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8G8V
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BU of 8g8v by Molmil
GTP Cyclohydrolase-IB with sodium
Descriptor: 1,2-ETHANEDIOL, GTP cyclohydrolase FolE2, SODIUM ION, ...
Authors:McWhorter, K.L, Jhunjhunwala, R, Davis, K.M.
Deposit date:2023-02-20
Release date:2024-02-21
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Combatting melioidosis with chemical synthetic lethality
To Be Published
7FEW
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BU of 7few by Molmil
Pseudomonas aeruginosa Virulence Factor Regulator with cAMP ligand and auranofin gold analogues
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, SULFATE ION, cAMP-activated global transcriptional regulator Vfr
Authors:Chew, B.L.A, Luo, D.
Deposit date:2021-07-22
Release date:2022-07-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural basis for the inhibitory mechanism of auranofin and gold(I) analogues against Pseudomonas aeruginosa global virulence factor regulator Vfr.
Comput Struct Biotechnol J, 21, 2023
7FF0
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BU of 7ff0 by Molmil
Pseudomonas aeruginosa Virulence Factor Regulator with cAMP ligand and auranofin
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, GOLD ION, SULFATE ION, ...
Authors:Chew, B.L.A, Luo, D.
Deposit date:2021-07-22
Release date:2022-07-27
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural basis for the inhibitory mechanism of auranofin and gold(I) analogues against Pseudomonas aeruginosa global virulence factor regulator Vfr.
Comput Struct Biotechnol J, 21, 2023
7WF6
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BU of 7wf6 by Molmil
Crystal structure of SNX13 RGS domain
Descriptor: CHLORIDE ION, Sorting nexin-13
Authors:Xu, J, Zhu, J, Liu, J.
Deposit date:2021-12-26
Release date:2022-10-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structural Studies Reveal Unique Non-canonical Regulators of G Protein Signaling Homology (RH) Domains in Sorting Nexins.
J.Mol.Biol., 434, 2022
7E16
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BU of 7e16 by Molmil
crystal structure of GDSL esterase from Geobacillus thermodenitrificans
Descriptor: GDSL-family esterase
Authors:Chen, L.
Deposit date:2021-01-31
Release date:2021-04-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Rational engineering of substrate selectivity of GDSL esterase from Geobacillus thermodenitrificans
To Be Published
5D0Q
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BU of 5d0q by Molmil
BamACDE complex, outer membrane beta-barrel assembly machinery (BAM) complex
Descriptor: Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamC, Outer membrane protein assembly factor BamD, ...
Authors:Gu, Y, Paterson, N, Zeng, Y, Dong, H, Wang, W, Dong, C.
Deposit date:2015-08-03
Release date:2016-03-09
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural basis of outer membrane protein insertion by the BAM complex.
Nature, 531, 2016
5D6Q
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BU of 5d6q by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ...
Authors:Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C.
Deposit date:2015-08-12
Release date:2015-11-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
5D7C
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BU of 5d7c by Molmil
Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea, DNA gyrase subunit B, ...
Authors:Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C.
Deposit date:2015-08-13
Release date:2015-11-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
2I19
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BU of 2i19 by Molmil
T. Brucei farnesyl diphosphate synthase complexed with bisphosphonate
Descriptor: Farnesyl pyrophosphate synthase, MAGNESIUM ION, [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Authors:Cao, R, Mao, J, Gao, Y, Robinson, H, Odeh, S, Goddard, A, Oldfield, E.
Deposit date:2006-08-13
Release date:2006-10-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Solid-state NMR, crystallographic, and computational investigation of bisphosphonates and farnesyl diphosphate synthase-bisphosphonate complexes.
J.Am.Chem.Soc., 128, 2006
4W6E
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BU of 4w6e by Molmil
Human Tankyrase 1 with small molecule inhibitor
Descriptor: 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION
Authors:Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T.
Deposit date:2014-08-20
Release date:2015-05-13
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology.
Acs Med.Chem.Lett., 6, 2015
5V1X
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BU of 5v1x by Molmil
Carbon Sulfoxide lyase, Egt2 Y134F in complex with its substrate
Descriptor: (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium, FORMIC ACID, Hercynylcysteine sulfoxide lyase
Authors:Irani, S, Zhang, Y.
Deposit date:2017-03-02
Release date:2018-03-07
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.558 Å)
Cite:Snapshots of C-S Cleavage in Egt2 Reveals Substrate Specificity and Reaction Mechanism.
Cell Chem Biol, 25, 2018
5KAN
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BU of 5kan by Molmil
Crystal structure of multidonor HV1-18-class broadly neutralizing Influenza A antibody 16.g.07 in complex with A/Hong Kong/1-4-MA21-1/1968 (H3N2) Hemagglutinin
Descriptor: 16.g.07 Heavy chain, 16.g.07 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2016-11-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.785 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell(Cambridge,Mass.), 166, 2016
5K9K
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BU of 5k9k by Molmil
Crystal structure of multidonor HV6-1-class broadly neutralizing Influenza A antibody 56.a.09 in complex with Hemagglutinin Hong Kong 1968.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 56.a.09 Heavy chain, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-05-31
Release date:2016-12-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
5KAQ
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BU of 5kaq by Molmil
Crystal structure of broadly neutralizing Influenza A antibody 31.a.83 in complex with Hemagglutinin Hong Kong 1968.
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ANTIBODY 31.A.83 FAB HEAVY CHAIN, ANTIBODY 31.A.83 FAB LIGHT CHAIN, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2017-02-22
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3.514 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
5K9O
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BU of 5k9o by Molmil
Crystal structure of multidonor HV1-18+HD3-9 class broadly neutralizing Influenza A antibody 31.b.09 in complex with Hemagglutinin H1 A/California/04/2009
Descriptor: 31.b.09 Heavy Fv, 31.b.09 Light Fv, Hemagglutinin, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2016-12-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.387 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell, 166, 2016
5K9Q
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BU of 5k9q by Molmil
Crystal structure of multidonor HV1-18-class broadly neutralizing Influenza A antibody 16.a.26 in complex with A/Hong Kong/1-4-MA21-1/1968 (H3N2) Hemagglutinin
Descriptor: 16.a.26 Heavy chain, 16.a.26 Light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Joyce, M.G, Thomas, P.V, Wheatley, A.K, McDermott, A.B, Mascola, J.R, Kwong, P.D.
Deposit date:2016-06-01
Release date:2016-11-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.503 Å)
Cite:Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Cell(Cambridge,Mass.), 166, 2016
5UTS
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BU of 5uts by Molmil
Carbon Sulfoxide lyase, Egt2 in the Ergothioneine biosynthesis pathway
Descriptor: C-S Lyase Egt2, FORMIC ACID
Authors:Irani, S, Zhang, Y.
Deposit date:2017-02-15
Release date:2018-02-21
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.303 Å)
Cite:Snapshots of C-S Cleavage in Egt2 Reveals Substrate Specificity and Reaction Mechanism.
Cell Chem Biol, 25, 2018
4IN0
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BU of 4in0 by Molmil
Crystal Structure of human splicing factor dim2/TXNL4B
Descriptor: Thioredoxin-like protein 4B, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose
Authors:Jin, T.C, Guo, F, Zhang, Y.Z.
Deposit date:2013-01-03
Release date:2013-03-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.327 Å)
Cite:High-resolution crystal structure of human Dim2/TXNL4B.
Acta Crystallogr.,Sect.F, 69, 2013
5N8C
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BU of 5n8c by Molmil
Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor
Descriptor: (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J.
Deposit date:2017-02-23
Release date:2017-03-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based discovery of LpxC inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
7TB4
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BU of 7tb4 by Molmil
Cryo-EM structure of the spike of SARS-CoV-2 Omicron variant of concern
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Surface glycoprotein
Authors:Zhou, T, Tsybovsky, T, Kwong, P.D.
Deposit date:2021-12-21
Release date:2022-01-12
Last modified:2022-01-19
Method:ELECTRON MICROSCOPY (3.29 Å)
Cite:Antibodies with potent and broad neutralizing activity against antigenically diverse and highly transmissible SARS-CoV-2 variants.
Biorxiv, 2021
7TB8
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BU of 7tb8 by Molmil
Cryo-EM structure of SARS-CoV-2 spike in complex with antibodies B1-182.1 and A19-61.1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhou, T, Tsybovsky, T, Kwong, P.D.
Deposit date:2021-12-21
Release date:2022-03-30
Last modified:2022-10-19
Method:ELECTRON MICROSCOPY (2.83 Å)
Cite:Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022
7TBF
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BU of 7tbf by Molmil
Locally refined region of SARS-CoV-2 spike in complex with antibodies B1-182.1 and A19-61.1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of SARS-CoV-2 antibody A19-61.1, Heavy chain of SARS-CoV-2 antibody B1-182.1, ...
Authors:Zhou, T, Tsybovsky, T, Kwong, P.D.
Deposit date:2021-12-21
Release date:2022-03-30
Last modified:2022-10-19
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022
7TCA
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BU of 7tca by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron spike in complex with antibody A19-46.1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of antibody A19-46.1, ...
Authors:Zhou, T, Kwong, P.D.
Deposit date:2021-12-23
Release date:2022-03-30
Last modified:2022-10-19
Method:ELECTRON MICROSCOPY (3.85 Å)
Cite:Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022
7TCC
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BU of 7tcc by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron spike in complex with antibodies A19-46.1 and B1-182.1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of antibody A19-46.1, ...
Authors:Zhou, T, Kwong, P.D.
Deposit date:2021-12-23
Release date:2022-03-30
Last modified:2022-10-19
Method:ELECTRON MICROSCOPY (3.86 Å)
Cite:Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022
7TC9
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BU of 7tc9 by Molmil
Locally refined region of SARS-CoV-2 spike in complex with antibody A19-46.1
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of antibody A19-46.1, Light chain of antibody A19-46.1, ...
Authors:Zhou, T, Kwong, P.D.
Deposit date:2021-12-23
Release date:2022-03-30
Last modified:2022-10-19
Method:ELECTRON MICROSCOPY (5.08 Å)
Cite:Structural basis for potent antibody neutralization of SARS-CoV-2 variants including B.1.1.529.
Science, 376, 2022

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