5TTV
 
 | | Jak3 with covalent inhibitor 6 | | Descriptor: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-11-04 | | Release date: | 2017-02-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
J. Med. Chem., 60, 2017
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6KYQ
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6KYR
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9B3N
 | | Human Notch-1 EGFs 20-24 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Neurogenic locus notch homolog protein 1, ... | | Authors: | Johnson, S, Suckling, R, Handford, P.A, Lea, S.M. | | Deposit date: | 2024-03-19 | | Release date: | 2024-10-16 | | Last modified: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural and functional studies of the EGF20-27 region reveal new features of the human Notch receptor important for optimal activation.
Structure, 32, 2024
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9B3G
 | | Human Notch-1 EGFs 21-23 | | Descriptor: | BARIUM ION, Neurogenic locus notch homolog protein 1 | | Authors: | Johnson, S, Sheppard, D, Handford, P.A, Lea, S.M. | | Deposit date: | 2024-03-19 | | Release date: | 2024-10-16 | | Last modified: | 2024-12-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural and functional studies of the EGF20-27 region reveal new features of the human Notch receptor important for optimal activation.
Structure, 32, 2024
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3HW4
 | | Crystal structure of avian influenza A virus in complex with TMP | | Descriptor: | MAGNESIUM ION, Polymerase acidic protein, THYMIDINE-5'-PHOSPHATE | | Authors: | Zhao, C, Lou, Z, Guo, Y, Ma, M, Chen, Y, Rao, Z. | | Deposit date: | 2009-06-17 | | Release date: | 2009-11-10 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nucleoside monophosphate complex structures of the endonuclease domain from the influenza virus polymerase PA subunit reveal the substrate binding site inside the catalytic center
J.Virol., 83, 2009
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3HW6
 | | Crystal structure of avian influenza virus PA_N in complex with Mn | | Descriptor: | MANGANESE (II) ION, Polymerase acidic protein | | Authors: | Zhao, C, Lou, Z, Guo, Y, Ma, M, Chen, Y, Rao, Z. | | Deposit date: | 2009-06-17 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Nucleoside monophosphate complex structures of the endonuclease domain from the influenza virus polymerase PA subunit reveal the substrate binding site inside the catalytic center
J.Virol., 83, 2009
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3HW3
 | | The crystal structure of avian influenza virus PA_N in complex with UMP | | Descriptor: | MAGNESIUM ION, Polymerase acidic protein, URIDINE-5'-MONOPHOSPHATE | | Authors: | Zhao, C, Lou, Z, Guo, Y, Ma, M, Chen, Y, Rao, Z. | | Deposit date: | 2009-06-17 | | Release date: | 2009-10-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nucleoside monophosphate complex structures of the endonuclease domain from the influenza virus polymerase PA subunit reveal the substrate binding site inside the catalytic center
J.Virol., 83, 2009
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3I7G
 | | MMP-13 in complex with a non zinc-chelating inhibitor | | Descriptor: | 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide, CALCIUM ION, Collagenase 3, ... | | Authors: | Farrow, N.A. | | Deposit date: | 2009-07-08 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3I7I
 | | MMP-13 in complex with a non zinc-chelating inhibitor | | Descriptor: | CALCIUM ION, Collagenase 3, N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide, ... | | Authors: | Farrow, N.A, Margarit, S.M. | | Deposit date: | 2009-07-08 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.208 Å) | | Cite: | Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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7NFC
 | | Cryo-EM structure of NHEJ super-complex (dimer) | | Descriptor: | DNA (27-MER), DNA (28-MER), DNA ligase 4, ... | | Authors: | Chaplin, A.K, Hardwick, S.W, Kefala Stavridi, A, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2021-02-05 | | Release date: | 2021-08-18 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.14 Å) | | Cite: | Cryo-EM of NHEJ supercomplexes provides insights into DNA repair.
Mol.Cell, 81, 2021
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7NFE
 | | Cryo-EM structure of NHEJ super-complex (monomer) | | Descriptor: | DNA (5'-D(P*AP*AP*TP*AP*AP*AP*CP*TP*AP*AP*AP*AP*AP*CP*TP*AP*TP*TP*AP*TP*TP*AP*TP*G)-3'), DNA (5'-D(P*TP*AP*AP*TP*AP*AP*TP*AP*GP*TP*TP*TP*TP*TP*AP*GP*TP*TP*TP*AP*TP*TP*AP*G)-3'), DNA ligase 4, ... | | Authors: | Chaplin, A.K, Hardwick, S.W, Kefala Stavridi, A, Chirgadze, D.Y, Blundell, T.L. | | Deposit date: | 2021-02-06 | | Release date: | 2021-08-18 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.29 Å) | | Cite: | Cryo-EM of NHEJ supercomplexes provides insights into DNA repair.
Mol.Cell, 81, 2021
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5TOZ
 | | JAK3 with covalent inhibitor PF-06651600 | | Descriptor: | 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2016-10-19 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
ACS Chem. Biol., 11, 2016
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7TJP
 | | HIV-1 gp120 complex with CJF-II-195 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein 120, IMIDAZOLE, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-01-16 | | Release date: | 2023-01-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines
Acs Medicinal Chemistry Letters, 14, 2023
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7TJO
 | | HIV-1 gp120 complex with CJF-II-197-S | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein 120, IMIDAZOLE, ... | | Authors: | Gong, Z, Hendrickson, W.A. | | Deposit date: | 2022-01-16 | | Release date: | 2023-01-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Structural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines
ACS Medicinal Chemistry Letters, 14, 2023
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4K60
 | | Crystal Structure of Human Chymase in Complex with Fragment 6-bromo-1,3-dihydro-2H-indol-2-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-bromo-1,3-dihydro-2H-indol-2-one, Chymase, ... | | Authors: | Collins, B.K, Padyana, A.K. | | Deposit date: | 2013-04-15 | | Release date: | 2013-05-29 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
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4K5Z
 | | Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-2,3-dihydro-1H-isoindol-1-one, Chymase, ... | | Authors: | Collins, B.K, Padyana, A.K. | | Deposit date: | 2013-04-15 | | Release date: | 2013-05-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
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4K69
 | | Crystal Structure of Human Chymase in Complex with Fragment Linked Benzimidazolone Inhibitor: (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid | | Descriptor: | (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Chymase, ... | | Authors: | Collins, B.K, Padyana, A.K. | | Deposit date: | 2013-04-15 | | Release date: | 2013-05-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
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6DB3
 | | 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 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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6DUD
 | | JAK3 with cyanamide CP12 | | Descriptor: | N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-06-20 | | Release date: | 2018-11-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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6DB4
 | | JAK3 with Cyanamide CP34 | | Descriptor: | N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-02 | | Release date: | 2018-11-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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4K2Y
 | | Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-1,3-dihydro-2H-indol-2-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-1,3-dihydro-2H-indol-2-one, Chymase, ... | | Authors: | Collins, B.K, Padyana, A.K. | | Deposit date: | 2013-04-09 | | Release date: | 2013-05-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of Potent, Selective Chymase Inhibitors via Fragment Linking Strategies.
J.Med.Chem., 56, 2013
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6DA4
 | | JAK3 with Cyanamide CP10 | | Descriptor: | (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, Tyrosine-protein kinase JAK3 | | Authors: | Vajdos, F.F. | | Deposit date: | 2018-05-01 | | Release date: | 2018-11-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors.
J. Med. Chem., 61, 2018
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3NXC
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5BOY
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