Author results

6CQA
  • Download 6cqa
  • View 6cqa
Molmil generated image of 6cqa
E. COLI DHFR COMPLEX WITH INHIBITOR AMPQD
Descriptor:Dihydrofolate reductase, SULFATE ION, 7-[(3-aminophenyl)methyl]-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
Authors:Cao, H., Rodrigues, J., Benach, J., Wasserman, S., Morisco, L., Koss, J., Shakhnovich, E., Skolnick, J.
Deposit date:2018-03-14
Release date:2019-01-09
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
6CW7
  • Download 6cw7
  • View 6cw7
Molmil generated image of 6cw7
E. COLI DHFR PRODUCT COMPLEX WITH (6S)-5,6,7,8-TETRAHYDROFOLATE
Descriptor:Dihydrofolate reductase, (6S)-5,6,7,8-TETRAHYDROFOLATE, CHLORIDE ION, ...
Authors:Cao, H., Rodrigues, J., Benach, J., Frommelt, A., Morisco, L., Koss, J., Shakhnovich, E., Skolnick, J.
Deposit date:2018-03-30
Release date:2019-01-09
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
6CXK
  • Download 6cxk
  • View 6cxk
Molmil generated image of 6cxk
E. COLI DHFR SUBSTRATE COMPLEX WITH DIHYDROFOLATE
Descriptor:Dihydrofolate reductase, MAGNESIUM ION, CHLORIDE ION, ...
Authors:Cao, H., Rodrigues, J., Benach, J., Frommelt, A., Morisco, L., Koss, J., Shakhnovich, E., Skolnick, J.
Deposit date:2018-04-03
Release date:2019-01-09
Method:X-RAY DIFFRACTION (1.108 Å)
Cite:The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
6CYV
  • Download 6cyv
  • View 6cyv
Molmil generated image of 6cyv
E. COLI DHFR TERNARY COMPLEX WITH NADP AND DIHYDROFOLATE
Descriptor:Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, DIHYDROFOLIC ACID
Authors:Cao, H., Rodrigues, J., Benach, J., Frommelt, A., Morisco, L., Koss, J., Shakhnovich, E., Skolnick, J.
Deposit date:2018-04-06
Release date:2019-01-09
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
3NRZ
  • Download 3nrz
  • View 3nrz
Molmil generated image of 3nrz
CRYSTAL STRUCTURE OF BOVINE XANTHINE OXIDASE IN COMPLEX WITH HYPOXANTHINE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cao, H., Pauff, J.M., Hille, R.
Deposit date:2010-07-01
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Substrate orientation and catalytic specificity in the action of xanthine oxidase: the sequential hydroxylation of hypoxanthine to uric acid.
J.Biol.Chem., 285, 2010
3NS1
  • Download 3ns1
  • View 3ns1
Molmil generated image of 3ns1
CRYSTAL STRUCTURE OF BOVINE XANTHINE OXIDASE IN COMPLEX WITH 6-MERCAPTOPURINE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cao, H., Pauff, J.M., Hille, R.
Deposit date:2010-07-01
Release date:2010-07-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Substrate orientation and catalytic specificity in the action of xanthine oxidase: the sequential hydroxylation of hypoxanthine to uric acid.
J.Biol.Chem., 285, 2010
3NVV
  • Download 3nvv
  • View 3nvv
Molmil generated image of 3nvv
CRYSTAL STRUCTURE OF BOVINE XANTHINE OXIDASE IN COMPLEX WITH ARSENITE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cao, H., Hille, R.
Deposit date:2010-07-08
Release date:2011-01-19
Last modified:2012-05-09
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:X-ray Crystal Structure of Arsenite-Inhibited Xanthine Oxidase: Mu-Sulfido,Mu-Oxo Double Bridge between Molybdenum and Arsenic in the Active Site.
J.Am.Chem.Soc., 133, 2011
3NVW
  • Download 3nvw
  • View 3nvw
Molmil generated image of 3nvw
CRYSTAL STRUCTURE OF BOVINE XANTHINE OXIDASE IN COMPLEX WITH GUANINE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cao, H., Hille, R.
Deposit date:2010-07-08
Release date:2011-01-19
Last modified:2014-09-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Substrate orientation and specificity in xanthine oxidase: crystal structures of the enzyme in complex with indole-3-acetaldehyde and guanine.
Biochemistry, 53, 2014
3NVY
  • Download 3nvy
  • View 3nvy
Molmil generated image of 3nvy
CRYSTAL STRUCTURE OF BOVINE XANTHINE OXIDASE IN COMPLEX WITH QUERCETIN
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cao, H., Hille, R.
Deposit date:2010-07-08
Release date:2011-01-19
Last modified:2014-09-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:X-ray Crystal Structure of a Xanthine Oxidase Complex with the Flavonoid Inhibitor Quercetin.
J Nat Prod, 77, 2014
3NVZ
  • Download 3nvz
  • View 3nvz
Molmil generated image of 3nvz
CRYSTAL STRUCTURE OF BOVINE XANTHINE OXIDASE IN COMPLEX WITH INDOLE-3-ALDEHYDE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cao, H., Hille, R.
Deposit date:2010-07-08
Release date:2011-01-19
Last modified:2014-09-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Substrate orientation and specificity in xanthine oxidase: crystal structures of the enzyme in complex with indole-3-acetaldehyde and guanine.
Biochemistry, 53, 2014
3SR6
  • Download 3sr6
  • View 3sr6
Molmil generated image of 3sr6
CRYSTAL STRUCTURE OF REDUCED BOVINE XANTHINE OXIDASE IN COMPLEX WITH ARSENITE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cao, H., Hille, R.
Deposit date:2011-07-07
Release date:2011-07-27
Last modified:2012-05-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-ray Crystal Structure of Arsenite-Inhibited Xanthine Oxidase: Mu-Sulfido,Mu-Oxo Double Bridge between Molybdenum and Arsenic in the Active Site.
J.Am.Chem.Soc., 133, 2011
4NI3
  • Download 4ni3
  • View 4ni3
Molmil generated image of 4ni3
CRYSTAL STRUCTURE OF GH29 FAMILY ALPHA-L-FUCOSIDASE FROM FUSARIUM GRAMINEARUM IN THE CLOSED FORM
Descriptor:Alpha-fucosidase GH29, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Cao, H., Walton, J.D., Brumm, P., Phillips Jr., G.N.
Deposit date:2013-11-05
Release date:2013-12-25
Last modified:2014-10-01
Method:X-RAY DIFFRACTION (1.3993 Å)
Cite:Structure and Substrate Specificity of a Eukaryotic Fucosidase from Fusarium graminearum.
J.Biol.Chem., 289, 2014
4PSP
  • Download 4psp
  • View 4psp
Molmil generated image of 4psp
CRYSTAL STRUCTURE OF GH29 FAMILY ALPHA-L-FUCOSIDASE FROM FUSARIUM GRAMINEARUM IN THE OPEN FORM
Descriptor:Alpha-fucosidase GH29, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Cao, H., Walton, J., Brumm, P., Phillips Jr., G.N.
Deposit date:2014-03-07
Release date:2014-03-19
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.561 Å)
Cite:Structure and Substrate Specificity of a Eukaryotic Fucosidase from Fusarium graminearum.
J.Biol.Chem., 289, 2014
4PSR
  • Download 4psr
  • View 4psr
Molmil generated image of 4psr
CRYSTAL STRUCTURE OF ALPHA-L-FUCOSIDASE FROM FUSARIUM GRAMINEARUM IN THE OPEN FORM IN COMPLEX WITH L-FUCOSE
Descriptor:Alpha-fucosidase GH29, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Cao, H., Walton, J., Brumm, P., Phillips Jr., G.N.
Deposit date:2014-03-07
Release date:2014-03-19
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Structure and Substrate Specificity of a Eukaryotic Fucosidase from Fusarium graminearum.
J.Biol.Chem., 289, 2014
6DRU
  • Download 6dru
  • View 6dru
Molmil generated image of 6dru
XYLOSIDASE FROM ASPERGILLUS NIGER
Descriptor:Glycosyl hydrolases family 31 family protein, N-ACETYL-D-GLUCOSAMINE, BETA-D-MANNOSE, ...
Authors:Cao, H., Xu, W., Betancourt, M., Walton, J.D., Brumm, P., Phillips Jr., G.N., Enzyme Discovery for Natural Product Biosynthesis (NatPro)
Deposit date:2018-06-13
Release date:2018-08-22
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of an alpha-xylosidase from Aspergillus niger in complex with xyloglucan fragment
To Be Published
4OO2
  • Download 4oo2
  • View 4oo2
Molmil generated image of 4oo2
STREPTOMYCES GLOBISPORUS C-1027 FAD DEPENDENT (S)-3-CHLORO-β-TYROSINE-S-SGCC2 C-5 HYDROXYLASE SGCC APO FORM
Descriptor:Chlorophenol-4-monooxygenase, CALCIUM ION, GLYCEROL
Authors:Cao, H., Xu, W., Bingman, C., Lohman, J.R., Yennamalli, R., Shen, B., Phillips Jr., G.N., Enzyme Discovery for Natural Product Biosynthesis (NatPro)
Deposit date:2014-01-29
Release date:2014-02-12
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Crystal Structures of SgcE6 and SgcC, the Two-Component Monooxygenase That Catalyzes Hydroxylation of a Carrier Protein-Tethered Substrate during the Biosynthesis of the Enediyne Antitumor Antibiotic C-1027 in Streptomyces globisporus.
Biochemistry, 55, 2016
4PYT
  • Download 4pyt
  • View 4pyt
Molmil generated image of 4pyt
CRYSTAL STRUCTURE OF A MURB FAMILY EP-UDP-N-ACETYLGLUCOSAMINE REDUCTASE
Descriptor:UDP-N-acetylenolpyruvoylglucosamine reductase, FLAVIN-ADENINE DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Cao, H., Franz, L., Sen, S., Bingman, C., Auldridge, M., Steinmetz, E., Mead, D., Phillips Jr., G.N.
Deposit date:2014-03-27
Release date:2014-05-21
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.853 Å)
Cite:LucY: A Versatile New Fluorescent Reporter Protein.
Plos One, 10, 2015
5INJ
  • Download 5inj
  • View 5inj
Molmil generated image of 5inj
CRYSTAL STRUCTURE OF PRENYLTRANSFERASE PRIB TERNARY COMPLEX WITH L-TRYPTOPHAN AND DIMETHYLALLYL THIOLODIPHOSPHATE (DMSPP)
Descriptor:Prenyltransferase, TRYPTOPHAN, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Cao, H., Elshahawi, S., Benach, J., Wasserman, S.R., Morisco, L.L., Koss, J.W., Thorson, J.S., Phillips, G.N., Enzyme Discovery for Natural Product Biosynthesis (NatPro)
Deposit date:2016-03-07
Release date:2016-05-11
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure and specificity of a permissive bacterial C-prenyltransferase.
Nat. Chem. Biol., 13, 2017
5JXM
  • Download 5jxm
  • View 5jxm
Molmil generated image of 5jxm
CRYSTAL STRUCTURE OF PRENYLTRANSFERASE PRIB APO FORM
Descriptor:PriB, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION
Authors:Cao, H., Elshahawi, S., Benach, J., Wasserman, S.R., Morisco, L.L., Koss, J.W., Thorson, J.S., Phillips Jr., G.N., Enzyme Discovery for Natural Product Biosynthesis (NatPro)
Deposit date:2016-05-13
Release date:2016-06-08
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Structure and specificity of a permissive bacterial C-prenyltransferase.
Nat. Chem. Biol., 13, 2017
5K9M
  • Download 5k9m
  • View 5k9m
Molmil generated image of 5k9m
CRYSTAL STRUCTURE OF PRIB BINARY COMPLEX WITH PRODUCT DIPHOSPHATE
Descriptor:PriB Prenyltransferase, PYROPHOSPHATE 2-, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Authors:Cao, H., Elshahawi, S., Benach, J., Wasserman, S.R., Morisco, L.L., Koss, J.W., Thorson, J.S., Phillips, G.N., Enzyme Discovery for Natural Product Biosynthesis (NatPro)
Deposit date:2016-06-01
Release date:2016-06-15
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure and specificity of a permissive bacterial C-prenyltransferase.
Nat. Chem. Biol., 13, 2017
2I0A
  • Download 2i0a
  • View 2i0a
Molmil generated image of 2i0a
CRYSTAL STRUCTURE OF KB-19 COMPLEXED WITH WILD TYPE HIV-1 PROTEASE
Descriptor:Protease, PHOSPHATE ION, (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, ...
Authors:Nalam, M.N.L., Schiffer, C.A., Ali, A., Reddy, K.K., Cao, H., Anjum, S.G., Rana, T.M.
Deposit date:2006-08-10
Release date:2006-12-19
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands.
J.Med.Chem., 49, 2006
2I0D
  • Download 2i0d
  • View 2i0d
Molmil generated image of 2i0d
CRYSTAL STRUCTURE OF AD-81 COMPLEXED WITH WILD TYPE HIV-1 PROTEASE
Descriptor:Protease, PHOSPHATE ION, (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, ...
Authors:Nalam, M.N.L., Schiffer, C.A., Ali, A., Reddy, K.K., Cao, H., Anjum, S.G., Rana, T.M.
Deposit date:2006-08-10
Release date:2006-12-19
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands.
J.Med.Chem., 49, 2006
3ETR
  • Download 3etr
  • View 3etr
Molmil generated image of 3etr
CRYSTAL STRUCTURE OF XANTHINE OXIDASE IN COMPLEX WITH LUMAZINE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Pauff, J.M., Cao, H., Hille, R.
Deposit date:2008-10-08
Release date:2009-01-27
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Substrate Orientation and Catalysis at the Molybdenum Site in Xanthine Oxidase: CRYSTAL STRUCTURES IN COMPLEX WITH XANTHINE AND LUMAZINE.
J.Biol.Chem., 284, 2009
3EUB
  • Download 3eub
  • View 3eub
Molmil generated image of 3eub
CRYSTAL STRUCTURE OF DESULFO-XANTHINE OXIDASE WITH XANTHINE
Descriptor:Xanthine dehydrogenase/oxidase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Pauff, J.M., Cao, H., Hille, R.
Deposit date:2008-10-09
Release date:2009-01-27
Last modified:2014-09-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Substrate Orientation and Catalysis at the Molybdenum Site in Xanthine Oxidase: CRYSTAL STRUCTURES IN COMPLEX WITH XANTHINE AND LUMAZINE.
J.Biol.Chem., 284, 2009
4Q1W
  • Download 4q1w
  • View 4q1w
Molmil generated image of 4q1w
MUTATIONS OUTSIDE THE ACTIVE SITE OF HIV-1 PROTEASE ALTER ENZYME STRUCTURE AND DYNAMIC ENSEMBLE OF THE ACTIVE SITE TO CONFER DRUG RESISTANCE
Descriptor:ASPARTYL PROTEASE, PHOSPHATE ION, (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ...
Authors:Ragland, D.A., Nalam, M.N.L., Cao, H., Nalivaika, E.A., Cai, Y., Kurt-Yilmaz, N., Schiffer, C.A.
Deposit date:2014-04-04
Release date:2015-02-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014