Author results

4FN7
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APO STRUCTURE OF THE MTB ENOYOL COA ISOMERASE (RV0632C)
Descriptor:Enoyl-CoA hydratase/isomerase family protein, CHLORIDE ION
Authors:Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2012-06-19
Release date:2013-05-29
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:"Crystal Structure and Mechanism of the Prokaryotic Enoyl-CoA Isomerase (ECI)"
To be Published
4U3D
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LPXC FROM A.AAEOLICUS IN COMPLEX WITH 4-[[4-[2-[4-(MORPHOLINOMETHYL)PHENYL]ETHYNYL]PHENOXY]METHYL]TETRAHYDROPYRAN-4-CARBOHYDROXAMIC ACID (COMPOUND 9)
Descriptor:UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, IMIDAZOLE, ZINC ION, ...
Authors:Olivier, N.B.
Deposit date:2014-07-19
Release date:2014-10-01
Last modified:2014-12-10
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.
Acs Med.Chem.Lett., 5, 2014
4U3B
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LPXC FROM A.AAEOLICUS IN COMPLEX WITH THE MMP INHIBITOR 4-[[4-(4-CHLOROPHENOXY)PHENYL]SULFANYLMETHYL]TETRAHYDROPYRAN-4-CARBOHYDROXAMIC ACID - COMPOUND 2
Descriptor:UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, IMIDAZOLE, ZINC ION, ...
Authors:Olivier, N.B.
Deposit date:2014-07-19
Release date:2014-10-01
Last modified:2014-12-10
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Synthesis, Structure, and SAR of Tetrahydropyran-Based LpxC Inhibitors.
Acs Med.Chem.Lett., 5, 2014
5N20
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
6EW6
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH ANILINOPYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-11-03
Release date:2018-10-24
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
4RAX
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A REGULATORY DOMAIN OF AN ION CHANNEL
Descriptor:Piezo-type mechanosensitive ion channel component 1
Authors:Ge, J., Yang, M.
Deposit date:2014-09-11
Release date:2015-09-23
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Architecture of the mammalian mechanosensitive Piezo1 channel.
Nature, 527, 2015
4DDP
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CRYSTAL STRUCTURE OF BECLIN 1 EVOLUTIONARILY CONSERVED DOMAIN(ECD)
Descriptor:Beclin-1
Authors:Huang, W.J., Choi, W.Y., Wang, J.W., Shi, Y.G.
Deposit date:2012-01-19
Release date:2012-02-22
Method:X-RAY DIFFRACTION (1.547 Å)
Cite:Crystal structure and biochemical analyses reveal Beclin 1 as a novel membrane binding protein
Cell Res., 2012
4MCD
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HINTRMD IN COMPLEX WITH 5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE
Descriptor:tRNA (guanine-N(1)-)-methyltransferase, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
Authors:Lahiri, S.
Deposit date:2013-08-21
Release date:2013-09-25
Last modified:2013-10-09
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Selective Inhibitors of Bacterial t-RNA-(N(1)G37) Methyltransferase (TrmD) That Demonstrate Novel Ordering of the Lid Domain.
J.Med.Chem., 56, 2013
5N21
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
6EW7
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH ANILINOPYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, 2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-11-03
Release date:2018-10-24
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
4OZE
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A.AOLICUS LPXC IN COMPLEX WITH NATIVE PRODUCT
Descriptor:UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION, CHLORIDE ION, ...
Authors:Olivier, N.B.
Deposit date:2014-02-15
Release date:2014-08-13
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:Mechanistic insight from the crystal structure of A.aolicus LpxC in the presence of product
To Be Published
3U2K
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S. AUREUS GYRB ATPASE DOMAIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:DNA gyrase subunit B, 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide, MAGNESIUM ION
Authors:Boriack-Sjodin, P.A., Prince, D.B., Eakin, A.E., Sherer, B.A.
Deposit date:2011-10-03
Release date:2012-01-11
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents.
Antimicrob.Agents Chemother., 56, 2012
4LH6
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CRYSTAL STRUCTURE OF A LIGA INHIBITOR
Descriptor:DNA ligase, 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, ...
Authors:Benenato, K., Wang, H., Mcguire, H.M., Davis, H., Gao, N., Prince, D.B., Jahic, H., Stokes, S.S., Boriack-Sjodin, P.A.
Deposit date:2013-06-30
Release date:2013-12-25
Last modified:2014-01-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations.
Bioorg.Med.Chem.Lett., 24, 2014
3UQ8
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STRUCTURE OF ADENYLATION DOMAIN OF HAEMOPHILUS INFLUENZAE DNA LIGASES BOUND TO NAD+ IN ADENYLATED STATE.
Descriptor:DNA ligase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ADENOSINE MONOPHOSPHATE
Authors:Lahiri, S.D.
Deposit date:2011-11-19
Release date:2012-01-25
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure Guided Understanding of NAD(+) Recognition in Bacterial DNA Ligases.
Acs Chem.Biol., 7, 2012
4NAT
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INHIBITORS OF 4-PHOSPHOPANTHETHEINE ADENYLYLTRANSFERASE
Descriptor:Phosphopantetheine adenylyltransferase, (1R,2R)-N-(3,4-dichlorobenzyl)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexanecarboxamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Lahiri, S.D.
Deposit date:2013-10-22
Release date:2014-03-12
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy.
Antimicrob.Agents Chemother., 57, 2013
5N1X
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
4WEK
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CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PBP3 WITH A R4 SUBSTITUTED VINYL MONOCARBAM
Descriptor:Penicillin-binding protein 3, (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
Authors:Ferguson, A.D.
Deposit date:2014-09-10
Release date:2015-04-22
Last modified:2015-06-10
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:SAR and Structural Analysis of Siderophore-Conjugated Monocarbam Inhibitors of Pseudomonas aeruginosa PBP3.
Acs Med.Chem.Lett., 6, 2015
4FNB
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CRYSTAL STRUCTURE OF THE MTB ENOYL COA ISOMERASE (RV0632C) IN COMPLEX WITH HYDROXYBUTYRL COA
Descriptor:Enoyl-CoA hydratase/isomerase family protein, SULFATE ION, 3-HYDROXYBUTANOYL-COENZYME A
Authors:Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2012-06-19
Release date:2013-05-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure and Mechanism of the Prokaryotic Enoyl CoA Isomerase
To be Published
5N1Z
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH PYRAZOLO-PYRIMIDINE MACROCYCLIC LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, pyrazolo-pyrimidine macrocycle
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-02-06
Release date:2017-05-17
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
J. Med. Chem., 60, 2017
4FN8
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CRYSTAL STRUCTURE OF THE MTB ENOYL COA ISOMERASE (RV0632C)IN COMPLEX WITH ACETOACETYL COA
Descriptor:Enoyl-CoA hydratase/isomerase family protein, ACETOACETYL-COENZYME A, SULFATE ION
Authors:Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2012-06-19
Release date:2013-05-29
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.831 Å)
Cite:Crystal structure and mechanism of the prokaryotic enoyl CoA isomerase (ECI)
To be Published
6EW8
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CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH ANILINOPYRIMIDINE LIGAND
Descriptor:B-cell lymphoma 6 protein, CHLORIDE ION, anilinopyrimidine ligand
Authors:Robb, G., Ferguson, A., Hargreaves, D.
Deposit date:2017-11-03
Release date:2018-10-24
Last modified:2018-11-28
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Development of a Novel B-Cell Lymphoma 6 (BCL6) PROTAC To Provide Insight into Small Molecule Targeting of BCL6.
ACS Chem. Biol., 13, 2018
3U2D
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S. AUREUS GYRB ATPASE DOMAIN IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:DNA gyrase subunit B, 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide, MAGNESIUM ION
Authors:Boriack-Sjodin, P.A., Prince, D.B., Eakin, A.E., Sherer, B.A.
Deposit date:2011-10-03
Release date:2012-01-11
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Pyrrolamide DNA gyrase inhibitors: fragment-based nuclear magnetic resonance screening to identify antibacterial agents.
Antimicrob.Agents Chemother., 56, 2012
4FND
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CRYSTAL STRUCTURE OF THE MTB ENOYL COA ISOMERASE IN COMPLEX WITH HYDROXYHEXANOYL COA
Descriptor:Enoyl-CoA hydratase/isomerase family protein, (S)-3-Hydroxyhexanoyl-CoA, SULFATE ION
Authors:Bruning, J.B., Gao, N., Hernandez, E.D., Li, H., Dang, N., Hung, L.W., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2012-06-19
Release date:2013-05-29
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structure and mechanism of the prokaryotic enoyl CoA isomerase
To be Published
3TWD
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GLMUC1 IN COMPLEX WITH AN ANTIBACTERIAL INHIBITOR
Descriptor:Bifunctional protein glmU, SULFATE ION, 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid
Authors:Lahiri, S., Otterbein, L.
Deposit date:2011-09-21
Release date:2011-10-19
Last modified:2011-12-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:In Vitro Validation of Acetyltransferase Activity of GlmU as an Antibacterial Target in Haemophilus influenzae.
J.Biol.Chem., 286, 2011
4LH7
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CRYSTAL STRUCTURE OF A LIGA INHIBITOR
Descriptor:DNA ligase, 4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, ...
Authors:Boriack-Sjodin, P.A., Prince, D.B.
Deposit date:2013-06-30
Release date:2013-12-25
Last modified:2014-01-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Identification through structure-based methods of a bacterial NAD(+)-dependent DNA ligase inhibitor that avoids known resistance mutations.
Bioorg.Med.Chem.Lett., 24, 2014