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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5VQ0
 | | Crystal structure of human KRAS G12A mutant 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: | 2017-05-06 | | 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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5VQ6
 | | Crystal structure of human WT-KRAS 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: | 2017-05-08 | | Release date: | 2017-12-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.99 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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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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7JHZ
 | | Crystal structure of the carbohydrate-binding domain VP8* of human P[8] rotavirus strain BM13851 in complex with LNDFH I | | Descriptor: | GLYCEROL, 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, ... | | Authors: | Xu, S, Stuckert, M.R, McGinnis, K.R, Jiang, X, Kennedy, M.A. | | Deposit date: | 2020-07-21 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.68 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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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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1ZTY
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1ZU0
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2HKA
 | | Crystal structure of bovine NPC2 and cholesterol sulfate complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CHOLEST-5-EN-3-YL HYDROGEN SULFATE, ... | | Authors: | Xu, S, Gu, L, Benoff, B, Stock, A.M. | | Deposit date: | 2006-07-03 | | Release date: | 2007-06-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structural Basis of Sterol Binding by NPC2, a Lysosomal Protein Deficient in Niemann-Pick Type C2 Disease
J.Biol.Chem., 282, 2007
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3OXL
 | | Human lysine methyltransferase Smyd3 in complex with AdoHcy (Form II) | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SET and MYND domain-containing protein 3, ZINC ION | | Authors: | Xu, S, Wu, J, Sun, B, Zhong, C, Ding, J. | | Deposit date: | 2010-09-21 | | Release date: | 2011-02-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Structural and biochemical studies of human lysine methyltransferase Smyd3 reveal the important functional roles of its post-SET and TPR domains and the regulation of its activity by DNA binding
Nucleic Acids Res., 39, 2011
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3OXG
 | | human lysine methyltransferase Smyd3 in complex with AdoHcy (Form III) | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SET and MYND domain-containing protein 3, ZINC ION | | Authors: | Xu, S, Wu, J, Sun, B, Zhong, C, Ding, J. | | Deposit date: | 2010-09-21 | | Release date: | 2011-02-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Structural and biochemical studies of human lysine methyltransferase Smyd3 reveal the important functional roles of its post-SET and TPR domains and the regulation of its activity by DNA binding.
Nucleic Acids Res., 39, 2011
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3OXF
 | | Human lysine methyltransferase Smyd3 in complex with AdoHcy (Form I) | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, SET and MYND domain-containing protein 3, ZINC ION | | Authors: | Xu, S, Wu, J, Sun, B, Zhong, C, Ding, J. | | Deposit date: | 2010-09-21 | | Release date: | 2011-02-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Structural and biochemical studies of human lysine methyltransferase Smyd3 reveal the important functional roles of its post-SET and TPR domains and the regulation of its activity by DNA binding.
Nucleic Acids Res., 39, 2011
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6BL3
 | | Crystal Complex of Cyclooxygenase-2 with indomethacin-butyldiamine-dansyl conjugate | | Descriptor: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]acetamide, 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, Uddin, M.J, Banerjee, S, Marnett, L.J. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.217 Å) | | Cite: | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site.
J.Biol.Chem., 294, 2019
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6BL4
 | | Crystal Complex of Cyclooxygenase-2 with indomethacin-ethylenediamine-dansyl conjugate | | Descriptor: | 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide, 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, Uddin, M.J, Banerjee, S, Marnett, L.J. | | Deposit date: | 2017-11-09 | | Release date: | 2018-11-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Fluorescent indomethacin-dansyl conjugates utilize the membrane-binding domain of cyclooxygenase-2 to block the opening to the active site.
J.Biol.Chem., 294, 2019
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3RIB
 | | Human lysine methyltransferase Smyd2 in complex with AdoHcy | | Descriptor: | N-lysine methyltransferase SMYD2, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Xu, S, Zhang, T, Zhong, C, Ding, J. | | Deposit date: | 2011-04-13 | | Release date: | 2011-07-20 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structure of human lysine methyltransferase Smyd2 reveals insights into the substrate divergence in Smyd proteins
J Mol Cell Biol, 3, 2011
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4GFR
 | | Crystal Structure of the liganded Chitin Oligasaccharide Binding Protein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MANGANESE (II) ION, Peptide ABC transporter, ... | | Authors: | Xu, S, Li, X, Gu, L, Roseman, R, Stock, A.M. | | Deposit date: | 2012-08-03 | | Release date: | 2013-08-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 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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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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6BZ3
 | | Complex structure of FAK FAT domain and DCC P3 motif | | Descriptor: | CALCIUM ION, Focal adhesion kinase 1, Netrin receptor DCC | | Authors: | Xu, S, Wang, J.-H. | | Deposit date: | 2017-12-22 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | The binding of DCC-P3 motif and FAK-FAT domain mediates the initial step of netrin-1/DCC signaling for axon attraction.
Cell Discov, 4, 2018
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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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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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