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7EO3
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BU of 7eo3 by Molmil
X-ray structure analysis of beita-1,3-glucanase
Descriptor: 1,3-beta-glucanase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION
Authors:Wan, Q, Feng, J, Xu, S.
Deposit date:2021-04-21
Release date:2022-03-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.141 Å)
Cite:Identification and structural analysis of a thermophilic beta-1,3-glucanase from compost
Bioresour Bioprocess, 8, 2021
5JB7
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BU of 5jb7 by Molmil
A simplified BPTI variant containing 24 alanines out of 58 residues
Descriptor: Pancreatic trypsin inhibitor, SULFATE ION
Authors:Islam, M.M.
Deposit date:2016-04-13
Release date:2017-04-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of highly simplified BPTIs provide insights into hydration-driven increase of unfolding enthalpy
Sci Rep, 7, 2017
2IJO
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BU of 2ijo by Molmil
Crystal Structure of the West Nile virus NS2B-NS3 protease complexed with bovine pancreatic trypsin inhibitor
Descriptor: Pancreatic trypsin inhibitor, Polyprotein
Authors:Aleshin, A.E, Shiryaev, S.A, Strongin, A.Y, Liddington, R.C.
Deposit date:2006-09-29
Release date:2007-05-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural evidence for regulation and specificity of flaviviral proteases and evolution of the Flaviviridae fold.
Protein Sci., 16, 2007
5JB4
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BU of 5jb4 by Molmil
A simplified BPTI variant containing 21 alanines out 58 of residues
Descriptor: Pancreatic trypsin inhibitor, SULFATE ION
Authors:Islam, M.M.
Deposit date:2016-04-13
Release date:2017-04-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystal structures of highly simplified BPTIs provide insights into hydration-driven increase of unfolding enthalpy
Sci Rep, 7, 2017
3SZB
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BU of 3szb by Molmil
Crystal structure of human ALDH3A1 modified with the beta-elimination product of Aldi-1; 1-phenyl- 2-propen-1-one
Descriptor: 1-phenylpropan-1-one, ACETATE ION, Aldehyde dehydrogenase, ...
Authors:Khanna, M, Hurley, T.D.
Deposit date:2011-07-18
Release date:2011-11-02
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Discovery of a novel class of covalent inhibitor for aldehyde dehydrogenases.
J.Biol.Chem., 286, 2011
3NGQ
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BU of 3ngq by Molmil
Crystal structure of the human CNOT6L nuclease domain
Descriptor: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, CCR4-NOT transcription complex subunit 6-like, MAGNESIUM ION
Authors:Wang, H, Morita, M, Yang, W, Bartlam, M, Yamamoto, T, Rao, Z.
Deposit date:2010-06-13
Release date:2010-07-28
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the human CNOT6L nuclease domain reveals strict poly(A) substrate specificity.
Embo J., 2010
6N3S
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BU of 6n3s by Molmil
Crystal structure of apo-cruzain
Descriptor: 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION
Authors:Silva, E.B, Dall, E, Rodrigues, F.T.G, Ferreira, R.S, Brandstetter, H.
Deposit date:2018-11-16
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.193 Å)
Cite:Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75, 2019
6O2X
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BU of 6o2x by Molmil
Structure of cruzain bound to MMTS inhibitor
Descriptor: 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION
Authors:Silva, E.B, Dall, E, Ferreira, R.S, Brandstetter, H.
Deposit date:2019-02-25
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.193 Å)
Cite:Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75, 2019
5R9A
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BU of 5r9a by Molmil
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13838a in complex with MAP kinase p38-alpha
Descriptor: 4-benzamido-2-methyl-pyrazole-3-carboxamide, CHLORIDE ION, GLYCEROL, ...
Authors:De Nicola, G.F, Nichols, C.E.
Deposit date:2020-03-04
Release date:2020-07-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
J.Med.Chem., 63, 2020
2H1K
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BU of 2h1k by Molmil
Crystal structure of the Pdx1 homeodomain in complex with DNA
Descriptor: 15-mer DNA, Pancreatic and duodenal homeobox 1
Authors:Longo, A, Guanga, G.P, Rose, R.B.
Deposit date:2006-05-16
Release date:2007-03-20
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Structural basis for induced fit mechanisms in DNA recognition by the pdx1 homeodomain
Biochemistry, 46, 2007
3KSI
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BU of 3ksi by Molmil
structure of fRMsr of Staphylococcus aureus (complex with 2-propanol)
Descriptor: ISOPROPYL ALCOHOL, Putative uncharacterized protein, SULFATE ION
Authors:Bong, S.M, Chi, Y.M.
Deposit date:2009-11-23
Release date:2010-05-26
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:structure of fRMsr of Staphylococcus aureus
To be Published
4JEQ
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BU of 4jeq by Molmil
Different Contribution of Conserved Amino Acids to the Global Properties of Homologous Enzymes
Descriptor: DI(HYDROXYETHYL)ETHER, SULFATE ION, TRIOSEPHOSPHATE ISOMERASE, ...
Authors:Hernandez-Santoyo, A, Aguirre-Fuentes, Y, Torres-Larios, A, Gomez-Puyou, A, De Gomez-Puyou, M.T.
Deposit date:2013-02-27
Release date:2013-10-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:Different contribution of conserved amino acids to the global properties of triosephosphate isomerases.
Proteins, 82, 2014
5U9C
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BU of 5u9c by Molmil
1.9 Angstrom Resolution Crystal Structure of dTDP-4-dehydrorhamnose Reductase from Yersinia enterocolitica
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, CITRIC ACID, ...
Authors:Minasov, G, Shuvalova, L, Flores, K, Dubrovska, I, Olphie, A, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2016-12-15
Release date:2016-12-28
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:1.9 Angstrom Resolution Crystal Structure of dTDP-4-dehydrorhamnose Reductase from Yersinia enterocolitica.
To Be Published
5V0V
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BU of 5v0v by Molmil
Crystal structure of Equine Serum Albumin complex with etodolac
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Serum albumin, ...
Authors:Czub, M.P, Shabalin, I.G, Handing, K.B, Venkataramany, B.S, Steen, E.H, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2017-02-28
Release date:2017-03-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Albumin-Based Transport of Nonsteroidal Anti-Inflammatory Drugs in Mammalian Blood Plasma.
J.Med.Chem., 2020
5RHE
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BU of 5rhe by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052)
Descriptor: 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-16
Release date:2020-06-10
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RHF
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BU of 5rhf by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754)
Descriptor: 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-16
Release date:2020-06-10
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RHC
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BU of 5rhc by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib053 (Mpro-x2119)
Descriptor: (E)-1-(1H-imidazol-2-yl)methanimine, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-16
Release date:2020-06-10
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RHD
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BU of 5rhd by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193)
Descriptor: 1-[4-(methylsulfonyl)phenyl]piperazine, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-16
Release date:2020-06-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RHB
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BU of 5rhb by Molmil
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097)
Descriptor: (E)-1-(pyrimidin-2-yl)methanimine, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, Keeley, A, Keseru, G.M, London, N, Walsh, M.A, von Delft, F.
Deposit date:2020-05-16
Release date:2020-06-10
Last modified:2021-02-24
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
1LUH
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BU of 1luh by Molmil
SOLUTION NMR STRUCTURE OF SELF-COMPLIMENTARY DUPLEX 5'-D(TCCG*CGGA)2 CONTAINING A TRIMETHYLENE CROSSLINK AT THE N2 POSITION OF G*
Descriptor: 5'-D(*TP*CP*CP*(TME)GP*CP*GP*GP*A)-3', PROPANE
Authors:Dooley, P.D, Zhang, M, Korbel, G.A, Nechev, L.V, Harris, C.M, Stone, M.P, Harris, T.M.
Deposit date:2002-05-22
Release date:2003-02-11
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:NMR Determination of the Conformation of a Trimethylene Interstrand Cross-Link in an Oligodeoxynucleotide Duplex Containing a 5'-d(GpC) Motif
J.AM.CHEM.SOC., 125, 2003
2QJC
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BU of 2qjc by Molmil
Crystal structure of a putative diadenosine tetraphosphatase
Descriptor: Diadenosine tetraphosphatase, putative, MANGANESE (II) ION, ...
Authors:Sugadev, R, Burley, S.K, Swaminathan, S, New York SGX Research Center for Structural Genomics (NYSGXRC)
Deposit date:2007-07-06
Release date:2007-07-24
Last modified:2021-02-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural genomics of protein phosphatases.
J.Struct.Funct.Genom., 8, 2007
5I3G
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BU of 5i3g by Molmil
Structure-Function Studies on Role of Hydrophobic Clamping of a Basic Glutamate in Catalysis by Triosephosphate Isomerase
Descriptor: Triosephosphate isomerase, glycosomal
Authors:Drake, E.J, Gulick, A.M, Richard, J.P, Zhai, X, Kim, K, Reinhardt, C.J.
Deposit date:2016-02-10
Release date:2016-05-18
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure-Function Studies of Hydrophobic Residues That Clamp a Basic Glutamate Side Chain during Catalysis by Triosephosphate Isomerase.
Biochemistry, 55, 2016
1WE1
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BU of 1we1 by Molmil
Crystal structure of heme oxygenase-1 from cyanobacterium Synechocystis sp. PCC6803 in complex with heme
Descriptor: CHLORIDE ION, Heme oxygenase 1, ISOPROPYL ALCOHOL, ...
Authors:Sugishima, M, Migita, C.T, Zhang, X, Yoshida, T, Fukuyama, K.
Deposit date:2004-05-21
Release date:2004-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of heme oxygenase-1 from cyanobacterium Synechocystis sp. PCC 6803 in complex with heme
Eur.J.Biochem., 271, 2004
5JB6
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BU of 5jb6 by Molmil
A simplified BPTI variant containing 23 alanines out of 58 residues
Descriptor: Pancreatic trypsin inhibitor, SULFATE ION
Authors:Islam, M.M.
Deposit date:2016-04-13
Release date:2017-04-19
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of highly simplified BPTIs provide insights into hydration-driven increase of unfolding enthalpy
Sci Rep, 7, 2017
3JYU
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BU of 3jyu by Molmil
Crystal structure of the N-terminal domains of the ubiquitin specific peptidase 4 (USP4)
Descriptor: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, Ubiquitin carboxyl-terminal hydrolase
Authors:Bacik, J.P, Avvakumov, G, Walker, J.R, Xue, S, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC)
Deposit date:2009-09-22
Release date:2009-10-20
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.37 Å)
Cite:Crystal structure of the N-terminal domains of the ubiquitin specific peptidase 4 (USP4)
To be Published

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數據於2024-07-17公開中

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