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8Q5L
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BU of 8q5l by Molmil
PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2f: 2-(4-(3-((6-chloro-1-isopropyl-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
Descriptor: 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Transcriptional regulator MvfR
Authors:Markham-Lee, Z.J, Emsley, J.
Deposit date:2023-08-09
Release date:2024-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024
8CRO
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BU of 8cro by Molmil
Cryo-EM structure of Pyrococcus furiosus transcription elongation complex
Descriptor: DNA Non-Template Strand, DNA Template Strand, DNA-directed RNA polymerase subunit Rpo10, ...
Authors:Tarau, D.M, Grunberger, F, Reichelt, R, Heiss, F.B, Pilsl, M, Hausner, W, Engel, C, Grohmann, D.
Deposit date:2023-03-08
Release date:2024-04-17
Last modified:2024-06-19
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis of archaeal RNA polymerase transcription elongation and Spt4/5 recruitment.
Nucleic Acids Res., 52, 2024
3NQ8
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BU of 3nq8 by Molmil
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R4 8/5A
Descriptor: BENZAMIDINE, NITRATE ION, deoxyribose phosphate aldolase
Authors:Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC)
Deposit date:2010-06-29
Release date:2011-02-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
6ALR
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BU of 6alr by Molmil
VioC L-arginine hydroxylase bound to the vanadyl ion, L-arginine, and succinate
Descriptor: ARGININE, Alpha-ketoglutarate-dependent L-arginine hydroxylase, SUCCINIC ACID, ...
Authors:Mitchell, A.J, Dunham, N.P, Bergman, J.A, Boal, A.K.
Deposit date:2017-08-08
Release date:2017-09-06
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Visualizing the Reaction Cycle in an Iron(II)- and 2-(Oxo)-glutarate-Dependent Hydroxylase.
J. Am. Chem. Soc., 139, 2017
6AM9
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BU of 6am9 by Molmil
Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9, with Ser-bound in a predominantly closed state.
Descriptor: 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, SODIUM ION, Tryptophan synthase beta chain 1, ...
Authors:Buller, A.R, van Roye, P.
Deposit date:2017-08-09
Release date:2018-05-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Directed Evolution Mimics Allosteric Activation by Stepwise Tuning of the Conformational Ensemble.
J. Am. Chem. Soc., 140, 2018
6EJH
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BU of 6ejh by Molmil
Crystal structure of the G343C mutant of Candida albicans Mep2
Descriptor: Ammonium transporter
Authors:van den Berg, B, van den Berg, B.
Deposit date:2017-09-21
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Crystal structure of the G343C mutant of Candida albicans Mep2
To Be Published
6AM8
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BU of 6am8 by Molmil
Engineered tryptophan synthase b-subunit from Pyrococcus furiosus, PfTrpB2B9 with Trp bound as E(Aex2)
Descriptor: SODIUM ION, TRYPTOPHAN, Tryptophan synthase beta chain 1, ...
Authors:Buller, A.R, van Roye, P.
Deposit date:2017-08-09
Release date:2018-05-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Directed Evolution Mimics Allosteric Activation by Stepwise Tuning of the Conformational Ensemble.
J. Am. Chem. Soc., 140, 2018
6EJU
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BU of 6eju by Molmil
Nuclease NucB from Bacillus licheniformis in P1 space group
Descriptor: Nuclease, SULFATE ION
Authors:Stransky, J, Dohnalek, J, Oestergaard, L.A.
Deposit date:2017-09-23
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of novel nuclease NucB from Bacillus licheniformis
To Be Published
6S8J
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BU of 6s8j by Molmil
Structure of ZEBOV GP in complex with 5T0180 antibody
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope Glycoprotein 1, Envelope glycoprotein, ...
Authors:Diskin, R, Cohen-Dvashi, H.
Deposit date:2019-07-10
Release date:2020-02-12
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (2.91 Å)
Cite:Structural Basis for a Convergent Immune Response against Ebola Virus.
Cell Host Microbe, 27, 2020
6I6U
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BU of 6i6u by Molmil
Circular permutant of ribosomal protein S6, adding 9aa to N terminal of P81-82, L75A mutant
Descriptor: 30S ribosomal protein S6,30S ribosomal protein S6
Authors:Wang, H, Logan, D.T, Oliveberg, M.
Deposit date:2018-11-15
Release date:2019-11-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Exposing the distinctive modular behavior of beta-strands and alpha-helices in folded proteins.
Proc.Natl.Acad.Sci.USA, 117, 2020
6AW2
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BU of 6aw2 by Molmil
Crystal structure of the HopQ-CEACAM1 complex
Descriptor: Carcinoembryonic antigen-related cell adhesion molecule 1, HopQ
Authors:Bonsor, D.A, Sundberg, E.J.
Deposit date:2017-09-05
Release date:2018-05-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:TheHelicobacter pyloriadhesin protein HopQ exploits the dimer interface of human CEACAMs to facilitate translocation of the oncoprotein CagA.
EMBO J., 37, 2018
6S8I
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BU of 6s8i by Molmil
Structure of ZEBOV GP in complex with 3T0265 antibody
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein, Enveloped Glycoprotein 1, ...
Authors:Diskin, R, Cohen-Dvashi, H.
Deposit date:2019-07-10
Release date:2020-02-12
Last modified:2020-07-29
Method:ELECTRON MICROSCOPY (2.99 Å)
Cite:Structural Basis for a Convergent Immune Response against Ebola Virus.
Cell Host Microbe, 27, 2020
6BFI
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BU of 6bfi by Molmil
Vinculin homolog in a sponge (phylum Porifera) reveals vertebrate-like cell adhesions involved in early multicellular evolution
Descriptor: VIN1
Authors:Weis, W.I, Chodaparambil, J.V.
Deposit date:2017-10-26
Release date:2018-06-13
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Analysis of a vinculin homolog in a sponge (phylum Porifera) reveals that vertebrate-like cell adhesions emerged early in animal evolution.
J. Biol. Chem., 293, 2018
6AW3
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BU of 6aw3 by Molmil
Crystal structure of the HopQ-CEACAM3 L44Q complex
Descriptor: Carcinoembryonic antigen-related cell adhesion molecule 3, HopQ
Authors:Bonsor, D.A, Sundberg, E.J.
Deposit date:2017-09-05
Release date:2018-05-16
Last modified:2018-07-11
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:TheHelicobacter pyloriadhesin protein HopQ exploits the dimer interface of human CEACAMs to facilitate translocation of the oncoprotein CagA.
EMBO J., 37, 2018
6ELC
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BU of 6elc by Molmil
Crystal Structure of O-linked Glycosylated VSG3
Descriptor: Variant surface glycoprotein, alpha-D-glucopyranose, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Stebbins, C.E.
Deposit date:2017-09-28
Release date:2018-07-11
Last modified:2022-03-30
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:African trypanosomes evade immune clearance by O-glycosylation of the VSG surface coat.
Nat Microbiol, 3, 2018
6OWL
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BU of 6owl by Molmil
RNA oligonucleotides with 3'-arabino guanosine co-crystallized with GMP
Descriptor: RNA (5'-R(*(LCC)P*(LCC)P*(LCC)P*(LCG)P*AP*CP*UP*UP*AP*AP*GP*UP*CP*R)-3'), RNA (5'-R(P*G)-3')
Authors:Szostak, J.W, Kim, S, Zhang, W.
Deposit date:2019-05-10
Release date:2020-02-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Model for the Emergence of RNA from a Prebiotically Plausible Mixture of Ribonucleotides, Arabinonucleotides, and 2'-Deoxynucleotides.
J.Am.Chem.Soc., 142, 2020
6B79
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BU of 6b79 by Molmil
Curved pair of sheets formed from SOD1 residues 28-38 with familial mutation G37R.
Descriptor: 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid, Superoxide dismutase [Cu-Zn]
Authors:Sangwan, S, Sawaya, M.R, Eisenberg, D.S.
Deposit date:2017-10-03
Release date:2018-05-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Atomic structures of corkscrew-forming segments of SOD1 reveal varied oligomer conformations.
Protein Sci., 27, 2018
6UZ1
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BU of 6uz1 by Molmil
Noncanonical binding of single-chain A6 TCR variant S3-4 in complex with Tax/HLA-A2
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-2-microglobulin, LEU-LEU-PHE-GLY-TYR-PRO-VAL-TYR-VAL, ...
Authors:Ma, J, Singh, N.K.
Deposit date:2019-11-14
Release date:2020-10-28
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:An Engineered T Cell Receptor Variant Realizes the Limits of Functional Binding Modes.
Biochemistry, 59, 2020
3NPV
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BU of 3npv by Molmil
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution
Descriptor: deoxyribose phosphate aldolase
Authors:Khersonsky, O, Rothlisberge, D, Wollacott, A.M, Dym, O, Baker, D, Tawfik, D.S, Israel Structural Proteomics Center (ISPC)
Deposit date:2010-06-29
Release date:2011-02-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Optimization of the in-silico-designed kemp eliminase KE70 by computational design and directed evolution
J.Mol.Biol., 407, 2011
7AVY
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BU of 7avy by Molmil
MerTK kinase domain in complex with quinazoline-based inhbitor
Descriptor: N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine, SULFATE ION, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
6VCK
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BU of 6vck by Molmil
Crystal structure of E.coli RppH-DapF in complex with GDP, Mg2+ and F-
Descriptor: CHLORIDE ION, Diaminopimelate epimerase, FLUORIDE ION, ...
Authors:Gao, A, Vasilyev, N, Kaushik, A, Duan, W, Serganov, A.
Deposit date:2019-12-21
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Principles of RNA and nucleotide discrimination by the RNA processing enzyme RppH.
Nucleic Acids Res., 48, 2020
6VCP
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BU of 6vcp by Molmil
Crystal structure of E.coli RppH in complex with UTP
Descriptor: RNA pyrophosphohydrolase, URIDINE 5'-TRIPHOSPHATE
Authors:Gao, A, Vasilyev, N, Kaushik, A, Duan, W, Serganov, A.
Deposit date:2019-12-21
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Principles of RNA and nucleotide discrimination by the RNA processing enzyme RppH.
Nucleic Acids Res., 48, 2020
7AVX
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BU of 7avx by Molmil
MerTK kinase domain in complex with NPS-1034
Descriptor: 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Goldberg, K, Hennessy, E.J, Hardaker, E, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021
6J9K
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BU of 6j9k by Molmil
Apo-AcrIIC2
Descriptor: AcrIIC2, MAGNESIUM ION
Authors:Zhu, Y.L, Gao, A, Serganov, A, Gao, P.
Deposit date:2019-01-23
Release date:2019-03-06
Last modified:2022-03-23
Method:X-RAY DIFFRACTION (2.234 Å)
Cite:Diverse Mechanisms of CRISPR-Cas9 Inhibition by Type IIC Anti-CRISPR Proteins.
Mol. Cell, 74, 2019
7AW0
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BU of 7aw0 by Molmil
MerTK kinase domain in complex with purine inhibitor
Descriptor: 2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine, Tyrosine-protein kinase Mer
Authors:Schimpl, M, Nissink, J.W.M, Blackett, C, Clarke, M, Disch, J, Goldberg, K, Guilinger, J, Hennessy, E.J, Jetson, R, Ginkunja, D, Hardaker, E, Keefe, A, McCoull, W, McMurray, L, Collingwood, O, Overman, R, Pflug, A, Preston, M, Rawlins, P, Rivers, E, Smith, P, Underwood, E, Truman, C, Warwicker, J, Winter, J, Woodcock, S, Zhang, Y.
Deposit date:2020-11-06
Release date:2021-03-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.893 Å)
Cite:Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.
J.Med.Chem., 64, 2021

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