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6FOY
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BU of 6foy by Molmil
The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 9
Descriptor: 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid, CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Levy, C.W, Leys, D.
Deposit date:2018-02-08
Release date:2019-08-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Commun Biol, 2, 2019
6FP0
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BU of 6fp0 by Molmil
The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 4
Descriptor: (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Levy, C.W, Leys, D.
Deposit date:2018-02-08
Release date:2019-08-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Commun Biol, 2, 2019
6FOX
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BU of 6fox by Molmil
The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with kynurenine
Descriptor: (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid, CALCIUM ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Levy, C.W, Leys, D.
Deposit date:2018-02-08
Release date:2019-08-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Commun Biol, 2, 2019
6RPP
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BU of 6rpp by Molmil
Crystal structure of PabCDC21-1 intein
Descriptor: ACETATE ION, Cell division control protein, DI(HYDROXYETHYL)ETHER
Authors:Mikula, K.M, Beyer, H.M, Iwai, H.
Deposit date:2019-05-14
Release date:2019-08-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Crystal structures of CDC21-1 inteins from hyperthermophilic archaea reveal the selection mechanism for the highly conserved homing endonuclease insertion site.
Extremophiles, 23, 2019
6RPQ
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BU of 6rpq by Molmil
Crystal structure of PhoCDC21-1 intein
Descriptor: Ubiquitin-like protein SMT3,1108aa long hypothetical cell division control protein
Authors:Beyer, H.M, Mikula, K.M, Iwai, H.
Deposit date:2019-05-14
Release date:2019-08-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.654 Å)
Cite:Crystal structures of CDC21-1 inteins from hyperthermophilic archaea reveal the selection mechanism for the highly conserved homing endonuclease insertion site.
Extremophiles, 23, 2019
6HLK
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BU of 6hlk by Molmil
Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit.
Descriptor: Redirecting phage packaging protein C (RppC)
Authors:Penades, J.R, Bacarizo, J, Marina, A, Alqasmi, M, Fillol-Salom, A, Roszak, A.W, Ciges-Tomas, J.R.
Deposit date:2018-09-11
Release date:2019-07-31
Last modified:2019-09-18
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit.
Mol.Cell, 75, 2019
6PW8
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BU of 6pw8 by Molmil
Hydrocarbon-Stapled Paxillin Peptide Bound to the Focal Adhesion Targeting (FAT) Domain of the Focal Adhesion Kinase (FAK)
Descriptor: CHLORIDE ION, Focal adhesion kinase 1, SP3, ...
Authors:Thifault, D.G, Fromme, P, Martin-Garcia, J.M.
Deposit date:2019-07-22
Release date:2020-07-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Stapled Peptide Ligand Bound to the Focal Adhesion Targeting (FAT) Domain of the Focal Adhesion Kinase (FAK)
To Be Published
6XR3
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BU of 6xr3 by Molmil
X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A
Descriptor: 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Authors:Anson, B, Ghosh, A.K, Mesecar, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-07-10
Release date:2020-08-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A
To Be Published
6FP1
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BU of 6fp1 by Molmil
The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1
Descriptor: 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Levy, C.W, Leys, D.
Deposit date:2018-02-08
Release date:2019-08-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:A brain-permeable inhibitor of the neurodegenerative disease target kynurenine 3-monooxygenase prevents accumulation of neurotoxic metabolites.
Commun Biol, 2, 2019
6MRX
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BU of 6mrx by Molmil
Sialidase26 apo
Descriptor: Sialidase26
Authors:Zaramela, L.S, Martino, C, Alisson-Silva, F, Rees, S.D, Diaz, S.L, Chuzel, L, Ganatra, M.B, Taron, C.H, Zuniga, C, Chang, G, Varki, A, Zengler, K.
Deposit date:2018-10-15
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Gut bacteria responding to dietary change encode sialidases that exhibit preference for red meat-associated carbohydrates.
Nat Microbiol, 4, 2019
6MYV
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BU of 6myv by Molmil
Sialidase26 co-crystallized with DANA-Gc
Descriptor: 2,6-anhydro-3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-L-altro-non-2-enonic acid, Sialidase26
Authors:Zaramela, L.S, Martino, C, Alisson-Silva, F, Rees, S.D, Diaz, S.L, Chuzel, L, Ganatra, M.B, Taron, C.H, Zuniga, C, Huang, J, Siegel, D, Chang, G, Varki, A, Zengler, K.
Deposit date:2018-11-02
Release date:2019-10-02
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Gut bacteria responding to dietary change encode sialidases that exhibit preference for red meat-associated carbohydrates.
Nat Microbiol, 4, 2019
6BX8
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BU of 6bx8 by Molmil
Human Mesotrypsin (PRSS3) Complexed with Tissue Factor Pathway Inhibitor Variant (TFPI1-KD1-K15R-I17C-I34C)
Descriptor: SULFATE ION, Tissue factor pathway inhibitor, Trypsin-3
Authors:Coban, M, Sankaran, B, Cohen, I, Hockla, A, Papo, N, Radisky, E.S.
Deposit date:2017-12-18
Release date:2019-02-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Disulfide engineering of human Kunitz-type serine protease inhibitors enhances proteolytic stability and target affinity toward mesotrypsin.
J. Biol. Chem., 294, 2019
7ZJU
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BU of 7zju by Molmil
Structure of human USPL1 in covalent complex with SUMO3-2Br probe
Descriptor: 2-bromanylethanamine, CALCIUM ION, CHLORIDE ION, ...
Authors:Zhao, Z, Gersch, M.
Deposit date:2022-04-12
Release date:2023-09-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Native Semisynthesis of Isopeptide-Linked Substrates for Specificity Analysis of Deubiquitinases and Ubl Proteases.
J.Am.Chem.Soc., 145, 2023
6ZNW
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BU of 6znw by Molmil
Methanosaeta concilii ATP citrate lyase (D541A mutant) in complex with (3S)-citryl-CoA.
Descriptor: (3S)-citryl-Coenzyme A, CITRATE ANION, Citrate lyase, ...
Authors:Verschueren, K.H.G, Verstraete, K.
Deposit date:2020-07-06
Release date:2021-07-14
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.121 Å)
Cite:Acetyl-CoA is produced by the citrate synthase homology module of ATP-citrate lyase.
Nat.Struct.Mol.Biol., 28, 2021
3J9J
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BU of 3j9j by Molmil
Structure of the capsaicin receptor, TRPV1, determined by single particle electron cryo-microscopy
Descriptor: Transient receptor potential cation channel subfamily V member 1
Authors:Wang, R.Y.-R, Barad, B.A, Fraser, J.S, DiMaio, F.
Deposit date:2015-02-02
Release date:2015-09-02
Last modified:2024-02-21
Method:ELECTRON MICROSCOPY (3.275 Å)
Cite:EMRinger: side chain-directed model and map validation for 3D cryo-electron microscopy.
Nat.Methods, 12, 2015
3TGP
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BU of 3tgp by Molmil
Room temperature H-ras
Descriptor: GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
Authors:Fraser, J.S, Alber, T.
Deposit date:2011-08-17
Release date:2011-10-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.3075 Å)
Cite:Accessing protein conformational ensembles using room-temperature X-ray crystallography.
Proc.Natl.Acad.Sci.USA, 108, 2011
4FE1
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BU of 4fe1 by Molmil
Improving the Accuracy of Macromolecular Structure Refinement at 7 A Resolution
Descriptor: 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ...
Authors:Fromme, R, Adams, P.D, Fromme, P, Levitt, M, Schroeder, G.F, Brunger, A.T.
Deposit date:2012-05-29
Release date:2012-08-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (4.9228 Å)
Cite:Improving the accuracy of macromolecular structure refinement at 7 A resolution.
Structure, 20, 2012
7SOZ
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BU of 7soz by Molmil
Replication Initiator Protein REPE54 and cognate DNA sequence with terminal three prime phosphates chemically crosslinked (5 mg/mL EDC, 12 hours).
Descriptor: DNA (5'-D(*CP*CP*TP*GP*TP*GP*AP*CP*AP*AP*AP*TP*TP*GP*CP*CP*CP*TP*CP*AP*GP*A)-3'), DNA (5'-D(*CP*TP*GP*AP*GP*GP*GP*CP*AP*AP*TP*TP*TP*GP*TP*CP*AP*CP*AP*GP*GP*A)-3'), MAGNESIUM ION, ...
Authors:Ward, A.R, Snow, C.D.
Deposit date:2021-11-01
Release date:2021-11-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Modular Protein-DNA Cocrystals as Precise, Programmable Assembly Scaffolds.
Acs Nano, 17, 2023
7SPM
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BU of 7spm by Molmil
Replication Initiator Protein REPE54 and cognate DNA sequence with terminal three prime phosphates chemically crosslinked (30 mg/mL EDC, 12 hours, 2 doses).
Descriptor: DNA (5'-D(*CP*CP*TP*GP*TP*GP*AP*CP*AP*AP*AP*TP*TP*GP*CP*CP*CP*TP*CP*AP*GP*A)-3'), DNA (5'-D(*CP*TP*GP*AP*GP*GP*GP*CP*AP*AP*TP*TP*TP*GP*TP*CP*AP*CP*AP*GP*GP*A)-3'), MAGNESIUM ION, ...
Authors:Ward, A.R, Snow, C.D.
Deposit date:2021-11-02
Release date:2021-11-10
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3.28 Å)
Cite:Stabilizing DNA-Protein Co-Crystals via Intra-Crystal Chemical Ligation of the DNA
Crystals, 12, 2022
7SQM
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BU of 7sqm by Molmil
Discovery and Preclinical Pharmacology of INE963, A Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cure in Uncomplicated Malaria
Descriptor: 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine, GLYCEROL, Serine/threonine-protein kinase haspin
Authors:Shu, W, Yokokawa, F.
Deposit date:2021-11-05
Release date:2021-12-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Failure of artesunate-mefloquine combination therapy for uncompli-cated Plasmodium falciparum malaria in southern Cambodia.
Malar. J., 2009, 8, 10, 2009
7LM4
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BU of 7lm4 by Molmil
The crystal structure of the I38T mutant PA Endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503
Descriptor: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ...
Authors:Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W.
Deposit date:2021-02-05
Release date:2022-02-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
8V1J
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BU of 8v1j by Molmil
Structure of an allelic variant of Puccinia graminis f. sp. tritici (Pgt) effector AvrSr27 (AvrSr27-1)
Descriptor: AvrSr27, ZINC ION
Authors:Outram, M.A, Williams, S.J, Ericsson, D.J.
Deposit date:2023-11-20
Release date:2024-06-12
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.41596365 Å)
Cite:AvrSr27 is a zinc-bound effector with a modular structure important for immune recognition.
New Phytol., 243, 2024
8GJR
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BU of 8gjr by Molmil
Crystal Structure of Nanobody VHH114 Bound to Its Antigen PA14 Cif
Descriptor: CFTR inhibitory factor, CITRATE ANION, Nanobody VHH114
Authors:Simard, A.R, Madden, D.R.
Deposit date:2023-03-16
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of Nanobody VHH114 Bound to Its Antigen PA14 Cif
To Be Published
6TYF
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BU of 6tyf by Molmil
Crystal structure of MTB sigma L transcription initiation complex with 6 nt long RNA primer
Descriptor: DNA (5'-D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*AP*TP*CP*GP*AP*GP*GP*GP*T)-3'), DNA (5'-D(P*GP*TP*GP*TP*CP*AP*GP*TP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C)-3'), DNA-directed RNA polymerase subunit alpha, ...
Authors:Molodtsov, V, Ebright, R.H.
Deposit date:2019-08-08
Release date:2020-03-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:RNA extension drives a stepwise displacement of an initiation-factor structural module in initial transcription.
Proc.Natl.Acad.Sci.USA, 117, 2020
6TYG
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BU of 6tyg by Molmil
Crystal structure of MTB sigma L transcription initiation complex with 9 nt long RNA primer
Descriptor: DNA (5'-D(*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*AP*TP*CP*GP*AP*GP*GP*GP*TP*G)-3'), DNA (5'-D(P*GP*TP*GP*TP*CP*AP*GP*TP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*C)-3'), DNA-directed RNA polymerase subunit alpha, ...
Authors:Molodtsov, V, Ebright, R.H.
Deposit date:2019-08-08
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:RNA extension drives a stepwise displacement of an initiation-factor structural module in initial transcription.
Proc.Natl.Acad.Sci.USA, 117, 2020

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