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7DEU
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BU of 7deu by Molmil
Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody scFv
Authors:Zhang, Z, Zhang, G, Li, X, Rao, Z, Guo, Y.
Deposit date:2020-11-05
Release date:2021-03-31
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes.
Plos Biol., 19, 2021
5J87
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BU of 5j87 by Molmil
Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor
Descriptor: N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide, Tyrosine-protein kinase BTK
Authors:Yun, C.H, Zhang, S.
Deposit date:2016-04-07
Release date:2017-04-19
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor.
Eur J Med Chem, 131, 2017
2XTJ
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BU of 2xtj by Molmil
The crystal structure of PCSK9 in complex with 1D05 Fab
Descriptor: CALCIUM ION, FAB FROM A HUMAN MONOCLONAL ANTIBODY, 1D05, ...
Authors:Di Marco, S, Volpari, C, Carfi, A.
Deposit date:2010-10-10
Release date:2010-11-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:A Pcsk9-Binding Antibody that Structurally Mimics the Egf(A) Domain of Ldl-Receptor Reduces Ldl Cholesterol in Vivo.
J.Lipid Res., 52, 2011
6WL3
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BU of 6wl3 by Molmil
preTCRbeta-pMHC complex crystal structure
Descriptor: ARG-GLY-TYR-LEU-TYR-GLN-GLY-LEU, H-2 class I histocompatibility antigen, K-B alpha chain, ...
Authors:Li, X, Mallis, R.J, Mizsei, R, Tan, K, Reinherz, E.L, Wang, J.
Deposit date:2020-04-18
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.45 Å)
Cite:Pre-T cell receptors topologically sample self-ligands during thymocyte beta-selection.
Science, 371, 2021
6WL2
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BU of 6wl2 by Molmil
preTCRbeta-pMHC complex crystal structure
Descriptor: ARG-GLY-TYR-VAL-TYR-GLN-GLY-LEU, H-2 class I histocompatibility antigen, K-B alpha chain, ...
Authors:Li, X, Mallis, R.J, Mizsei, R, Tan, K, Reinherz, E.L, Wang, J.
Deposit date:2020-04-18
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Pre-T cell receptors topologically sample self-ligands during thymocyte beta-selection.
Science, 371, 2021
6WL4
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BU of 6wl4 by Molmil
preTCRbeta-pMHC complex crystal structure
Descriptor: ARG-GLY-TYR-VAL-TYR-GLN-GLY-LEU, H-2 class I histocompatibility antigen, K-B alpha chain, ...
Authors:Li, X, Mallis, R.J, Mizsei, R, Tan, K, Reinherz, E.L, Wang, J.
Deposit date:2020-04-18
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Pre-T cell receptors topologically sample self-ligands during thymocyte beta-selection.
Science, 371, 2021
1I5U
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BU of 1i5u by Molmil
SOLUTION STRUCTURE OF CYTOCHROME B5 TRIPLE MUTANT (E48A/E56A/D60A)
Descriptor: CYTOCHROME B5, PROTOPORPHYRIN IX CONTAINING FE
Authors:Qian, C, Yao, Y, Tang, W, Wang, J, Zhongxian, H.
Deposit date:2001-02-28
Release date:2001-03-21
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Effects of charged amino-acid mutation on the solution structure of cytochrome b(5) and binding between cytochrome b(5) and cytochrome c.
Protein Sci., 10, 2001
8I8Y
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BU of 8i8y by Molmil
A mutant of the C-terminal complex of proteins 4.1G and NuMA
Descriptor: Engineered protein
Authors:Hu, X.
Deposit date:2023-02-06
Release date:2023-04-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Combined prediction and design reveals the target recognition mechanism of an intrinsically disordered protein interaction domain.
Proc.Natl.Acad.Sci.USA, 120, 2023
6L4R
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BU of 6l4r by Molmil
Crystal structure of Enterovirus D68 RdRp
Descriptor: RdRp
Authors:Wang, M.L, Li, L, Zhang, Y, Chen, Y.P, Su, D.
Deposit date:2019-10-21
Release date:2020-06-10
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.147 Å)
Cite:Structure of the enterovirus D68 RNA-dependent RNA polymerase in complex with NADPH implicates an inhibitor binding site in the RNA template tunnel.
J.Struct.Biol., 211, 2020
4Z0C
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BU of 4z0c by Molmil
Crystal structure of TLR13-ssRNA13 complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (5'-R(P*AP*CP*GP*GP*AP*AP*AP*GP*AP*CP*CP*CP*C)-3'), ...
Authors:Song, W, Han, Z, Chai, J.
Deposit date:2015-03-26
Release date:2015-10-07
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for specific recognition of single-stranded RNA by Toll-like receptor 13
Nat.Struct.Mol.Biol., 22, 2015
6M1J
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BU of 6m1j by Molmil
The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12x
Descriptor: 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid, DIMETHYL SULFOXIDE, DNA gyrase subunit B, ...
Authors:Xu, Z.H, Zhou, Z.
Deposit date:2020-02-26
Release date:2020-09-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
J.Med.Chem., 63, 2020
6M1S
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BU of 6m1s by Molmil
The DNA Gyrase B ATP binding domain of PSEUDOMONAS AERUGINOSA in complex with compound 12o
Descriptor: 3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid, CHLORIDE ION, DNA gyrase subunit B, ...
Authors:Xu, Z.H, Zhou, Z.
Deposit date:2020-02-26
Release date:2020-09-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.254 Å)
Cite:Discovery of Pyrido[2,3-b]indole Derivatives with Gram-Negative Activity Targeting Both DNA Gyrase and Topoisomerase IV.
J.Med.Chem., 63, 2020
4K3D
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BU of 4k3d by Molmil
Crystal structure of bovine antibody BLV1H12 with ultralong CDR H3
Descriptor: BOVINE ANTIBODY WITH ULTRALONG CDR H3, HEAVY CHAIN, LIGHT CHAIN, ...
Authors:Ekiert, D.C, Wang, F, Wilson, I.A.
Deposit date:2013-04-10
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Reshaping antibody diversity.
Cell(Cambridge,Mass.), 153, 2013
4K3E
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BU of 4k3e by Molmil
Crystal structure of bovine antibody BLV5B8 with ultralong CDR H3
Descriptor: BOVINE ANTIBODY WITH ULTRALONG CDR H3, HEAVY CHAIN, LIGHT CHAIN, ...
Authors:Ekiert, D.C, Wang, F, Wilson, I.A.
Deposit date:2013-04-10
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Reshaping antibody diversity.
Cell(Cambridge,Mass.), 153, 2013
8XRU
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BU of 8xru by Molmil
The crystal structure of a GH3 enzyme CcBgl3B with glycerol
Descriptor: CALCIUM ION, GH3 enzyme CcBgl3B, GLYCEROL
Authors:Su, J.Y.
Deposit date:2024-01-08
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:A trapped covalent intermediate as a key catalytic element in the hydrolysis of a GH3 beta-glucosidase: An X-ray crystallographic and biochemical study.
Int.J.Biol.Macromol., 265, 2024
8WKJ
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BU of 8wkj by Molmil
The crystal structure of aspartate aminotransferases Lpg0070 from Legionella pneumophila
Descriptor: Aminotransferase, PYRIDOXAL-5'-PHOSPHATE
Authors:Gao, Y.S, Hua, L, Xie, R.
Deposit date:2023-09-27
Release date:2023-12-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of an aspartate aminotransferase Lpg0070 from Legionella pneumophila.
Biochem.Biophys.Res.Commun., 689, 2023
8XRX
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BU of 8xrx by Molmil
The crystal structure of a GH3 enzyme CcBgl3B with glucose and gentiobiose
Descriptor: CALCIUM ION, GH3 enzyme CcBgl3B, alpha-D-glucopyranose, ...
Authors:Su, J.Y.
Deposit date:2024-01-08
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A trapped covalent intermediate as a key catalytic element in the hydrolysis of a GH3 beta-glucosidase: An X-ray crystallographic and biochemical study.
Int.J.Biol.Macromol., 265, 2024
8XRT
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BU of 8xrt by Molmil
The crystal structure of a GH3 enzyme CcBgl3B
Descriptor: CALCIUM ION, GH3 enzyme CcBgl3B
Authors:Su, J.Y.
Deposit date:2024-01-08
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A trapped covalent intermediate as a key catalytic element in the hydrolysis of a GH3 beta-glucosidase: An X-ray crystallographic and biochemical study.
Int.J.Biol.Macromol., 265, 2024
8XRV
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BU of 8xrv by Molmil
The crystal structure of a GH3 enzyme CcBgl3B with glucose
Descriptor: CALCIUM ION, GH3 enzyme CcBgl3B, beta-D-glucopyranose
Authors:Su, J.Y.
Deposit date:2024-01-08
Release date:2024-04-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A trapped covalent intermediate as a key catalytic element in the hydrolysis of a GH3 beta-glucosidase: An X-ray crystallographic and biochemical study.
Int.J.Biol.Macromol., 265, 2024
7D0J
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BU of 7d0j by Molmil
Photosystem I-LHCI-LHCII of Chlamydomonas reinhardtii
Descriptor: (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ...
Authors:Wang, W.D, Shen, L.L, Huang, Z.H, Han, G.Y, Zhang, X, Shen, J.R.
Deposit date:2020-09-10
Release date:2021-03-03
Method:ELECTRON MICROSCOPY (3.42 Å)
Cite:Structure of photosystem I-LHCI-LHCII from the green alga Chlamydomonas reinhardtii in State 2.
Nat Commun, 12, 2021
6L35
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BU of 6l35 by Molmil
PSI-LHCI Supercomplex from Physcometrella patens
Descriptor: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
Authors:Zhao, L, Yan, Q.J, Qin, X.C.
Deposit date:2019-10-09
Release date:2021-02-10
Last modified:2021-03-03
Method:ELECTRON MICROSCOPY (3.23 Å)
Cite:Antenna arrangement and energy-transfer pathways of PSI-LHCI from the moss Physcomitrella patens.
Cell Discov, 7, 2021
6XDB
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BU of 6xdb by Molmil
Crystal structure of IRE1a in complex with G-6904
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Wallweber, H.A, Weiru, W.
Deposit date:2020-06-10
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
7D6V
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BU of 7d6v by Molmil
Mycobacterium smegmatis Sdh1 in complex with UQ1
Descriptor: (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ...
Authors:Zhou, X, Gao, Y, Wang, Q, Gong, H, Rao, Z.
Deposit date:2020-10-02
Release date:2021-04-07
Last modified:2022-02-16
Method:ELECTRON MICROSCOPY (2.53 Å)
Cite:Architecture of the mycobacterial succinate dehydrogenase with a membrane-embedded Rieske FeS cluster.
Proc.Natl.Acad.Sci.USA, 118, 2021
7D6X
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BU of 7d6x by Molmil
Mycobacterium smegmatis Sdh1 complex in the apo form
Descriptor: (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ...
Authors:Zhou, X, Gao, Y, Wang, Q, Gong, H, Rao, Z.
Deposit date:2020-10-02
Release date:2021-04-07
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (2.88 Å)
Cite:Architecture of the mycobacterial succinate dehydrogenase with a membrane-embedded Rieske FeS cluster.
Proc.Natl.Acad.Sci.USA, 118, 2021
5HU9
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BU of 5hu9 by Molmil
Crystal structure of ABL1 in complex with CHMFL-074
Descriptor: 1,2-ETHANEDIOL, 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide, CHLORIDE ION, ...
Authors:Kong, L.L, Yun, C.H.
Deposit date:2016-01-27
Release date:2016-07-13
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.529 Å)
Cite:Discovery and characterization of a novel potent type II native and mutant BCR-ABL inhibitor (CHMFL-074) for Chronic Myeloid Leukemia (CML)
Oncotarget, 7, 2016

222624

数据于2024-07-17公开中

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