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PDB: 63 results
2JBO
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BU of 2jbo by Molmil
Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking)
Descriptor: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2, PHOSPHATE ION
Authors:Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U.
Deposit date:2006-12-09
Release date:2007-03-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural Basis for a High Affinity Inhibitor Bound to Protein Kinase Mk2.
J.Mol.Biol., 369, 2007
2JBP
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BU of 2jbp by Molmil
Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization)
Descriptor: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2
Authors:Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U.
Deposit date:2006-12-09
Release date:2007-03-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.31 Å)
Cite:Structural basis for a high affinity inhibitor bound to protein kinase MK2.
J. Mol. Biol., 369, 2007
2JB5
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BU of 2jb5 by Molmil
Fab fragment in complex with small molecule hapten, crystal form-1
Descriptor: 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN
Authors:Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K.
Deposit date:2006-12-03
Release date:2008-01-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface
J.Mol.Biol., 377, 2008
2JB6
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BU of 2jb6 by Molmil
Fab fragment in complex with small molecule hapten, crystal form-2
Descriptor: 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN
Authors:Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K.
Deposit date:2006-12-03
Release date:2008-01-08
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface
J.Mol.Biol., 377, 2008
1YRG
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BU of 1yrg by Molmil
THE CRYSTAL STRUCTURE OF RNA1P: A NEW FOLD FOR A GTPASE-ACTIVATING PROTEIN
Descriptor: GTPASE-ACTIVATING PROTEIN RNA1_SCHPO
Authors:Hillig, R.C, Renault, L, Vetter, I.R, Drell, T, Wittinghofer, A, Becker, J.
Deposit date:1999-03-29
Release date:2000-03-29
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:The crystal structure of rna1p: a new fold for a GTPase-activating protein.
Mol.Cell, 3, 1999
6TFI
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BU of 6tfi by Molmil
PXR IN COMPLEX WITH THROMBIN INHIBITOR COMPOUND 17
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Hillig, R.C, Puetter, V.
Deposit date:2019-11-14
Release date:2020-11-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
6TAN
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BU of 6tan by Molmil
X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17)
Descriptor: 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Hillig, R.C, Eis, K, Badock, V.
Deposit date:2019-10-30
Release date:2020-04-08
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C.
Chemmedchem, 15, 2020
7NTR
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BU of 7ntr by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SUBSTRATE MIMIC 3-PHENYLPROPIONATE
Descriptor: Branched-chain-amino-acid aminotransferase, cytosolic, HYDROCINNAMIC ACID, ...
Authors:Hillig, R.C.
Deposit date:2021-03-10
Release date:2022-09-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWE
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BU of 7nwe by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 10
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NY9
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BU of 7ny9 by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 38
Descriptor: 3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-22
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWB
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BU of 7nwb by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 1
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NXO
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BU of 7nxo by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 24(5-F)
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(phenylsulfonyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-19
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWA
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BU of 7nwa by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND COMPOUND A
Descriptor: 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NYA
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BU of 7nya by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR BAY-069 (COMPOUND 36)
Descriptor: 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-22
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWM
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BU of 7nwm by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 12
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methoxy-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-17
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NXN
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BU of 7nxn by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 21(5-F)
Descriptor: 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-19
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NWC
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BU of 7nwc by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND INHIBITOR COMPOUND 2
Descriptor: 3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-16
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
7NY2
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BU of 7ny2 by Molmil
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 35
Descriptor: 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile, Branched-chain-amino-acid aminotransferase, cytosolic, ...
Authors:Hillig, R.C.
Deposit date:2021-03-19
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
J.Med.Chem., 65, 2022
1JGD
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BU of 1jgd by Molmil
HLA-B*2709 bound to deca-peptide s10R
Descriptor: BETA-2-MICROGLOBULIN, GLYCEROL, HUMAN LYMPHOCYTE ANTIGEN HLA-B27, ...
Authors:Hillig, R.C, Huelsmeyer, M, Saenger, W, Volz, A, Uchanska-Ziegler, B, Ziegler, A.
Deposit date:2001-06-25
Release date:2003-07-01
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Thermodynamic and structural analysis of peptide- and allele-dependent properties of two HLA-B27 subtypes exhibiting differential disease association
J.Biol.Chem., 279, 2004
1FZQ
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BU of 1fzq by Molmil
CRYSTAL STRUCTURE OF MURINE ARL3-GDP
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADP-RIBOSYLATION FACTOR-LIKE PROTEIN 3, AMMONIUM ION, ...
Authors:Hillig, R.C, Hanzal-Bayer, M, Linari, M, Becker, J, Wittinghofer, A, Renault, L.
Deposit date:2000-10-04
Release date:2000-12-06
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and biochemical properties show ARL3-GDP as a distinct GTP binding protein.
Structure Fold.Des., 8, 2000
1I4F
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BU of 1i4f by Molmil
CRYSTAL STRUCTURE OF HLA-A*0201/MAGE-A4-PEPTIDE COMPLEX
Descriptor: 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ...
Authors:Hillig, R.C, Coulie, P.G, Stroobant, V, Saenger, W, Ziegler, A, Huelsmeyer, M.
Deposit date:2001-02-21
Release date:2001-07-25
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:High-resolution structure of HLA-A*0201 in complex with a tumour-specific antigenic peptide encoded by the MAGE-A4 gene.
J.Mol.Biol., 310, 2001
1KSH
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BU of 1ksh by Molmil
Complex of Arl2 and PDE delta, Crystal Form 2 (native)
Descriptor: GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ...
Authors:Hanzal-Bayer, M, Renault, L, Roversi, P, Wittinghofer, A, Hillig, R.C.
Deposit date:2002-01-13
Release date:2002-05-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The complex of Arl2-GTP and PDE delta: from structure to function.
EMBO J., 21, 2002
1KSJ
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BU of 1ksj by Molmil
Complex of Arl2 and PDE delta, Crystal Form 2 (SeMet)
Descriptor: BETA-MERCAPTOETHANOL, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ...
Authors:Hanzal-Bayer, M, Renault, L, Roversi, P, Wittinghofer, A, Hillig, R.C.
Deposit date:2002-01-13
Release date:2002-05-08
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The complex of Arl2-GTP and PDE delta: from structure to function
EMBO J., 21, 2002
1KSG
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BU of 1ksg by Molmil
Complex of Arl2 and PDE delta, Crystal Form 1
Descriptor: GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, RETINAL ROD RHODOPSIN-SENSITIVE CGMP 3',5'-CYCLIC PHOSPHODIESTERASE DELTA-SUBUNIT, ...
Authors:Hanzal-Bayer, M, Renault, L, Roversi, P, Wittinghofer, A, Hillig, R.C.
Deposit date:2002-01-13
Release date:2002-05-08
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The complex of Arl2-GTP and PDE delta: from structure to function.
EMBO J., 21, 2002
4ARK
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BU of 4ark by Molmil
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP
Descriptor: 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide, ADENOSINE-5'-DIPHOSPHATE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, ...
Authors:Hartung, I.V, Hitchcock, M, Puehler, F, Neuhaus, R, Scholz, A, Hammer, S, Petersen, K, Siemeister, G, Brittain, D, Hillig, R.C.
Deposit date:2012-04-24
Release date:2013-03-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Optimization of Allosteric Mek Inhibitors - Part 1: Venturing Into Unexplored Sar Territories
Bioorg.Med.Chem.Lett., 23, 2013

224201

数据于2024-08-28公开中

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