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6NH6
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STRUCTURE OF THE HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(3-(3-(DIMETHYLAMINO)PROPYL)-2,6-DIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.189 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NH7
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(3-(3-(DIMETHYLAMINO)PROPYL)-2,5,6-TRIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NH8
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(5-(3-(DIMETHYLAMINO)PROPYL)-2,3,4-TRIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NHB
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STRUCTURE OF HUMAN NEURONAL NITRIC OXIDE SYNTHASE R354A/G357D MUTANT HEME DOMAIN IN COMPLEX WITH 6-(5-(2-((2S,4R)-4-ETHOXY-1-METHYLPYRROLIDIN-2-YL)ETHYL)-2,3-DIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NHC
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STRUCTURE OF HUMAN NEURONAL NITRIC OXIDE SYNTHASE R354A/G357D MUTANT HEME DOMAIN IN COMPLEX WITH (S)-6-(2,3-DIFLUORO-5-(2-(1-METHYLAZETIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NHD
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH (S)-6-(2,3-DIFLUORO-5-(2-(1-METHYLAZETIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NHE
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STRUCTURE OF RAT NEURONAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(5-(2-((2S,4R)-4-ETHOXY-1-METHYLPYRROLIDIN-2-YL)ETHYL)-2,3-DIFLUOROPHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NHF
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STRUCTURE OF HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH (S)-6-(2,3-DIFLUORO-5-(2-(1-METHYLAZETIDIN-2-YL)ETHYL)PHENETHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Endothelial nitric oxide synthase splice variant eNOS13A, PROTOPORPHYRIN IX CONTAINING FE, 5,6,7,8-TETRAHYDROBIOPTERIN, ...
Authors:Chreifi, G., Li, H., Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 2019
6NHI
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CRYSTAL STRUCTURE OF HISTIDINE--TRNA LIGASE FROM ELIZABETHKINGIA SP. CCUG 26117
Descriptor:Histidine--tRNA ligase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2018-12-21
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of Histidine--tRNA ligase from Elizabethkingia sp. CCUG 26117
TO BE PUBLISHED
6QBJ
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STRUCTURE DETERMINATION OF TRANSMEMBRANE- C-TERMINAL FRAGMENT OF UL49.5 PROTEIN FROM BOVINE HERPESVIRUS 1 BY NMR SPECTROSCOPY AND MOLECULAR DYNAMICS
Descriptor:Envelope glycoprotein N
Authors:Karska, N., Rodziewicz-Motowidlo, S.
Deposit date:2018-12-21
Release date:2019-02-27
Last modified:2019-03-06
Method:SOLUTION NMR
Cite:Structure determination of UL49.5 transmembrane protein from bovine herpesvirus 1 by NMR spectroscopy and molecular dynamics.
Biochim Biophys Acta Biomembr, 1861, 2019
6QBS
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THE ALKYNE MOIETY AS A LATENT ELECTROPHILE IN IRREVERSIBLE COVALENT SMALL MOLECULE INHIBITORS OF CATHEPSIN K
Descriptor:Cathepsin K, (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide, CALCIUM ION, ...
Authors:Mons, E., Jansen, I.D.C., Loboda, J., van Doodewaerd, B.R., Verdoes, M., van Boeckel, C.A.A., van Veelen, P.A., Turk, B., Turk, D., Hermans, J., Ovaa, H.
Deposit date:2018-12-21
Release date:2019-02-06
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K.
J. Am. Chem. Soc., 141, 2019
6NFG
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CYCLIC GMP-AMP SYNTHASE IN COMPLEX WITH COMPOUND 16 INHIBITOR: 7-HYDROXY-N-METHYL-5-PHENYLPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE
Descriptor:CYCLIC GMP-AMP SYNTHASE, ZINC ION, 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Hall, J.
Deposit date:2018-12-20
Release date:2019-01-23
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Discovery of a high affinity inhibitor of cGAS
to be published
6NFH
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BTK IN COMPLEX WITH INHIBITOR 8-(2,3-DIHYDRO-1H-INDEN-5-YL)-2-({4-[(2S)-3-(DIMETHYLAMINO)-2-HYDROXYPROPOXY]PHENYL}AMINO)-5,8-DIHYDROPTERIDINE-6,7-DIONE
Descriptor:Tyrosine-protein kinase BTK, 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione, 1,2-ETHANEDIOL
Authors:Mirzadegan, T., Damm-Ganamet, K.L.
Deposit date:2018-12-20
Release date:2019-03-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J Chem Inf Model, 2019
6NFI
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BTK IN COMPLEX WITH INHIBITOR N-(3-{[(2,6-DIMETHYLPHENYL)METHYL]AMINO}-7-METHOXYINDENO[1,2-C]PYRAZOL-6-YL)METHANESULFONAMIDE
Descriptor:Tyrosine-protein kinase BTK, N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide, SULFATE ION
Authors:Damm-Ganamet, K.L., Mirzadegan, T.
Deposit date:2018-12-20
Release date:2019-03-13
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
J Chem Inf Model, 2019
6NFO
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CYCLIC GMP-AMP SYNTHASE IN COMPLEX WITH COMPOUND 20 INHIBITOR: 7-HYDROXY-N-[(2S)-1-HYDROXYPROPAN-2-YL]-5-PHENYLPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXAMIDE
Descriptor:CYCLIC GMP-AMP SYNTHASE, ZINC ION, 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
Authors:Hall, J.
Deposit date:2018-12-20
Release date:2019-01-23
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Discovery of a high affinity inhibitor of cGAS
to be published
6NFP
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1.7 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF ARGINASE FROM BACILLUS SUBTILIS SUBSP. SUBTILIS STR. 168
Descriptor:Arginase, CHLORIDE ION, SODIUM ION, ...
Authors:Minasov, G., Wawrzak, Z., Evdokimova, E., Grimshaw, S., Kwon, K., Savchenko, A., Satchell, K.J.F., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2018-12-20
Release date:2019-01-02
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:1.7 Angstrom Resolution Crystal Structure of Arginase from Bacillus subtilis subsp. subtilis str. 168
To Be Published
6NFT
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STRUCTURE OF USP5 ZINC-FINGER UBIQUITIN BINDING DOMAIN CO-CRYSTALLIZED WITH (4-OXOQUINAZOLIN-3(4H)-YL)ACETIC ACID
Descriptor:Ubiquitin carboxyl-terminal hydrolase 5, ZINC ION, (4-oxoquinazolin-3(4H)-yl)acetic acid, ...
Authors:Harding, R.J., Mann, M.K., Tempel, W., Bountra, C., Arrowmsmith, C.M., Edwards, A.M., Schapira, M., Structural Genomics Consortium (SGC)
Deposit date:2018-12-20
Release date:2019-01-02
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with (4-oxoquinazolin-3(4H)-yl)acetic acid
To Be Published
6QB0
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5675
Descriptor:LEU-GLY-GLN-GLN-GLN-ALA-PHE-PRO-PRO-GLN-GLN-PRO-TYR
Authors:Calvanese, L., D'Auria, G., Falcigno, F.
Deposit date:2018-12-20
Release date:2019-02-27
Method:SOLUTION NMR
Cite:Structural insights on P31-43, a gliadin peptide able to promote an innate but not an adaptive response in celiac disease
J.Pept.Sci., 2019
6QB1
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5676
Descriptor:LEU-GLY-GLN-GLN-GLN-PRO-ALA-PRO-PRO-GLN-GLN-PRO-TYR
Authors:Calvanese, L., D'Auria, G., Falcigno, F.
Deposit date:2018-12-20
Release date:2019-02-27
Method:SOLUTION NMR
Cite:Structural insights on P31-43, a gliadin peptide able to promote an innate but not an adaptive response in celiac disease
J.Pept.Sci., 2019
6QB5
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CRYSTAL STRUCTURE OF THE N-TERMINAL REGION OF HUMAN COHESIN SUBUNIT STAG1
Descriptor:Cohesin subunit SA-1, SODIUM ION
Authors:Newman, J.A., Katis, V.L., von Delft, F., Arrowsmith, C.H., Edwards, A., Bountra, C., Gileadi, O.
Deposit date:2018-12-20
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Crystal structure of the N-terminal region of human cohesin subunit STAG1
To Be Published
6QB7
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STRUCTURE OF THE H1 DOMAIN OF HUMAN KCTD16
Descriptor:BTB/POZ domain-containing protein KCTD16, PHOSPHATE ION
Authors:Pinkas, D.M., Bufton, J.C., Williams, E.P., Strain-Damerell, C., Kupinska, K., Burgess-Brown, N.A., von Delft, F., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Bullock, A.N., Structural Genomics Consortium (SGC)
Deposit date:2018-12-20
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structure of the H1 domain of human KCTD16
To be published
6IZ9
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CRYSTAL STRUCTURE OF THE APO FORM OF A BETA-TRANSAMINASE FROM MESORHIZOBIUM SP. STRAIN LUK
Descriptor:Beta-transaminase
Authors:Park, H.H., Kwon, S.
Deposit date:2018-12-19
Release date:2019-03-20
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Crystal structure of the apo form of a beta-transaminase from Mesorhizobium sp. strain LUK.
Protein Sci., 2019
6IZH
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CRYSTAL STRUCTURE OF DEAMINASE AMNE FROM PSEUDOMONAS SP. AP-3
Descriptor:2-aminomuconate deaminase, MAGNESIUM ION
Authors:Chen, Y.J., Chen, Y.P., Su, D.
Deposit date:2018-12-19
Release date:2019-01-02
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.754 Å)
Cite:Structure of deaminase at 1.75 Angstroms resolution
To Be Published
6IZL
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CRYO-EM STRUCTURE OF MUD CRAB TOMBUS-LIKE VIRUS AT 3.3 ANGSTROMS RESOLUTION
Descriptor:mud crab tombus-like virus
Authors:Zhang, Q., Gao, Y.
Deposit date:2018-12-19
Release date:2019-01-16
Last modified:2019-02-06
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Cryo-EM structures of novel viruses from mud crabScylla Paramamosainwith multiple infections
J. Virol., 2019
6NF8
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STRUCTURE OF HUMAN MITOCHONDRIAL TRANSLATION INITIATION FACTOR 3 BOUND TO THE SMALL RIBOSOMAL SUBUNIT -CLASS I
Descriptor:28S ribosomal RNA, mitochondria, 28S ribosomal protein S24, ...
Authors:Sharma, M., Koripella, R., Agrawal, R.
Deposit date:2018-12-19
Release date:2019-02-27
Method:ELECTRON MICROSCOPY (3.48 Å)
Cite:Structure of Human Mitochondrial Translation Initiation Factor 3 Bound to the Small Ribosomal Subunit.
iScience, 12, 2019