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5L20
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BU of 5l20 by Molmil
Crystal Structure of a Clostripain (BT_0727) from Bacteroides thetaiotaomicron ATCC 29148 in Complex with Peptide Inhibitor BTN-VLTK-AOMK
Descriptor: Clostripain-related protein, Peptide Inhibitor BTN-VLTK-AOMK
Authors:Wolan, D.W, Roncase, E.J.
Deposit date:2016-07-29
Release date:2017-08-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Crystal Structure of a Clostripain (BT_0727) from Bacteroides thetaiotaomicron ATCC 29148 in Complex with Peptide Inhibitor BTN-VLTK-AOMK
To be published
1M9N
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BU of 1m9n by Molmil
CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN COMPLEX WITH AICAR AND XMP AT 1.93 ANGSTROMS.
Descriptor: AICAR TRANSFORMYLASE-IMP CYCLOHYDROLASE, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, POTASSIUM ION, ...
Authors:Wolan, D.W, Greasly, S.E, Beardsley, G.P, Wilson, I.A.
Deposit date:2002-07-29
Release date:2003-01-07
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Structural Insights into the Avian AICAR Transformylase Mechanism.
Biochemistry, 41, 2002
1HQ8
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BU of 1hq8 by Molmil
CRYSTAL STRUCTURE OF THE MURINE NK CELL-ACTIVATING RECEPTOR NKG2D AT 1.95 A
Descriptor: NKG2-D
Authors:Wolan, D.W, Teyton, L, Rudolph, M.G, Villmow, B, Bauer, S, Busch, D.H, Wilson, I.A.
Deposit date:2000-12-14
Release date:2001-03-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of the murine NK cell-activating receptor NKG2D at 1.95 A.
Nat.Immunol., 2, 2001
1OZ0
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BU of 1oz0 by Molmil
CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN COMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF.
Descriptor: 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID, Bifunctional purine biosynthesis protein PURH, PHOSPHATE ION, ...
Authors:Wolan, D.W, Greasley, S.E, Wall, M.J, Benkovic, S.J, Wilson, I.A.
Deposit date:2003-04-07
Release date:2003-09-30
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of Avian AICAR Transformylase with a Multisubstrate Adduct Inhibitor beta-DADF Identifies the Folate Binding Site.
Biochemistry, 42, 2003
1PKX
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BU of 1pkx by Molmil
Crystal Structure of human ATIC in complex with XMP
Descriptor: Bifunctional purine biosynthesis protein PURH, POTASSIUM ION, XANTHOSINE-5'-MONOPHOSPHATE
Authors:Wolan, D.W, Cheong, C.G, Greasley, S.E, Wilson, I.A.
Deposit date:2003-06-06
Release date:2004-02-17
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Insights into the Human and Avian IMP Cyclohydrolase Mechanism via Crystal Structures with the Bound XMP Inhibitor.
Biochemistry, 43, 2004
6E69
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BU of 6e69 by Molmil
Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments
Descriptor: 2-(fluorosulfonyl)benzene-1-sulfonic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Wolan, D.W, Woehl, J.L, Kitamura, S.
Deposit date:2018-07-24
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.
Proc.Natl.Acad.Sci.USA, 116, 2019
6NAG
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BU of 6nag by Molmil
X-ray structure of a secreted C11 cysteine protease from Bacteroides thetaiotaomicron "iotapain
Descriptor: Clostripain-related protein, PROLINE
Authors:Wolan, D.W, Gonzalez-Paez, G.E, Roncase, E.J.
Deposit date:2018-12-05
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.683 Å)
Cite:X-ray Structures of Two Bacteroides thetaiotaomicron C11 Proteases in Complex with Peptide-Based Inhibitors.
Biochemistry, 58, 2019
5WDK
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BU of 5wdk by Molmil
A processive dipeptidyl aminopeptidase secreted from an established commensal bacterium P. distasonis
Descriptor: 5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide, Aminopeptidase C, POTASSIUM ION
Authors:Wolan, D.W, Xu, J.H, Solania, A, Chatterjee, S, Jiang, Z, ODonoghue, A.J.
Deposit date:2017-07-05
Release date:2018-07-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:A Commensal Dipeptidyl Aminopeptidase with Specificity for N-Terminal Glycine Degrades Human-Produced Antimicrobial Peptides in Vitro.
Acs Chem.Biol., 13, 2018
5WDL
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BU of 5wdl by Molmil
A processive dipeptidyl aminopeptidase secreted from an established commensal bacterium P. distasonis
Descriptor: Aminopeptidase C, N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]glycinamide, POTASSIUM ION
Authors:Wolan, D.W, Xu, J.H, Solania, A, Chatterjee, S, Jiang, Z, ODonoghue, A.J.
Deposit date:2017-07-05
Release date:2018-07-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.625 Å)
Cite:A Commensal Dipeptidyl Aminopeptidase with Specificity for N-Terminal Glycine Degrades Human-Produced Antimicrobial Peptides in Vitro.
Acs Chem.Biol., 13, 2018
6MZO
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BU of 6mzo by Molmil
X-ray Structure of an Inactive Zymogen C11 Protease from Parabacteroides distasonis
Descriptor: GLYCEROL, Inactive Zymogen C11 Protease
Authors:Wolan, D.W, Gonzalez-Paez, G.E, Roncase, E.J.
Deposit date:2018-11-05
Release date:2019-04-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.653 Å)
Cite:X-ray structure of an inactive zymogen clostripain-like protease from Parabacteroides distasonis.
Acta Crystallogr D Struct Biol, 75, 2019
6N9J
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BU of 6n9j by Molmil
X-ray structure of a secreted C11 cysteine protease from Bacteroides thetaiotaomicron in complex with an irreversible peptide inhibitor
Descriptor: Clostripain-related protein, Covalently bound peptide inhibitor
Authors:Wolan, D.W, Gonzalez-Paez, G.E, Roncase, E.J.
Deposit date:2018-12-03
Release date:2019-12-11
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:X-ray Structures of Two Bacteroides thetaiotaomicron C11 Proteases in Complex with Peptide-Based Inhibitors.
Biochemistry, 58, 2019
4YEC
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BU of 4yec by Molmil
Crystal structure of a clostripain (PARMER_00083) from Parabacteroides merdae ATCC 43184 in complex with peptide inhibitor Ac-VLTK-AOMK
Descriptor: Clostripain family, Peptide inhibitor Ac-VLTK-AOMK
Authors:Wolan, D.W, Gonzalez-Paez, G.E, Chatterjee, S.
Deposit date:2015-02-24
Release date:2016-03-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Substrate Profiling and High Resolution Co-complex Crystal Structure of a Secreted C11 Protease Conserved across Commensal Bacteria.
ACS Chem. Biol., 12, 2017
6UKD
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BU of 6ukd by Molmil
Co-complex of S. pyogenes 10782 streptopain bound with a nitrile-based specific covalent inhibitor
Descriptor: NITRATE ION, Streptopain, benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
Authors:Wolan, D.W, Woehl, J.L, Kitamura, S.
Deposit date:2019-10-04
Release date:2020-09-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.589 Å)
Cite:An Irreversible Inhibitor to Probe the Role ofStreptococcus pyogenesCysteine Protease SpeB in Evasion of Host Complement Defenses.
Acs Chem.Biol., 15, 2020
6UQD
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BU of 6uqd by Molmil
Co-complex of S. pyogenes 10782 streptopain bound with a SuFEx-based optimized small molecule inhibitor
Descriptor: Streptopain, benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
Authors:Wolan, D.W, Woehl, J.L, Kitamura, S.
Deposit date:2019-10-18
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry.
J.Am.Chem.Soc., 142, 2020
4PS1
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BU of 4ps1 by Molmil
Caspase-8 specific unnatural amino acid peptides
Descriptor: (BAL)LQ(HYP)(1U8) PEPTIDE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Caspase-8
Authors:Wolan, D.W, Vickers, C.J, Gonzalez-Paez, G.E.
Deposit date:2014-03-06
Release date:2015-01-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.731 Å)
Cite:Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids.
Acs Chem.Biol., 9, 2014
4PS0
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BU of 4ps0 by Molmil
Caspase-8 specific unnatural amino acid peptides
Descriptor: (BAL)LQ(HYP)(1U8) PEPTIDE, Caspase-3
Authors:Wolan, D.W, Vickers, C.J, Gonzalez-Paez, G.E.
Deposit date:2014-03-06
Release date:2015-01-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids.
Acs Chem.Biol., 9, 2014
4PRZ
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BU of 4prz by Molmil
Caspase-8 specific unnatural amino acid peptides
Descriptor: (ACE)LET(1U8) PEPTIDE, Caspase-8, DITHIANE DIOL
Authors:Wolan, D.W, Vickers, C.J, Gonzalez-Paez, G.E.
Deposit date:2014-03-06
Release date:2015-01-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.123 Å)
Cite:Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids.
Acs Chem.Biol., 9, 2014
4PRY
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BU of 4pry by Molmil
Caspase-8 specific unnatural amino acid peptides
Descriptor: Ac-LETD-CHO, Caspase-3
Authors:Wolan, D.W, Gonzalez-Paez, G.E, Vickers, C.J.
Deposit date:2014-03-06
Release date:2015-01-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selective inhibition of initiator versus executioner caspases using small peptides containing unnatural amino acids.
Acs Chem.Biol., 9, 2014
6PX9
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BU of 6px9 by Molmil
Crystal structure of procaspase-8 in complex with covalent small molecule inhibitor 63-R
Descriptor: Caspase-8, N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide
Authors:Xu, J.H, Wolan, D.W.
Deposit date:2019-07-25
Release date:2020-01-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:Integrative X-ray Structure and Molecular Modeling for the Rationalization of Procaspase-8 Inhibitor Potency and Selectivity.
Acs Chem.Biol., 15, 2020
4RKX
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BU of 4rkx by Molmil
Identification and characterization of a small molecule inhibitor of S. pyogenes SpeB.
Descriptor: NITRATE ION, Streptopain, benzyl (cyanomethyl)carbamate
Authors:Wang, A.Y, Gonzalez-Paez, G.E, Wolan, D.W.
Deposit date:2014-10-14
Release date:2015-07-22
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Identification and Co-complex Structure of a New S. pyogenes SpeB Small Molecule Inhibitor.
Biochemistry, 54, 2015
4YGW
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BU of 4ygw by Molmil
RNase S in complex with stabilized S peptide
Descriptor: 1-hydroxypropan-2-one, Ribonuclease A C2, S-peptide: ACE-LYS-GLU-THR-ALA-ALA-HCS-LYS-PHE-GLU-HCS-GLN-HIS-MET-ASP-SER, ...
Authors:Assem, N, Ferreira, D, Wolan, D.W, Dawson, P.E.
Deposit date:2015-02-26
Release date:2015-07-01
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Acetone-Linked Peptides: A Convergent Approach for Peptide Macrocyclization and Labeling.
Angew.Chem.Int.Ed.Engl., 54, 2015
6XNN
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BU of 6xnn by Molmil
Crystal Structure of Mouse STING CTD complex with SR-717.
Descriptor: 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid, Stimulator of interferon genes protein
Authors:Chin, E.N, Yu, C, Wolan, D.W, Petrassi, H.M, Lairson, L.L.
Deposit date:2020-07-03
Release date:2020-08-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Antitumor activity of a systemic STING-activating non-nucleotide cGAMP mimetic.
Science, 369, 2020
6X8J
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BU of 6x8j by Molmil
Caspase-7 in complex with ketomethylene inhibitor reveals tetrahedral adduct
Descriptor: Caspase-7, ketomethylene inhibitor
Authors:Solania, A, Xu, J.H, Wolan, D.W.
Deposit date:2020-06-01
Release date:2021-06-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.604 Å)
Cite:Caspase-7 in complex with ketomethylene inhibitor reveals tetrahedral adduct
To Be Published
6X8I
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BU of 6x8i by Molmil
Caspase-3 in complex with ketomethylene inhibitor reveals tetrahedral adduct
Descriptor: Caspase-3, ketomethylene inhibitor
Authors:Solania, A, Xu, J.H, Wolan, D.W.
Deposit date:2020-06-01
Release date:2021-06-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Caspase-3 in complex with ketomethylene inhibitor reveals tetrahedral adduct
To Be Published
6X8H
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BU of 6x8h by Molmil
Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct
Descriptor: Ac-DW3-KE, Caspase-8
Authors:Solania, A, Xu, J.H, Wolan, D.W.
Deposit date:2020-06-01
Release date:2021-06-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct
To Be Published

 

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