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1ELG
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BU of 1elg by Molmil
NATURE OF THE INACTIVATION OF ELASTASE BY N-PEPTIDYL-O-AROYL HYDROXYLAMINE AS A FUNCTION OF PH
Descriptor: (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE, CALCIUM ION, PORCINE PANCREATIC ELASTASE
Authors:Ding, X, Rasmussen, B, Demuth, H.-U, Ringe, D, Steinmetz, A.C.U.
Deposit date:1995-03-13
Release date:1995-07-10
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Nature of the inactivation of elastase by N-peptidyl-O-aroyl hydroxylamine as a function of pH.
Biochemistry, 34, 1995
1ELF
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BU of 1elf by Molmil
NATURE OF THE INACTIVATION OF ELASTASE BY N-PEPTIDYL-O-AROYL HYDROXYLAMINE AS A FUNCTION OF PH
Descriptor: (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE, CALCIUM ION, PORCINE PANCREATIC ELASTASE, ...
Authors:Ding, X, Rasmussen, B, Demuth, H.-U, Ringe, D, Steinmetz, A.C.U.
Deposit date:1995-03-13
Release date:1995-07-10
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Nature of the inactivation of elastase by N-peptidyl-O-aroyl hydroxylamine as a function of pH.
Biochemistry, 34, 1995
1ESA
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BU of 1esa by Molmil
DIRECT STRUCTURE OBSERVATION OF AN ACYL-ENZYME INTERMEDIATE IN THE HYDROLYSIS OF AN ESTER SUBSTRATE BY ELASTASE
Descriptor: CALCIUM ION, PORCINE PANCREATIC ELASTASE, SULFATE ION
Authors:Ding, X, Rasmussen, B, Petsko, G.A, Ringe, D.
Deposit date:1994-02-04
Release date:1994-04-30
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Direct structural observation of an acyl-enzyme intermediate in the hydrolysis of an ester substrate by elastase.
Biochemistry, 33, 1994
1ESB
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BU of 1esb by Molmil
DIRECT STRUCTURE OBSERVATION OF AN ACYL-ENZYME INTERMEDIATE IN THE HYDROLYSIS OF AN ESTER SUBSTRATE BY ELASTASE
Descriptor: CALCIUM ION, N-[(BENZYLOXY)CARBONYL]-L-ALANINE, PORCINE PANCREATIC ELASTASE, ...
Authors:Ding, X, Rasmussen, B, Petsko, G.A, Ringe, D.
Deposit date:1994-02-04
Release date:1994-04-30
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Direct structural observation of an acyl-enzyme intermediate in the hydrolysis of an ester substrate by elastase.
Biochemistry, 33, 1994
1ELA
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BU of 1ela by Molmil
Analogous inhibitors of elastase do not always bind analogously
Descriptor: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide, ACETIC ACID, CALCIUM ION, ...
Authors:Mattos, C, Rasmussen, B, Ding, X, Petsko, G.A, Ringe, D.
Deposit date:1993-12-07
Release date:1994-04-30
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Analogous inhibitors of elastase do not always bind analogously.
Nat.Struct.Biol., 1, 1994
8XAM
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BU of 8xam by Molmil
Co-crystal structure of compound 7 in complex with MAT2A
Descriptor: 2-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenoxy]-~{N}-[3-[7-chloranyl-4-(dimethylamino)-2-oxidanylidene-quinazolin-1-yl]phenyl]ethanamide, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2
Authors:Gao, F, Ding, X.
Deposit date:2023-12-04
Release date:2024-02-28
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Discovery of novel MAT2A inhibitors by an allosteric site-compatible fragment growing approach.
Bioorg.Med.Chem., 100, 2024
8WJY
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BU of 8wjy by Molmil
PKMYT1_Cocrystal_Cpd 4
Descriptor: DIMETHYL SULFOXIDE, GLYCEROL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ...
Authors:Wang, Y, Wang, C, Liu, T, Qi, H, Chen, S, Cai, X, Zhang, M, Aliper, A, Ren, F, Ding, X, Zhavoronkov, A.
Deposit date:2023-09-26
Release date:2023-11-22
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Discovery of Tetrahydropyrazolopyrazine Derivatives as Potent and Selective MYT1 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 67, 2024
7UD4
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BU of 7ud4 by Molmil
Cryo-EM structure of AAV-PHP.eB
Descriptor: Capsid protein VP1
Authors:Jang, S, Shen, H.K, Ding, X, Miles, T.F, Gradinaru, V.
Deposit date:2022-03-18
Release date:2022-09-21
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (2.24 Å)
Cite:Structural basis of receptor usage by the engineered capsid AAV-PHP.eB.
Mol Ther Methods Clin Dev, 26, 2022
8J1K
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BU of 8j1k by Molmil
co-crystal structure of non-carboxylic acid inhibitor with PHD2
Descriptor: Egl nine homolog 1, MANGANESE (II) ION, N-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide
Authors:Xu, J, Fu, Y, Ding, X, Meng, Q, Wang, L, Zhang, M, Ding, X, Ren, F, Zhavoronkov, A.
Deposit date:2023-04-13
Release date:2024-04-17
Method:X-RAY DIFFRACTION (2.451 Å)
Cite:co-crystal structure of non-carboxylic acid inhibitor with PHD2
To Be Published
1ELB
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BU of 1elb by Molmil
Analogous inhibitors of elastase do not always bind analogously
Descriptor: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide, CALCIUM ION, ELASTASE, ...
Authors:Mattos, C, Rasmussen, B, Ding, X, Petsko, G.A, Ringe, D.
Deposit date:1993-12-07
Release date:1994-06-22
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Analogous inhibitors of elastase do not always bind analogously.
Nat.Struct.Biol., 1, 1994
1DDN
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BU of 1ddn by Molmil
DIPHTHERIA TOX REPRESSOR (C102D MUTANT)/TOX DNA OPERATOR COMPLEX
Descriptor: 33 BASE DNA CONTAINING TOXIN OPERATOR, DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION
Authors:White, A, Ding, X, Vanderspek, J.C, Murphy, J.R, Ringe, D.
Deposit date:1998-06-23
Release date:1998-10-14
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
2TDX
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BU of 2tdx by Molmil
DIPHTHERIA TOX REPRESSOR (C102D MUTANT) COMPLEXED WITH NICKEL
Descriptor: DIPHTHERIA TOX REPRESSOR, NICKEL (II) ION
Authors:White, A, Ding, X, Zheng, H, Schiering, N, Ringe, D, Murphy, J.R.
Deposit date:1998-06-22
Release date:1998-10-14
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of the metal-ion-activated diphtheria toxin repressor/tox operator complex.
Nature, 394, 1998
1ELC
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BU of 1elc by Molmil
Analogous inhibitors of elastase do not always bind analogously
Descriptor: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide, CALCIUM ION, ELASTASE
Authors:Mattos, C, Rasmussen, B, Ding, X, Petsko, G.A, Ringe, D.
Deposit date:1993-12-07
Release date:1994-04-30
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Analogous inhibitors of elastase do not always bind analogously.
Nat.Struct.Biol., 1, 1994
4NFT
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BU of 4nft by Molmil
Crystal structure of human lnkH2B-h2A.Z-Anp32e
Descriptor: Acidic leucine-rich nuclear phosphoprotein 32 family member E, Histone H2B type 2-E, Histone H2A.Z
Authors:Shan, S, Pan, L, Mao, Z, Wang, W, Sun, J, Dong, Q, Liang, X, Ding, X, Chen, S, Dai, L, Zhang, Z, Zhu, B, Zhou, Z.
Deposit date:2013-11-01
Release date:2014-04-09
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Anp32e, a higher eukaryotic histone chaperone directs preferential recognition for H2A.Z
Cell Res., 24, 2014
4MZG
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BU of 4mzg by Molmil
Crystal structure of human Spindlin1 bound to histone H3K4me3 peptide
Descriptor: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ...
Authors:Su, X, Ding, X, Li, H.
Deposit date:2013-09-30
Release date:2014-03-26
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Molecular basis underlying histone H3 lysine-arginine methylation pattern readout by Spin/Ssty repeats of Spindlin1
Genes Dev., 28, 2014
4MZF
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BU of 4mzf by Molmil
Crystal structure of human Spindlin1 bound to histone H3(K4me3-R8me2a) peptide
Descriptor: CHLORIDE ION, MAGNESIUM ION, Peptide from Histone H3.2, ...
Authors:Su, X, Ding, X, Li, H.
Deposit date:2013-09-30
Release date:2014-03-26
Method:X-RAY DIFFRACTION (2.098 Å)
Cite:Molecular basis underlying histone H3 lysine-arginine methylation pattern readout by Spin/Ssty repeats of Spindlin1
Genes Dev., 28, 2014
4MZH
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BU of 4mzh by Molmil
Crystal structure of human Spindlin1 bound to histone H3(K4me3-R8me2s) peptide
Descriptor: MAGNESIUM ION, Peptide from Histone H3.2, Spindlin-1
Authors:Su, X, Ding, X, Li, H.
Deposit date:2013-09-30
Release date:2014-03-26
Method:X-RAY DIFFRACTION (2.204 Å)
Cite:Molecular basis underlying histone H3 lysine-arginine methylation pattern readout by Spin/Ssty repeats of Spindlin1
Genes Dev., 28, 2014
8R7Q
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BU of 8r7q by Molmil
human connexin-36 gap junction channel in complex with quinine
Descriptor: Gap junction delta-2 protein, Quinine
Authors:Ding, X.Y, Blum, T.B, Korkhov, V.M.
Deposit date:2023-11-27
Release date:2024-07-03
Method:ELECTRON MICROSCOPY (2.78 Å)
Cite:Structural basis of connexin-36 gap junction channel inhibition.
Cell Discov, 10, 2024
8R7P
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BU of 8r7p by Molmil
human connexin-36 gap junction channel
Descriptor: Gap junction delta-2 protein
Authors:Ding, X.Y, Blum, T.B, Korkhov, V.M.
Deposit date:2023-11-27
Release date:2024-07-03
Method:ELECTRON MICROSCOPY (2.53 Å)
Cite:Structural basis of connexin-36 gap junction channel inhibition.
Cell Discov, 10, 2024
8QOJ
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BU of 8qoj by Molmil
human connexin-36 gap junction channel in complex with mefloquine
Descriptor: Gap junction delta-2 protein, Mefloquine
Authors:Ding, X.Y, Blum, T.B, Korkhov, V.M.
Deposit date:2023-09-29
Release date:2024-07-03
Method:ELECTRON MICROSCOPY (2.13 Å)
Cite:Structural basis of connexin-36 gap junction channel inhibition.
Cell Discov, 10, 2024
5Y14
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BU of 5y14 by Molmil
Crystal structure of LP-40/N44
Descriptor: LP-40, N44
Authors:Zhang, X, Wang, X, He, Y.
Deposit date:2017-07-19
Release date:2017-11-08
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.762 Å)
Cite:Enfuvirtide (T20)-Based Lipopeptide Is a Potent HIV-1 Cell Fusion Inhibitor: Implications for Viral Entry and Inhibition
J. Virol., 91, 2017
4PP9
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BU of 4pp9 by Molmil
ITK kinase domain with compound 1 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-2H-INDAZOLE-3-CARBOXAMIDE)
Descriptor: N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide, SULFATE ION, Tyrosine-protein kinase ITK/TSK
Authors:Eigenbrot, C, Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPC
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BU of 4ppc by Molmil
ITK kinase domain with compound 27 (N-{1-[(1R)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor: N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Eigenbrot, C, Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPB
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BU of 4ppb by Molmil
ITK kinase domain with compound 28 (N-{1-[(1S)-3-(DIMETHYLAMINO)-1-PHENYLPROPYL]-1H-PYRAZOL-4-YL}-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor: N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Eigenbrot, C, Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4PPA
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BU of 4ppa by Molmil
ITK kinase domain with compound 11 (N-[1-(3-CYANOBENZYL)-1H-PYRAZOL-4-YL]-6-(1H-PYRAZOL-4-YL)-1H-INDAZOLE-3-CARBOXAMIDE)
Descriptor: N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
Authors:Eigenbrot, C, Shia, S.
Deposit date:2014-02-26
Release date:2014-06-04
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014

 

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