evolved xyloglucan binding CBM
Descriptor: ACETATE ION, CALCIUM ION, Xylanase
Authors:Divne, C, Tan, T.-C, Brumer, H, Gullfot, F.
Deposit date:2009-09-21
Release date:2009-10-27
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The crystal structure of XG-34, an evolved xyloglucan-specific carbohydrate-binding module.
Proteins, 78, 2009
7F7N
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BU of 7f7n by Molmil
Solution structure of apo-WhiB4 from Mycobacterium tuberculosis
Descriptor: Transcriptional regulator WhiB4
Authors:Xia, B, Duan, B.
Deposit date:2021-06-30
Release date:2021-11-10
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:DNA binding mechanism of WhiB4 from Mycobacterium tuberculosis
Magn Reson Lett, 2, 2022
7EV3
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BU of 7ev3 by Molmil
Crystal structure of Mycobacterium tuberculosis tryptophanyl-tRNA synthetase complexed with Y-10 and ATP
Descriptor: (5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Xu, M, Chen, S.
Deposit date:2021-05-20
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Acs Chem.Biol., 17, 2022
7EV2
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BU of 7ev2 by Molmil
Crystal structure of Mycobacterium tuberculosis tryptophanyl-tRNA synthetase complexed with Y-11 and ATP
Descriptor: (5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Xu, M, Chen, S.
Deposit date:2021-05-20
Release date:2022-02-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Investigate Natural Product Indolmycin and the Synthetically Improved Analogue Toward Antimycobacterial Agents.
Acs Chem.Biol., 17, 2022
7WT9
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BU of 7wt9 by Molmil
SARS-CoV-2 Omicron variant spike RBD in complex with Fab 9A8
Descriptor: Heavy chain of Fab 9A8, Light chain of Fab 9A8, Spike glycoprotein
Authors:Wang, X, Wang, L.
Deposit date:2022-02-04
Release date:2023-06-07
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:A broader neutralizing antibody against all the current VOCs and VOIs targets unique epitope of SARS-CoV-2 RBD.
Cell Discov, 8, 2022
7WT7
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BU of 7wt7 by Molmil
SARS-CoV-2 Omicron variant spike in complex with Fab 9A8 (State 1)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 9A8, ...
Authors:Wang, X, Wang, L.
Deposit date:2022-02-04
Release date:2023-06-07
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:A broader neutralizing antibody against all the current VOCs and VOIs targets unique epitope of SARS-CoV-2 RBD.
Cell Discov, 8, 2022
7WT8
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BU of 7wt8 by Molmil
SARS-CoV-2 Omicron variant spike in complex with Fab 9A8 (State 2)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 9A8, ...
Authors:Wang, X, Wang, L.
Deposit date:2022-02-04
Release date:2023-06-07
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:A broader neutralizing antibody against all the current VOCs and VOIs targets unique epitope of SARS-CoV-2 RBD.
Cell Discov, 8, 2022
7F45
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BU of 7f45 by Molmil
Structure of an Anti-CRISPR protein
Descriptor: AcrIF5
Authors:Feng, Y.
Deposit date:2021-06-17
Release date:2022-03-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.52 Å)
Cite:AcrIF5 specifically targets DNA-bound CRISPR-Cas surveillance complex for inhibition.
Nat.Chem.Biol., 18, 2022
7XB2
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BU of 7xb2 by Molmil
CVB5-intermediate altered particle containing VP1/VP2/VP3 and RNA genome
Descriptor: Genome polyprotein
Authors:Yang, P, Wang, K.
Deposit date:2022-03-20
Release date:2022-03-30
Last modified:2024-06-26
Method:ELECTRON MICROSCOPY (2.81 Å)
Cite:Atomic Structures of Coxsackievirus B5 Provide Key Information on Viral Evolution and Survival.
J.Virol., 96, 2022
7EPQ
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BU of 7epq by Molmil
Crystal structure of exopolyphosphatase (PPX) from Porphyromonas gingivalis in complex with sulfate and magnesium ions
Descriptor: MAGNESIUM ION, Putative exopolyphosphatase, SULFATE ION
Authors:Zhang, A.
Deposit date:2021-04-27
Release date:2022-05-11
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The structure of exopolyphosphatase (PPX) from Porphyromonas gingivalis in complex with substrate analogs and magnesium ions reveals the basis for polyphosphate processivity.
J.Struct.Biol., 213, 2021
7FC5
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BU of 7fc5 by Molmil
Crystal structure of SARS-CoV-2 RBD and horse ACE2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, Spike protein S1
Authors:Wang, X.Q, Lan, J, Ge, J.W.
Deposit date:2021-07-13
Release date:2022-06-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.894 Å)
Cite:Structural insights into the binding of SARS-CoV-2, SARS-CoV, and hCoV-NL63 spike receptor-binding domain to horse ACE2.
Structure, 30, 2022
7FC6
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BU of 7fc6 by Molmil
Crystal structure of SARS-CoV RBD and horse ACE2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ...
Authors:Wang, X.Q, Lan, J, Ge, J.W.
Deposit date:2021-07-13
Release date:2022-07-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.655 Å)
Cite:Structural insights into the binding of SARS-CoV-2, SARS-CoV, and hCoV-NL63 spike receptor-binding domain to horse ACE2.
Structure, 30, 2022
8VXE
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BU of 8vxe by Molmil
Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6
Descriptor: (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14
Authors:Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A.
Deposit date:2024-02-04
Release date:2024-05-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
4CL3
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BU of 4cl3 by Molmil
1.70 A resolution structure of the malate dehydrogenase from Chloroflexus aurantiacus
Descriptor: ACETATE ION, CADMIUM ION, CHLORIDE ION, ...
Authors:Talon, R, Madern, D, Girard, E.
Deposit date:2014-01-11
Release date:2014-02-05
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:An Experimental Point of View on Hydration/Solvation in Halophilic Proteins.
Front.Microbiol., 5, 2014
8VXD
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BU of 8vxd by Molmil
Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 7
Descriptor: (4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Casein kinase I isoform delta
Authors:Thompson, A.A, Milligan, C.M, Sharma, S.
Deposit date:2024-02-04
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
8VXF
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BU of 8vxf by Molmil
Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15
Descriptor: (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta
Authors:Thompson, A.A, Milligan, C.M, Sharma, S.
Deposit date:2024-02-04
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
4MC2
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BU of 4mc2 by Molmil
HIV protease in complex with SA525P
Descriptor: (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease
Authors:Ganguly, A.K, Alluri, S.S, Wang, C, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C.
Deposit date:2013-08-21
Release date:2014-04-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014

223790

数据于2024-08-14公开中

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