5W58
 
 | | Crystal Complex of Cyclooxygenase-2: (S)-ARN-2508 (a dual COX and FAAH inhibitor) | | Descriptor: | (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xu, S, Goodman, M.C, Banerjee, S, Piomelli, D, Marnett, L.J. | | Deposit date: | 2017-06-14 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.267 Å) | | Cite: | Dual cyclooxygenase-fatty acid amide hydrolase inhibitor exploits novel binding interactions in the cyclooxygenase active site.
J. Biol. Chem., 293, 2018
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5VP7
 | | Crystal structure of human KRAS G12A mutant in complex with GDP | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Xu, S, Long, B, Boris, G, Chen, A, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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5VPZ
 | | Crystal structure of human KRAS G12A mutant in complex with GTP-gamma-S | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GTPase KRas, MAGNESIUM ION | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-06 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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4GF8
 | | Crystal Structure of the Chitin Oligasaccharide Binding Protein | | Descriptor: | Peptide ABC transporter, periplasmic peptide-binding protein, SULFATE ION | | Authors: | Xu, S, Li, X, Gu, L, Roseman, R, Stock, A.M. | | Deposit date: | 2012-08-03 | | Release date: | 2013-08-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chitin catabolic cascade in the marine bacterium Vibrio cholerae: properties, structure and functions of a periplasmic chitooligosaccharide binding protein (CBP)
To be Published
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7N02
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1M8T
 | | Structure of an acidic Phospholipase A2 from the venom of Ophiophagus hannah at 2.1 resolution from a hemihedrally twinned crystal form | | Descriptor: | CALCIUM ION, HEXANE-1,6-DIOL, Phospholipase a2 | | Authors: | Xu, S, Gu, L, Wang, Q, Shu, Y, Lin, Z. | | Deposit date: | 2002-07-26 | | Release date: | 2003-09-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of a king cobra phospholipase A2 determined from a hemihedrally twinned crystal.
Acta Crystallogr.,Sect.D, 59, 2003
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6V3R
 | | Crystal structure of murine cycloxygenase in complex with a harmaline analog, 4,9-dihydro-3H-pyrido[3,4-b]indole | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline, ... | | Authors: | Xu, S, Uddin, M.J, Banerjee, S, Marnett, L.J. | | Deposit date: | 2019-11-26 | | Release date: | 2020-02-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Harmaline Analogs as Substrate-Selective Cyclooxygenase-2 Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6UT9
 | | Crystal structure of the carbohydrate-binding domain VP8* of human P[4] rotavirus strain BM5265 | | Descriptor: | Outer capsid protein VP4 | | Authors: | Xu, S, Stuckert, M, Burnside, R, McGinnis, K, Jiang, X, Kennedy, M.A. | | Deposit date: | 2019-10-29 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6VKX
 | | Crystal structure of the carbohydrate-binding domain VP8* of human P[8] rotavirus strain BM13851 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Outer capsid protein VP4, TETRAETHYLENE GLYCOL | | Authors: | Xu, S, McGinnis, K.R, Jiang, X, Kennedy, M.A. | | Deposit date: | 2020-01-22 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8ET0
 | | Crystal Complex of murine Cyclooxygenase-2 with alpaca nanobody F9 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, IBUPROFEN, ... | | Authors: | Xu, S, Banerjee, S, Uddin, M.J, Goodman, M.C, Marnett, L.J. | | Deposit date: | 2022-10-15 | | Release date: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal complex of murine cycloxygenase-2 with alpaca nanobody F9
To Be Published
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4Z0L
 | | The murine cyclooxygenase-2 complexed with a nido-dicarbaborate-containing indomethacin derivative | | Descriptor: | (R)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate, (S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xu, S, Neumann, W, Banerjee, S, Hey-Hawkins, E, Marnett, L.J. | | Deposit date: | 2015-03-26 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | nido-Dicarbaborate Induces Potent and Selective Inhibition of Cyclooxygenase-2.
Chemmedchem, 11, 2016
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7KHU
 | | Crystal structure of the carbohydrate-binding domain VP8* of human P[4] rotavirus strain BM5265 in complex with LNDFH I | | Descriptor: | Outer capsid protein VP4, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-[alpha-L-fucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Xu, S, Stuckert, M, Burnside, R, McGinnis, K, Jiang, X, Kennedy, M.A. | | Deposit date: | 2020-10-22 | | Release date: | 2021-08-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7KI5
 | | Crystal structure of P[6] rotavirus vp8* in complex with LNT | | Descriptor: | Capsid protein, GLYCEROL, TRIETHYLENE GLYCOL, ... | | Authors: | Xu, S, Kennedy, M.A. | | Deposit date: | 2020-10-23 | | Release date: | 2021-08-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Structural basis of P[II] rotavirus evolution and host ranges under selection of histo-blood group antigens.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4RRY
 | | Crystal Structure of Apo Murine H90W Cyclooxygenase-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Prostaglandin G/H synthase 2, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.429 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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4RUT
 | | crystal structure of murine cyclooxygenase-2 with 13-methyl-arachidonic Acid | | Descriptor: | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Xu, S, Kudalkar, S.N, Banerjee, S, Makriyannis, A, Nikas, S.P, Marnett, L.J. | | Deposit date: | 2014-11-21 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | 13-methylarachidonic Acid is a positive allosteric modulator of endocannabinoid oxygenation by cyclooxygenase.
J.Biol.Chem., 290, 2015
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4RRX
 | | Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Prostaglandin G/H synthase 2, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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4RS0
 | | Crystal Structure of Murine H90W Cyclooxygenase-2 Complexed with S-ibuprofen | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, IBUPROFEN, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.807 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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4RRW
 | | Crystal Structure of Apo Murine Cyclooxygenase-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Prostaglandin G/H synthase 2, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.569 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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5VPY
 | | Crystal structure of human KRAS G12A mutant in complex with GppNHp | | Descriptor: | 2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-dihydro-6H-purin-6-one, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-06 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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5VQ2
 | | Crystal structure of human WT-KRAS in complex with GTP | | Descriptor: | GTPase KRas, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-07 | | Release date: | 2017-12-06 | | Last modified: | 2017-12-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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5VQ8
 | | Crystal structure of human WT-KRAS in complex with GDP (EDTA soaked) | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-08 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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4RRZ
 | | Crystal Structure of Apo Murine H90W Cyclooxygenase-2 Complexed with Lumiracoxib | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Prostaglandin G/H synthase 2, ... | | Authors: | Xu, S, Blobaum, A.L, Banerjee, S, Marnett, L.J. | | Deposit date: | 2014-11-06 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.569 Å) | | Cite: | Action at a Distance: MUTATIONS OF PERIPHERAL RESIDUES TRANSFORM RAPID REVERSIBLE INHIBITORS TO SLOW, TIGHT BINDERS OF CYCLOOXYGENASE-2.
J.Biol.Chem., 290, 2015
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5VPI
 | | Crystal structure of human KRAS G12A mutant in complex with GTP | | Descriptor: | GTPase KRas, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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5W22
 | | Crystal structure of human WT-KRAS in complex with GDP | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-06-05 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.762 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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5VQ1
 | | Crystal structure of human KRAS Q61A mutant in complex with GDP | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | | Deposit date: | 2017-05-07 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras.
Acta Crystallogr D Struct Biol, 73, 2017
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