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9BFY
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BU of 9bfy by Molmil
Tri-complex of Compound-12, KRAS G12C, and CypA
Descriptor: (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name), CHLORIDE ION, GTPase KRas, ...
Authors:Tomlinson, A.C.A, Saldajeno-Concar, M, Knox, J.E, Yano, J.K.
Deposit date:2024-04-18
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Tri-complex of Compound-12, KRAS G12C, and CypA
To be published
6P3P
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BU of 6p3p by Molmil
Crystal structure of Mcl-1 in complex with compound 65
Descriptor: Induced myeloid leukemia cell differentiation protein Mcl-1, methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
Authors:Toms, A.V, Follows, B.
Deposit date:2019-05-24
Release date:2019-07-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors.
Bioorg.Med.Chem.Lett., 29, 2019
6TH2
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BU of 6th2 by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-18
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.844 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
6TGV
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BU of 6tgv by Molmil
Crystal structure of Mycobacterium smegmatis CoaBC in complex with CTP and FMN
Descriptor: 1,2-ETHANEDIOL, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein CoaBC, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-18
Release date:2020-11-25
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
4LVA
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BU of 4lva by Molmil
Fragment-based Identification of Amides Derived From trans-2-(Pyridin-3-yl)cyclopropanecarboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)
Descriptor: 1,2-ETHANEDIOL, N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide, Nicotinamide phosphoribosyltransferase, ...
Authors:Giannetti, A.M, Zheng, X, Skelton, N, Wang, W, Bravo, B, Feng, Y, Gunzner-Toste, J, Ho, Y, Hua, R, Wang, C, Zhao, Q, Liederer, B.M, Liu, Y, O'Brien, T, Oeh, J, Sampath, D, Shen, Y, Wang, L, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhao, G, Dragovich, P.S.
Deposit date:2013-07-26
Release date:2013-09-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Identification of amides derived from 1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
4WVD
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BU of 4wvd by Molmil
Identification of a novel FXR ligand that regulates metabolism
Descriptor: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, Bile acid receptor, FORMIC ACID, ...
Authors:Wang, R, Li, Y.
Deposit date:2014-11-05
Release date:2015-02-11
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:The antiparasitic drug ivermectin is a novel FXR ligand that regulates metabolism.
Nat Commun, 4, 2013
4M59
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BU of 4m59 by Molmil
Crystal structure of the pentatricopeptide repeat protein PPR10 in complex with an 18-nt psaJ RNA element
Descriptor: Chloroplast pentatricopeptide repeat protein 10, PHOSPHATE ION, psaJ RNA
Authors:Yin, P, Li, Q, Yan, C, Liu, Y, Yan, N.
Deposit date:2013-08-08
Release date:2013-10-30
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Structural basis for the modular recognition of single-stranded RNA by PPR proteins.
Nature, 504, 2013
4DSB
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BU of 4dsb by Molmil
Complex Structure of Abscisic Acid Receptor PYL3 with (+)-ABA in Spacegroup of I 212121 at 2.70A
Descriptor: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3
Authors:Zhang, X, Zhang, Q, Chen, Z.
Deposit date:2012-02-18
Release date:2012-06-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
5FGP
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BU of 5fgp by Molmil
Crystal structure of D. melanogaster Pur-alpha repeat I-II in complex with DNA.
Descriptor: CG1507-PB, isoform B, CHLORIDE ION, ...
Authors:Weber, J, Janowski, R, Niessing, D.
Deposit date:2015-12-21
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis of nucleic-acid recognition and double-strand unwinding by the essential neuronal protein Pur-alpha.
Elife, 5, 2016
6J6M
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BU of 6j6m by Molmil
Co-crystal structure of BTK kinase domain with Zanubrutinib
Descriptor: (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, IMIDAZOLE, Tyrosine-protein kinase BTK
Authors:Zhou, X, Hong, Y.
Deposit date:2019-01-15
Release date:2019-10-23
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 62, 2019
5FGO
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BU of 5fgo by Molmil
Crystal structure of D. melanogaster Pur-alpha repeat III.
Descriptor: CG1507-PB, isoform B, CHLORIDE ION
Authors:Windhager, A, Janowski, R, Niessing, D.
Deposit date:2015-12-21
Release date:2016-01-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis of nucleic-acid recognition and double-strand unwinding by the essential neuronal protein Pur-alpha.
Elife, 5, 2016
7FIV
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BU of 7fiv by Molmil
Crystal structure of the complex formed by Wolbachia cytoplasmic incompatibility factors CidA and CidBND1-ND2 from wPip(Tunis)
Descriptor: CidA_I gamma/2 protein, CidB_I b/2 protein
Authors:Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T.
Deposit date:2021-08-01
Release date:2022-04-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue.
Nat Commun, 13, 2022
7FIW
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BU of 7fiw by Molmil
Crystal structure of the complex formed by Wolbachia cytoplasmic incompatibility factors CidAwMel(ST) and CidBND1-ND2 from wPip(Pel)
Descriptor: ULP_PROTEASE domain-containing protein, bacteria factor 4,CidA I(Zeta/1) protein
Authors:Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T.
Deposit date:2021-08-01
Release date:2022-04-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue.
Nat Commun, 13, 2022
7FIU
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BU of 7fiu by Molmil
Crystal structure of the DUB domain of Wolbachia cytoplasmic incompatibility factor CidB from wMel
Descriptor: ULP_PROTEASE domain-containing protein
Authors:Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T.
Deposit date:2021-08-01
Release date:2022-04-06
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue.
Nat Commun, 13, 2022
7FIT
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BU of 7fit by Molmil
Crystal structure of Wolbachia cytoplasmic incompatibility factor CidA from wMel
Descriptor: bacteria factor 1
Authors:Xiao, Y.J, Wang, W, Chen, X, Ji, X.Y, Yang, H.T.
Deposit date:2021-08-01
Release date:2022-04-06
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Crystal Structures of Wolbachia CidA and CidB Reveal Determinants of Bacteria-induced Cytoplasmic Incompatibility and Rescue.
Nat Commun, 13, 2022
8BDP
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BU of 8bdp by Molmil
A GH20 family sulfoglycosidase Bt4394 in complex with NAG-thiazoline and sulfite
Descriptor: Beta-N-acetylhexosaminidase, CHLORIDE ION
Authors:Zhang, Z, He, Y, Jin, Y.
Deposit date:2022-10-19
Release date:2023-01-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Mechanistic and Structural Insights into the Specificity and Biological Functions of Bacterial Sulfoglycosidases
Acs Catalysis, 2022
8BAL
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BU of 8bal by Molmil
Niako3494, a bacterial protein structure in glycoside hydrolase family 20
Descriptor: Beta-N-acetylhexosaminidase, ZINC ION
Authors:Dong, M.D, Roth, C.R, Jin, Y.J.
Deposit date:2022-10-11
Release date:2023-01-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Mechanistic and Structural Insights into the Specificity and Biological Functions of Bacterial Sulfoglycosidases
Acs Catalysis, 2022
8BBL
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BU of 8bbl by Molmil
SGL a GH20 family sulfoglycosidase
Descriptor: Beta-N-acetylhexosaminidase
Authors:Dong, M.D, Roth, C.R, Jin, Y.J.
Deposit date:2022-10-13
Release date:2023-01-11
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.711 Å)
Cite:Mechanistic and Structural Insights into the Specificity and Biological Functions of Bacterial Sulfoglycosidases
Acs Catalysis, 2022
4WQ6
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BU of 4wq6 by Molmil
The crystal structure of human Nicotinamide phosphoribosyltransferase (NAMPT) in complex with N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide inhibitor (compound 21)
Descriptor: 1,2-ETHANEDIOL, N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ...
Authors:Li, D, Wang, W.
Deposit date:2014-10-21
Release date:2015-02-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Identification of nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with no evidence of CYP3A4 time-dependent inhibition and improved aqueous solubility.
Bioorg.Med.Chem.Lett., 25, 2015
6FWB
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BU of 6fwb by Molmil
Crystal structure of Mat2A at 1.79 Angstron resolution
Descriptor: GLYCEROL, S-adenosylmethionine synthase isoform type-2, SODIUM ION, ...
Authors:Zhou, A, Wei, Z, Bai, J, Wang, H.
Deposit date:2018-03-06
Release date:2019-03-27
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Identification of a natural inhibitor of methionine adenosyltransferase 2A regulating one-carbon metabolism in keratinocytes.
Ebiomedicine, 39, 2019
8I4X
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BU of 8i4x by Molmil
Cryo-EM structure of 5-subunit Smc5/6
Descriptor: E3 SUMO-protein ligase MMS21, Non-structural maintenance of chromosome element 5, Nse6, ...
Authors:Qian, L, Jun, Z, Xiang, Z, Zhaoning, W, Tong, C, Duo, J, Zhenguo, C, Wang, L.
Deposit date:2023-01-21
Release date:2024-06-26
Method:ELECTRON MICROSCOPY (8.5 Å)
Cite:Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
8I13
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BU of 8i13 by Molmil
Cryo-EM structure of 6-subunit Smc5/6
Descriptor: MMS21 isoform 1, NSE3 isoform 1, Non-structural maintenance of chromosomes element 1 homolog, ...
Authors:Qian, L, Jun, Z, Xiang, Z, Cheng, T, Zhaoning, W, Duo, J, Zhenguo, C, Wang, L.
Deposit date:2023-01-12
Release date:2024-06-26
Method:ELECTRON MICROSCOPY (6.9 Å)
Cite:Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
8I4V
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BU of 8i4v by Molmil
Cryo-EM structure of 5-subunit Smc5/6 arm region
Descriptor: DNA repair protein KRE29, E3 SUMO-protein ligase MMS21, Structural maintenance of chromosomes protein 5, ...
Authors:Qian, L, Jun, Z, Xiang, Z, Cheng, T, Zhaoning, W, Zhenguo, C, Wang, L.
Deposit date:2023-01-21
Release date:2024-06-26
Method:ELECTRON MICROSCOPY (5.97 Å)
Cite:Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
8I4W
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BU of 8i4w by Molmil
Cryo-EM structure of 5-subunit Smc5/6 head region
Descriptor: DNA repair protein KRE29, Non-structural maintenance of chromosome element 5, Structural maintenance of chromosomes protein 5, ...
Authors:Qian, L, Jun, Z, Xiang, Z, Zhaoning, W, Cheng, T, Duo, J, Zhenguo, C, Wang, L.
Deposit date:2023-01-21
Release date:2024-06-26
Method:ELECTRON MICROSCOPY (6.01 Å)
Cite:Cryo-EM structures of Smc5/6 in multiple states reveal its assembly and functional mechanisms.
Nat.Struct.Mol.Biol., 2024
1JXK
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BU of 1jxk by Molmil
Role of ethe mobile loop in the mehanism of human salivary amylase
Descriptor: Alpha-amylase, salivary, CALCIUM ION, ...
Authors:Ramasubbu, N, Ragunath, C, Wang, Z.
Deposit date:2001-09-07
Release date:2001-09-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Probing the role of a mobile loop in substrate binding and enzyme activity of human salivary amylase
J.Mol.Biol., 325, 2003

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