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5UI9
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CRYSTAL STRUCTURE OF AN OXIDOREDUCTASE FROM AGROBACTERIUM RADIOBACTER IN COMPLEX WITH NAD+, 2 -HYDROXY-2-HYDROXYMETHYL PROPANOIC ACID AND MAGNESIUM
Descriptor:Oxidoreductase protein, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, (2S)-2,3-dihydroxy-2-methylpropanoic acid, ...
Authors:Cook, W.J., Fedorov, A.A., Fedorov, E.V., Huang, H., Bonanno, J.B., Gerlt, J.A., Almo, S.C.
Deposit date:2017-01-13
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic acid and Magnesium
To be published
5UIA
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CRYSTAL STRUCTURE OF AN OXIDOREDUCTASE FROM AGROBACTERIUM RADIOBACTER IN COMPLEX WITH NAD+, R-2,3-DIHYDROXYISOVALERATE AND MAGNESIUM
Descriptor:Oxidoreductase protein, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, (2S)-2,3-dihydroxy-3-methylbutanoic acid, ...
Authors:Cook, W.J., Fedorov, A.A., Fedorov, E.V., Huang, H., Bonanno, J.B., Gerlt, J.A., Almo, S.C.
Deposit date:2017-01-13
Release date:2017-02-01
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, R-2,3-dihydroxyisovalerate and Magnesium
To be published
5UIB
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CRYSTAL STRUCTURE OF AN OXIDOREDUCTASE FROM AGROBACTERIUM RADIOBACTER IN COMPLEX WITH NAD+, L-TARTARIC ACID AND MAGNESIUM
Descriptor:Oxidoreductase protein, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, L(+)-TARTARIC ACID, ...
Authors:Cook, W.J., Fedorov, A.A., Fedorov, E.V., Huang, H., Bonanno, J.B., Gerlt, J.A., Almo, S.C.
Deposit date:2017-01-13
Release date:2017-01-25
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, L-tartaric acid and Magnesium
To be published
5VEI
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CRYSTAL STRUCTURE OF THE SH3 DOMAIN OF HUMAN SORBIN AND SH3 DOMAIN-CONTAINING PROTEIN 2
Descriptor:Sorbin and SH3 domain-containing protein 2, UNKNOWN ATOM OR ION
Authors:Liu, Y., Tempel, W., Huang, H., Gu, J., Liu, K., Sidhu, S.S., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Min, J., Structural Genomics Consortium (SGC)
Deposit date:2017-04-04
Release date:2017-08-02
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Crystal structure of the SH3 domain of human sorbin and SH3 domain-containing protein 2
To be Published
5VR7
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ABA-MIMICKING LIGAND AMF1ALPHA IN COMPLEX WITH ABA RECEPTOR PYL2 AND PP2C HAB1
Descriptor:Abscisic acid receptor PYL2, Protein phosphatase 2C 16, 1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, ...
Authors:Cao, M.-J., Zhang, Y.-L., Liu, X., Huang, H., Zhou, X.E., Wang, W.-L., Zeng, A., Zhao, C.-Z., Si, T., Du, J.-M., Wu, W.-W., Wang, F.-X., Xu, H.E., Zhu, J.-K.
Deposit date:2017-05-10
Release date:2017-11-15
Method:X-RAY DIFFRACTION (2.612 Å)
Cite:Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
5VRO
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ABA-MIMICKING LIGAND AMF1BETA IN COMPLEX WITH ABA RECEPTOR PYL2 AND PP2C HAB1
Descriptor:Abscisic acid receptor PYL2, Protein phosphatase 2C 16, 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, ...
Authors:Cao, M.-J., Zhang, Y.-L., Liu, X., Huang, H., Zhou, X.E., Wang, W.-L., Zeng, A., Zhao, C.-Z., Si, T., Du, J.-M., Wu, W.-W., Wang, F.-X., Xu, H.X., Zhu, J.-K.
Deposit date:2017-05-11
Release date:2017-11-15
Method:X-RAY DIFFRACTION (2.257 Å)
Cite:Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
5VS5
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ABA-MIMICKING LIGAND AMF2ALPHA IN COMPLEX WITH ABA RECEPTOR PYL2 AND PP2C HAB1
Descriptor:Abscisic acid receptor PYL2, Protein phosphatase 2C 16, 1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, ...
Authors:Cao, M.-J., Zhang, Y.-L., Liu, X., Huang, H., Zhou, X.E., Wang, W.-W., Zeng, A., Zhao, C.-Z., Si, T., Du, J.-M., Wu, W.-W., Wang, F.-X., Xu, H.E., Zhu, J.-K.
Deposit date:2017-05-11
Release date:2017-11-15
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
5VSQ
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ABA-MIMICKING LIGAND AMF2BETA IN COMPLEX WITH ABA RECEPTOR PYL2 AND PP2C HAB1
Descriptor:Abscisic acid receptor PYL2, Protein phosphatase 2C 16, 1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, ...
Authors:Cao, M.-J., Zhang, Y.-L., Liu, X., Huang, H., Zhou, X.E., Wang, W.-L., Zeng, A., Zhao, C.-Z., Si, T., Du, J.-M., Wu, W.-W., Wang, F.-X., Xu, H.X., Zhu, J.-K.
Deposit date:2017-05-12
Release date:2017-11-15
Method:X-RAY DIFFRACTION (2.618 Å)
Cite:Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
5VSR
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ABA-MIMICKING LIGAND AMF4 IN COMPLEX WITH ABA RECEPTOR PYL2 AND PP2C HAB1
Descriptor:Abscisic acid receptor PYL2, Protein phosphatase 2C 16, N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide, ...
Authors:Cao, M.-J., Zhang, Y.-L., Liu, X., Huang, H., Zhou, X.E., Wang, W.-L., Zeng, A., Zhao, C.-Z., Si, T., Du, J.-M., Wu, W.-W., Wang, F.-X., Xu, H.X., Zhu, J.-K.
Deposit date:2017-05-12
Release date:2017-11-15
Method:X-RAY DIFFRACTION (2.618 Å)
Cite:Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
5VT7
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ABA-MIMICKING LIGAND AMC1BETA IN COMPLEX WITH ABA RECEPTOR PYL2 AND PP2C HAB1
Descriptor:Abscisic acid receptor PYL2, Protein phosphatase 2C 16, 1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide, ...
Authors:Cao, M.-J., Zhang, Y.-L., Liu, X., Huang, H., Zhou, X.E., Wang, W.-L., Zeng, A., Zhao, C.-Z., Si, T., Du, J.-M., Wu, W.-W., Wang, F.-X., Xu, H.X., Zhu, J.-K.
Deposit date:2017-05-15
Release date:2017-11-15
Method:X-RAY DIFFRACTION (2.624 Å)
Cite:Combining chemical and genetic approaches to increase drought resistance in plants.
Nat Commun, 8, 2017
6B1U
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STRUCTURE OF FULL-LENGTH HUMAN AMPK (A2B1G1) IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR SC4
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Ngoei, K.R.W., Langendorf, C.G., Ling, N.X.Y., Hoque, A., Johnson, S., Camerino, M.C., Walker, S.R., Bozikis, Y.E., Dite, T.A., Ovens, A.J., Smiles, W.J., Jacobs, R., Huang, H., Parker, M.W., Scott, J.W., Rider, M.H., Kemp, B.E., Foitzik, R.C., Baell, J.B., Oakhill, J.S.
Deposit date:2017-09-19
Release date:2018-04-25
Last modified:2018-07-04
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK alpha 2 beta 2 gamma 1 by the Glucose Importagog SC4.
Cell Chem Biol, 25, 2018
6B2E
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STRUCTURE OF FULL LENGTH HUMAN AMPK (A2B2G1) IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR SC4.
Descriptor:5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Ngoei, K.R.W., Langendorf, C.G., Ling, N.X.Y., Hoque, A., Johnson, S., Camerino, M.C., Walker, S.R., Bozikis, Y.E., Dite, T.A., Ovens, A.J., Smiles, W.J., Jacobs, R., Huang, H., Parker, M.W., Scott, J.W., Rider, M.H., Kemp, B.E., Foitzik, R.C., Baell, J.B., Oakhill, J.S.
Deposit date:2017-09-19
Release date:2018-04-25
Last modified:2018-07-04
Method:X-RAY DIFFRACTION (3.8 Å)
Cite:Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK alpha 2 beta 2 gamma 1 by the Glucose Importagog SC4.
Cell Chem Biol, 25, 2018
6EDF
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FRAGMENT OF A TYROSINE-PROTEIN KINASE
Descriptor:FYN, GLYCEROL, UNKNOWN ATOM OR ION
Authors:Tempel, W., Huang, H., Sochirca, I., Liu, K., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Sidhu, S.S., Min, J., Structural Genomics Consortium (SGC)
Deposit date:2018-08-09
Release date:2018-08-29
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Fragment of a tyrosine-protein kinase
To be Published
6J4O
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STRUCTURAL BASIS OF TUBULIN DETYROSINATION BY VASOHIBINS-SVBP ENZYME COMPLEX AND FUNCTIONAL IMPLICATIONS
Descriptor:Tubulinyl-Tyr carboxypeptidase 2, Small vasohibin-binding protein, GLYCEROL, ...
Authors:Wang, N., Huang, H.
Deposit date:2019-01-10
Release date:2019-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis of tubulin detyrosination by vasohibins-SVBP enzyme complex and functional implications
To Be Published
4HGL
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CRYSTAL STRUCTURE OF CK1G3 WITH COMPOUND 1
Descriptor:Casein kinase I isoform gamma-3, 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, SULFATE ION
Authors:Huang, X.
Deposit date:2012-10-08
Release date:2012-11-21
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
4HGT
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CRYSTAL STRUCTURE OF CK1D WITH COMPOUND 13
Descriptor:Casein kinase I isoform delta, 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
Authors:Huang, X.
Deposit date:2012-10-08
Release date:2012-11-21
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
4N3R
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CO-CRYSTAL STRUCTURE OF TANKYRASE 1 WITH COMPOUND 2 (5-(2-AMINOQUINAZOLIN-6-YL)-N-(4,4-DIMETHYL-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-7-YL)-2-FLUOROBENZAMIDE)
Descriptor:Tankyrase-1, ZINC ION, 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
Authors:Huang, X.
Deposit date:2013-10-07
Release date:2013-12-11
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
4N4T
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CO-CRYSTAL STRUCTURE OF TANKYRASE 1 WITH COMPOUND 3 [(4S)-3-{4-[6-AMINO-5-(PYRIMIDIN-2-YL)PYRIDIN-3-YL]PHENYL}-5,5-DIMETHYL-4-PHENYL-1,3-OXAZOLIDIN-2-ONE]
Descriptor:Tankyrase-1, ZINC ION, (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
Authors:Huang, X.
Deposit date:2013-10-08
Release date:2013-12-11
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.315 Å)
Cite:Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
4N4V
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CO-CRYSTAL STRUCTURE OF TANKYRASE 1 WITH COMPOUND 4 [(4S)-3-{TRANS-4-[6-AMINO-5-(PYRIMIDIN-2-YL)PYRIDIN-3-YL]CYCLOHEXYL}-5,5-DIMETHYL-4-PHENYL-1,3-OXAZOLIDIN-2-ONE]
Descriptor:Tankyrase-1, ZINC ION, (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
Authors:Huang, X.
Deposit date:2013-10-08
Release date:2013-12-11
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
3UFO
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3S,4S)-4-((5-(3-FLUOROPHENYL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.169 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFP
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-((5-(3-FLUOROPHENYL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFQ
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3S,4S)-4-(((E)-5-(3-FLUOROPHENYL)PENT-4-EN-1-YL)OXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.058 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFR
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(((E)-5-(3-FLUOROPHENYL)PENT-4-EN-1-YL)OXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.097 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFS
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-((5-(3-CHLORO-5-FLUOROPHENYL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.971 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFT
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(4-(3-CHLORO-5-FLUOROPHENOXY)BUTOXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.078 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012