7V10
 
 | | Factor XIa in Complex with Compound 2d | | Descriptor: | CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
|
|
7V12
 | | Factor XIa in Complex with Compound 2f | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
|
|
7V11
 | | Factor XIa in Complex with Compound 2e | | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.472 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
|
|
7V0Z
 | | Factor XIa in Complex with Compound 2a | | Descriptor: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | | Authors: | Shaffer, P.L, Spurlino, J, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
|
|
7V18
 | | Factor XIa in Complex with Compound 3f | | Descriptor: | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.732 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
|
|
7V16
 | | Factor XIa in Complex with Compound 2j | | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Shaffer, P.L, Milligan, C.M. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
|
|
1R4I
 | | Crystal Structure of Androgen Receptor DNA-Binding Domain Bound to a Direct Repeat Response Element | | Descriptor: | 5'-D(*CP*CP*AP*GP*AP*AP*CP*AP*TP*CP*AP*AP*GP*AP*AP*CP*AP*G)-3', 5'-D(*CP*TP*GP*TP*TP*CP*TP*TP*GP*AP*TP*GP*TP*TP*CP*TP*GP*G)-3', Androgen receptor, ... | | Authors: | Shaffer, P.L, Jivan, A, Dollins, D.E, Claessens, F, Gewirth, D.T. | | Deposit date: | 2003-10-06 | | Release date: | 2004-06-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of androgen receptor binding to selective androgen response elements.
Proc.Natl.Acad.Sci.USA, 101, 2004
|
|
3GI8
 | | Crystal Structure of ApcT K158A Transporter Bound to 7F11 Monoclonal Fab Fragment | | Descriptor: | 7F11 Anti-ApcT Monoclonal Fab Heavy Chain, 7F11 Anti-ApcT Monoclonal Fab Light Chain, Uncharacterized protein MJ0609 | | Authors: | Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2009-03-05 | | Release date: | 2009-08-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
|
|
8DHF
 | | DHODH IN COMPLEX WITH LIGAND 11 | | Descriptor: | (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2022-06-27 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
|
|
8DHH
 | | DHODH IN COMPLEX WITH LIGAND 29 | | Descriptor: | (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2022-06-27 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
|
|
8DHG
 | | DHODH IN COMPLEX WITH LIGAND 19 | | Descriptor: | (6M)-N-(2-chloro-4-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2022-06-27 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia.
J.Med.Chem., 65, 2022
|
|
3GIA
 | | Crystal Structure of ApcT Transporter | | Descriptor: | BICINE, DECANE, Uncharacterized protein MJ0609 | | Authors: | Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2009-03-05 | | Release date: | 2009-08-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
|
|
3GI9
 | | Crystal Structure of ApcT Transporter Bound to 7F11 Monoclonal Fab Fragment | | Descriptor: | 7F11 Anti-ApcT Monoclonal Fab Heavy Chain, 7F11 Anti-ApcT Monoclonal Fab Light Chain, Uncharacterized protein MJ0609 | | Authors: | Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS) | | Deposit date: | 2009-03-05 | | Release date: | 2009-08-18 | | Last modified: | 2017-06-07 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
|
|
4ODE
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | | Descriptor: | (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-01-10 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
|
|
4OGV
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 49 | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-01-16 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.197 Å) | | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
|
|
4OGN
 | | Co-Crystal Structure of MDM2 with Inhbitor Compound 3 | | Descriptor: | 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-01-16 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.377 Å) | | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
|
|
4OGT
 | | Co-Crystal Structure of MDM2 with Inhbitor Compound 46 | | Descriptor: | 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-01-16 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5361 Å) | | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
|
|
4OBA
 | | Co-crystal structure of MDM2 with Inhibitor Compound 4 | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-01-07 | | Release date: | 2014-03-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | Selective and Potent Morpholinone Inhibitors of the MDM2-p53 Protein-Protein Interaction.
J.Med.Chem., 57, 2014
|
|
4ODF
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 47 | | Descriptor: | 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-01-10 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2006 Å) | | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
|
|
5TIO
 | | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607 | | Descriptor: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | | Authors: | Shaffer, P.L, Huang, X, Chen, H. | | Deposit date: | 2016-10-03 | | Release date: | 2017-01-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
|
|
5TIN
 | | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607 | | Descriptor: | (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, CHLORIDE ION, GLYCINE, ... | | Authors: | Shaffer, P.L, Huang, X, Chen, H. | | Deposit date: | 2016-10-03 | | Release date: | 2017-01-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
|
|
5VDI
 | | Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607, Glycine, and Ivermectin | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, GLYCINE, ... | | Authors: | Shaffer, P.L, Huang, X, Chen, H. | | Deposit date: | 2017-04-03 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
|
|
5VDH
 | | Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607, Glycine, and Ivermectin | | Descriptor: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shaffer, P.L, Huang, X, Chen, H. | | Deposit date: | 2017-04-03 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
|
|
8EYO
 | | Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 with NADP bound | | Descriptor: | CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, ... | | Authors: | Shaffer, P.L, Grell, T.A.J, Mason, M, Thompson, A.A, Riley, D, Wagner, M.V, Steele, R, Ortiz-Meoz, R, Wadia, J, Sharma, S, Yu, X. | | Deposit date: | 2022-10-28 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
|
|
8EYN
 | | Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 in Apo Form | | Descriptor: | CITRIC ACID, NADP-dependent malic enzyme, mitochondrial | | Authors: | Shaffer, P.L, Grell, T.A.J, Mason, M, Thompson, A.A, Riley, D, Wagner, M.V, Steele, R, Ortiz-Meoz, R, Wadia, J, Sharma, S, Yu, X. | | Deposit date: | 2022-10-28 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
|
|
