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5NRR
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BU of 5nrr by Molmil
Human DNMT3B PWWP domain in complex with 5-[(2-Hydroxyethyl)(propyl)amino]-1-pentanol
Descriptor: 5-[2-hydroxyethyl(propyl)amino]pentan-1-ol, DNA (cytosine-5)-methyltransferase 3B, SULFATE ION
Authors:Rondelet, G, Wouters, J.
Deposit date:2017-04-25
Release date:2018-05-30
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Targeting PWWP domain of DNA methyltransferase 3B for epigenetic cancer therapy: Identification and structural characterization of new potential protein-protein interaction inhibitors
To be published
8GBW
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BU of 8gbw by Molmil
Crystal structure of PC39-23D, an anti-HIV broadly neutralizing antibody
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, PC39-23D Fab heavy chain, ...
Authors:Murrell, S, Omorodion, O, Wilson, I.A.
Deposit date:2023-02-28
Release date:2023-06-07
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Antigen pressure from two founder viruses induces multiple insertions at a single antibody position to generate broadly neutralizing HIV antibodies.
Plos Pathog., 19, 2023
9HKZ
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BU of 9hkz by Molmil
Cryo-EM structure of Pseudomonas aeruginosa tetrameric S-adenosyl-L-homocysteine hydrolase with 2 wide open, 1 open and 1 closed subunits
Descriptor: ADENOSINE, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Malecki, P.H, Wozniak, K, Ruszkowski, M, Brzezinski, K.
Deposit date:2024-12-04
Release date:2025-02-19
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Cryo-EM structure of Pseudomonas aeruginosa tetrameric S-adenosyl-L-homocysteine hydrolase with 2 wide open, 1 open and 1 closed subunits
To Be Published
5ND6
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BU of 5nd6 by Molmil
Crystal structure of apo transketolase from Chlamydomonas reinhardtii
Descriptor: 1,2-ETHANEDIOL, Transketolase
Authors:Fermani, S, Zaffagnini, M, Francia, F, Pasquini, M.
Deposit date:2017-03-07
Release date:2017-06-07
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Structural basis for the magnesium-dependent activation of transketolase from Chlamydomonas reinhardtii.
Biochim. Biophys. Acta, 1861, 2017
6CJK
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BU of 6cjk by Molmil
Anti HIV Fab 10A
Descriptor: ACETATE ION, GLYCEROL, Immunoglobulin Fab heavy chain, ...
Authors:Hangartner, L, Ward, A.B, Wilson, I.A, Oyen, D.
Deposit date:2018-02-26
Release date:2018-08-15
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.795 Å)
Cite:Electron-Microscopy-Based Epitope Mapping Defines Specificities of Polyclonal Antibodies Elicited during HIV-1 BG505 Envelope Trimer Immunization.
Immunity, 49, 2018
8GBV
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BU of 8gbv by Molmil
Crystal structure of PC39-17A, an anti-HIV broadly neutralizing antibody
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, PC39-17A Fab heavy chain, ...
Authors:Murrell, S, Omorodion, O, Wilson, I.A.
Deposit date:2023-02-28
Release date:2023-06-07
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Antigen pressure from two founder viruses induces multiple insertions at a single antibody position to generate broadly neutralizing HIV antibodies.
Plos Pathog., 19, 2023
5YWM
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BU of 5ywm by Molmil
Crystal structure of CK2a2 form-1
Descriptor: Casein kinase II subunit alpha', NICOTINIC ACID, SULFATE ION
Authors:Tsuyuguchi, M, Kinoshita, T.
Deposit date:2017-11-29
Release date:2018-12-05
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.939 Å)
Cite:Crystal structure of human CK2a2 in a new crystal form at 1.89 angstrom resolution
To Be Published
7TH1
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BU of 7th1 by Molmil
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B3
Descriptor: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
Authors:Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R.
Deposit date:2022-01-10
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
3KE4
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BU of 3ke4 by Molmil
Crystal structure of a PduO-Type ATP:Cob(I)alamin adenosyltransferase from Bacillus cereus
Descriptor: 1,4-DIETHYLENE DIOXIDE, Hypothetical Cytosolic Protein
Authors:Park, A.K, Moon, J.H, Chi, Y.M.
Deposit date:2009-10-23
Release date:2010-10-20
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of a PduO-Type ATP:Cob(I)alamin adenosyltransferase from Bacillus cereus
To be Published
6CEF
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BU of 6cef by Molmil
Crystal structure of fragment 3-(1,3-Benzothiazol-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain
Descriptor: 3-(1,3-benzothiazol-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ...
Authors:Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC)
Deposit date:2018-02-11
Release date:2018-02-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
6FYQ
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BU of 6fyq by Molmil
The crystal structure of a new transaminase from the marine bacterium Virgibacillus
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Gourlay, L.J.
Deposit date:2018-03-12
Release date:2018-12-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Strategic single point mutation yields a solvent- and salt-stable transaminase from Virgibacillus sp. in soluble form.
Sci Rep, 8, 2018
7TGS
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BU of 7tgs by Molmil
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor JOMBt
Descriptor: (4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
Authors:Rangwala, A.M, Seeliger, M.A, Peterson, A.A, Liu, D.R.
Deposit date:2022-01-09
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
7TGU
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BU of 7tgu by Molmil
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B1
Descriptor: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
Authors:Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R.
Deposit date:2022-01-09
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
7CMB
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BU of 7cmb by Molmil
Crystal Structure of PAK4 in complex with inhibitor 41
Descriptor: 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide, Serine/threonine-protein kinase PAK 4
Authors:Zhao, F, Li, H.
Deposit date:2020-07-26
Release date:2021-07-28
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.592 Å)
Cite:Discovery of 6-ethynyl-1H-indole-3-carboxamide Derivatives as Highly Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors
to be published
6S51
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BU of 6s51 by Molmil
The crystal structure of glycogen phosphorylase in complex with 10
Descriptor: (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ...
Authors:Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D.
Deposit date:2019-06-29
Release date:2020-02-19
Last modified:2025-04-09
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
7TGT
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BU of 7tgt by Molmil
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor A26
Descriptor: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial
Authors:Rangwala, A.M, Seeliger, M.A, Peterson, A.A, Liu, D.R.
Deposit date:2022-01-09
Release date:2022-08-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.06 Å)
Cite:Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
6S4D
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BU of 6s4d by Molmil
Crystal Structure of the Homospermidine Synthase (HSS) variant W229F from Blastochloris viridis in Complex with NAD
Descriptor: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, Homospermidine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Helfrich, F, Scheidig, A.J.
Deposit date:2019-06-27
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and catalytic characterization of Blastochloris viridis and Pseudomonas aeruginosa homospermidine synthases supports the essential role of cation-pi interaction.
Acta Crystallogr D Struct Biol, 77, 2021
5NMV
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BU of 5nmv by Molmil
Crystal structure of 2F22 Fab fragment against TFPI1
Descriptor: Fab heavy chain, Fab light chain, GLYCEROL, ...
Authors:Svensson, L.A, Petersen, H.H.
Deposit date:2017-04-07
Release date:2018-03-28
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Factor Xa and VIIa inhibition by tissue factor pathway inhibitor is prevented by a monoclonal antibody to its Kunitz-1 domain.
J. Thromb. Haemost., 16, 2018
9EXX
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BU of 9exx by Molmil
Crystal structure of the PWWP1 domain of NSD2 bound by compound 18.
Descriptor: 1,2-ETHANEDIOL, 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide, ETHANOL, ...
Authors:Collie, G.W.
Deposit date:2024-04-09
Release date:2024-05-29
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (1.943 Å)
Cite:Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
J.Med.Chem., 67, 2024
6E4R
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BU of 6e4r by Molmil
Crystal Structure of the Drosophila Melanogaster Polypeptide N-Acetylgalactosaminyl Transferase PGANT9B
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Samara, N.L, Tabak, L.A, Ten Hagen, K.G.
Deposit date:2018-07-18
Release date:2018-09-12
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.061 Å)
Cite:A molecular switch orchestrates enzyme specificity and secretory granule morphology.
Nat Commun, 9, 2018
2V6T
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BU of 2v6t by Molmil
Crystal structure of a complex of pterin-4a-carbinolamine dehydratase from Toxoplasma gondii with 7,8-dihydrobiopterin
Descriptor: 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE, PTERIN-4A-CARBINOLAMINE DEHYDRATASE
Authors:Cameron, S, Fyffe, S.A, Hunter, W.N.
Deposit date:2007-07-20
Release date:2008-07-22
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal Structures of Toxoplasma Gondii Pterin-4A-Carbinolamine Dehydratase and Comparisons with Mammalian and Parasite Orthologues.
Mol.Biochem.Parasitol., 158, 2008
5NFJ
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BU of 5nfj by Molmil
Crystal structure of the methyltransferase subunit of human mitochondrial Ribonuclease P (MRPP1) bound to S-adenosyl-methionine (SAM)
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Mitochondrial ribonuclease P protein 1, ...
Authors:Oerum, S, Kopec, J, Fitzpatrick, F, Newman, J.A, Chalk, R, Shrestha, L, Fairhead, M, Talon, R, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Edwards, C, Bountra, C, Oppermann, U, Yue, W.W, Structural Genomics Consortium (SGC)
Deposit date:2017-03-14
Release date:2018-05-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal structure of the methyltransferase subunit of human mitochondrial Ribonuclease P (MRPP1) bound to S-adenosyl-methionine (SAM)
To Be Published
8JHQ
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BU of 8jhq by Molmil
Cryo-EM structure of human S1P transporter SPNS2 bound with S1P
Descriptor: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2,GlgA glycogen synthase
Authors:Pang, B, Yu, L.Y, Ren, R.B.
Deposit date:2023-05-25
Release date:2024-01-10
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Molecular basis of Spns2-facilitated sphingosine-1-phosphate transport.
Cell Res., 34, 2024
6T4P
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BU of 6t4p by Molmil
Human Carbonic anhydrase II bound by napthalene-1-sulfonamide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, SODIUM ION, ...
Authors:Smirnov, A, Manakova, E, Grazulis, S.
Deposit date:2019-10-14
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
8JNK
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BU of 8jnk by Molmil
Crystal structure of human ALKBH3 bound to ssDNA through active site crosslink
Descriptor: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3, DNA, MANGANESE (II) ION, ...
Authors:Zhang, L.
Deposit date:2023-06-06
Release date:2024-01-24
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:The Molecular Basis of Human ALKBH3 Mediated RNA N 1 -methyladenosine (m 1 A) Demethylation.
Angew.Chem.Int.Ed.Engl., 63, 2024

242500

數據於2025-10-01公開中

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