Author results

6J5G
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COMPLEX STRUCTURE OF MAB 4.2-SCFV WITH TICK-BORNE ENCEPHALITIS VIRUS ENVELOPE PROTEIN
Descriptor:Envelope protein E, antibody heavy chain, antibody light chain
Authors:Yang, X., Qi, J., Peng, R., Dai, L., Gould, E.A., Tien, P., Gao, G.F.
Deposit date:2019-01-10
Release date:2019-02-06
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (3.291 Å)
Cite:Molecular basis of a protective/neutralizing monoclonal antibody targeting envelope proteins of both tick-borne encephalitis virus and louping ill virus.
J. Virol., 2019
6J5F
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COMPLEX STRUCTURE OF MAB 4.2-SCFV WITH TICK-BORNE ENCEPHALITIS VIRUS ENVELOPE PROTEIN DOMAIN III
Descriptor:Envelope protein, antibody heavy chain, antibody light chain
Authors:Yang, X., Qi, J., Peng, R., Dai, L., Gould, E.A., Tien, P., Gao, G.F.
Deposit date:2019-01-10
Release date:2019-02-06
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Molecular basis of a protective/neutralizing monoclonal antibody targeting envelope proteins of both tick-borne encephalitis virus and louping ill virus.
J. Virol., 2019
6J5D
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COMPLEX STRUCTURE OF MAB 4.2-SCFV WITH LOUPING ILL VIRUS ENVELOPE PROTEIN DOMAIN III
Descriptor:Envelope, antibody heavy chain, antibody light chain
Authors:Yang, X., Qi, J., Peng, R., Dai, L., Gould, E.A., Tien, P., Gao, G.F.
Deposit date:2019-01-10
Release date:2019-02-06
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular basis of a protective/neutralizing monoclonal antibody targeting envelope proteins of both tick-borne encephalitis virus and louping ill virus.
J. Virol., 2019
6J5C
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LOUPING ILL VIRUS ENVELOPE PROTEIN
Descriptor:Envelope protein E
Authors:Yang, X., Qi, J., Peng, R., Dai, L., Gould, E.A., Tien, P., Gao, G.F.
Deposit date:2019-01-10
Release date:2019-02-06
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Molecular basis of a protective/neutralizing monoclonal antibody targeting envelope proteins of both tick-borne encephalitis virus and louping ill virus.
J. Virol., 2019
6EO7
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X-RAY STRUCTURE OF THE COMPLEX BETWEEN HUMAN ALPHA-THROMBIN AND MODIFIED 15-MER DNA APTAMER CONTAINING 5-(3-(ACETAMIDE-N-YL)-1-PROPEN-1-YL)-2'-DEOXYURIDINE RESIDUE
Descriptor:GA68B2 - MODIFIED HUMAN THROMBIN BINDING APTAMER, Prothrombin, POTASSIUM ION, ...
Authors:Dolot, R.M., Nawrot, B., Yang, X.
Deposit date:2017-10-09
Release date:2017-10-18
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Crystal structures of thrombin in complex with chemically modified thrombin DNA aptamers reveal the origins of enhanced affinity.
Nucleic Acids Res., 46, 2018
6EO6
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X-RAY STRUCTURE OF THE COMPLEX BETWEEN HUMAN ALPHA-THROMBIN AND MODIFIED 15-MER DNA APTAMER CONTAINING 5-(3-(2-(1H-INDOL-3-YL)ACETAMIDE-N-YL)-1-PROPEN-1-YL)-2'-DEOXYURIDINE RESIDUE
Descriptor:GA63A - TBA MODIFIED APTAMER, Prothrombin, POTASSIUM ION, ...
Authors:Dolot, R.M., Nawrot, B., Yang, X.
Deposit date:2017-10-09
Release date:2017-10-25
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Crystal structures of thrombin in complex with chemically modified thrombin DNA aptamers reveal the origins of enhanced affinity.
Nucleic Acids Res., 46, 2018
6DUD
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JAK3 WITH CYANAMIDE CP12
Descriptor:Tyrosine-protein kinase JAK3, N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION
Authors:Vajdos, F.F.
Deposit date:2018-06-20
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
6DD7
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CRYSTAL STRUCTURE OF PLANT UVB PHOTORECEPTOR UVR8 FROM IN SITU SERIAL LAUE DIFFRACTION
Descriptor:Ultraviolet-B receptor UVR8
Authors:Ren, Z.
Deposit date:2018-05-09
Release date:2018-07-18
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal-on-crystal chips for in situ serial diffraction at room temperature.
Lab Chip, 18, 2018
6DD6
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CRYSTAL STRUCTURE OF BACTERIAL (6-4) PHOTOLYASE PHRB FROM IN SITU SERIAL LAUE DIFFRACTION
Descriptor:Photolyase PhrB, FLAVIN-ADENINE DINUCLEOTIDE, 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol, ...
Authors:Ren, Z.
Deposit date:2018-05-09
Release date:2018-07-18
Last modified:2018-08-08
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal-on-crystal chips for in situ serial diffraction at room temperature.
Lab Chip, 18, 2018
6DBN
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JAK1 WITH COMPOUND 23
Descriptor:Tyrosine-protein kinase JAK1, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBM
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TYK2 WITH COMPOUND 23
Descriptor:Non-receptor tyrosine-protein kinase TYK2, [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2.368 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DBK
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TYK2 WITH COMPOUND 8
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide
Authors:Vajdos, F.F.
Deposit date:2018-05-03
Release date:2018-08-29
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Dual Inhibition of TYK2 and JAK1 for the Treatment of Autoimmune Diseases: Discovery of (( S)-2,2-Difluorocyclopropyl)((1 R,5 S)-3-(2-((1-methyl-1 H-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PF-06700841).
J. Med. Chem., 61, 2018
6DB4
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JAK3 WITH CYANAMIDE CP34
Descriptor:Tyrosine-protein kinase JAK3, N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.662 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
6DB3
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JAK3 WITH CYANAMIDE CP23
Descriptor:Tyrosine-protein kinase JAK3, [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
Authors:Vajdos, F.F.
Deposit date:2018-05-02
Release date:2018-11-28
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
6DA4
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JAK3 WITH CYANAMIDE CP10
Descriptor:Tyrosine-protein kinase JAK3, (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine
Authors:Vajdos, F.F.
Deposit date:2018-05-01
Release date:2018-11-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 2018
6D1W
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HUMAN PKD2 F604P MUTANT
Descriptor:Polycystin-2, N-ACETYL-D-GLUCOSAMINE
Authors:Zheng, W., Yang, X., Bulkley, D., Chen, X.Z., Cao, E.
Deposit date:2018-04-12
Release date:2018-06-27
Method:ELECTRON MICROSCOPY (3.54 Å)
Cite:Hydrophobic pore gates regulate ion permeation in polycystic kidney disease 2 and 2L1 channels.
Nat Commun, 9, 2018
6BJ8
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TCR55 IN COMPLEX WITH PEP20/HLA-B35
Descriptor:HLA class I histocompatibility antigen, B-35 alpha chain, Beta-2-microglobulin, ...
Authors:Jude, K.M., Sibener, L.V., Yang, X., Garcia, K.C.
Deposit date:2017-11-05
Release date:2018-07-25
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding.
Cell, 174, 2018
6BJ3
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TCR55 IN COMPLEX WITH HIV(POL448-456)/HLA-B35
Descriptor:HLA class I histocompatibility antigen, B-35 alpha chain, Beta-2-microglobulin, ...
Authors:Jude, K.M., Sibener, L.V., Garcia, K.C.
Deposit date:2017-11-03
Release date:2018-07-25
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding.
Cell, 174, 2018
6BJ2
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TCR589 IN COMPLEX WITH HIV(POL448-456)/HLA-B35
Descriptor:TCR 589 alpha chain, TCR 589 beta chain, HLA class I histocompatibility antigen, ...
Authors:Jude, K.M., Sibener, L.V., Garcia, K.C.
Deposit date:2017-11-03
Release date:2018-07-25
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding.
Cell, 174, 2018
6BGA
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2B4 I-EK TCR-MHC COMPLEX WITH AFFINITY-ENHANCING VELCRO PEPTIDE
Descriptor:H-2 class II histocompatibility antigen, E-K alpha chain, 2B4 peptide,MHC I-Ek B chain, ...
Authors:Gee, M.H., Sibener, L.V., Birnbaum, M.E., Jude, K.M., Garcia, K.C.
Deposit date:2017-10-27
Release date:2018-07-18
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.307 Å)
Cite:Stress-testing the relationship between T cell receptor/peptide-MHC affinity and cross-reactivity using peptide velcro.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6BBV
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CRYSTAL STRUCTURE OF JAK2 IN COMPLEX WITH COMPOUND 25
Descriptor:Tyrosine-protein kinase JAK2, N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6BBU
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CRYSTAL STRUCTURE OF JAK1 IN COMPLEX WITH COMPOUND 25
Descriptor:Tyrosine-protein kinase JAK1, N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6AKI
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CALCIUM RELEASE-ACTIVATED CALCIUM CHANNEL PROTEIN 1, P288L MUTANT
Descriptor:Calcium release-activated calcium channel protein 1, CHLORIDE ION
Authors:Liu, X., Wu, G., Yang, X., Shen, Y.
Deposit date:2018-09-01
Release date:2019-03-20
Method:X-RAY DIFFRACTION (4.496 Å)
Cite:Calcium release-activated calcium channel protein 1, P288L mutant
To Be Published
6AJJ
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CRYSTAL STRUCTURE OF MYCOLIC ACID TRANSPORTER MMPL3 FROM MYCOBACTERIUM SMEGMATIS COMPLEXED WITH ICA38
Descriptor:Drug exporters of the RND superfamily-like protein,Endolysin, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside, ...
Authors:Zhang, B., Li, J., Yang, X.L., Wu, L.J., Yang, H.T., Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (2.794 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019
6AJI
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CRYSTAL STRUCTURE OF MYCOLIC ACID TRANSPORTER MMPL3 FROM MYCOBACTERIUM SMEGMATIS COMPLEXED WITH RIMONABANT
Descriptor:Drug exporters of the RND superfamily-like protein,Endolysin, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide, alpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside, ...
Authors:Zhang, B., Li, J., Yang, X.L., Wu, L.J., Yang, H.T., Rao, Z.H.
Deposit date:2018-08-27
Release date:2018-12-26
Last modified:2019-02-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Cell, 176, 2019