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2WFJ
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BU of 2wfj by Molmil
Atomic resolution crystal structure of the PPIase domain of human cyclophilin G in complex with cyclosporin A.
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, CYCLOSPORIN A, ...
Authors:Stegmann, C.M, Sheldrick, G.M, Wahl, M.C.
Deposit date:2009-04-06
Release date:2009-06-16
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (0.75 Å)
Cite:The Thermodynamic Influence of Trapped Water Molecules on a Protein-Ligand Interaction.
Angew.Chem.Int.Ed.Engl., 48, 2009
2WFI
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BU of 2wfi by Molmil
Atomic resolution crystal structure of the PPIase domain of human cyclophilin G
Descriptor: MAGNESIUM ION, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE G
Authors:Stegmann, C.M, Sheldrick, G.M, Wahl, M.C.
Deposit date:2009-04-06
Release date:2009-06-16
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (0.75 Å)
Cite:The Thermodynamic Influence of Trapped Water Molecules on a Protein-Ligand Interaction
Angew.Chem.Int.Ed.Engl., 48, 2009
2X7K
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BU of 2x7k by Molmil
The crystal structure of PPIL1 in complex with cyclosporine A suggests a binding mode for SKIP
Descriptor: CADMIUM ION, CYCLOSPORIN A, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE-LIKE 1, ...
Authors:Stegmann, C.M, Luehrmann, R, Wahl, M.C.
Deposit date:2010-03-01
Release date:2010-03-23
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:The Crystal Structure of Ppil1 Bound to Cyclosporine a Suggests a Binding Mode for a Linear Epitope of the Skip Protein.
Plos One, 5, 2010
2XHA
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BU of 2xha by Molmil
Crystal Structure of Domain 2 of Thermotoga maritima N-utilization Substance G (NusG)
Descriptor: ACETATE ION, TRANSCRIPTION ANTITERMINATION PROTEIN NUSG
Authors:Stegmann, C.M, Mandal, A, Wahl, M.C.
Deposit date:2010-06-11
Release date:2011-06-29
Last modified:2013-04-03
Method:X-RAY DIFFRACTION (1.906 Å)
Cite:An Autoinhibited State in the Structure of Thermotoga Maritima Nusg.
Structure, 21, 2013
2XHC
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BU of 2xhc by Molmil
Crystal Structure of Thermotoga maritima N-utilization Substance G (NusG)
Descriptor: TRANSCRIPTION ANTITERMINATION PROTEIN NUSG
Authors:Stegmann, C.M, Wahl, M.C.
Deposit date:2010-06-14
Release date:2011-06-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:An Autoinhibited State in the Structure of Thermotoga Maritima Nusg.
Structure, 21, 2013
2QN0
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BU of 2qn0 by Molmil
Structure of Botulinum neurotoxin serotype C1 light chain protease
Descriptor: Neurotoxin, ZINC ION
Authors:Jin, R, Sikorra, S, Stegmann, C.M, Pich, A, Binz, T, Brunger, A.T.
Deposit date:2007-07-17
Release date:2007-09-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural and biochemical studies of botulinum neurotoxin serotype C1 light chain protease: implications for dual substrate specificity.
Biochemistry, 46, 2007
5IEX
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BU of 5iex by Molmil
Crystal structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-hydroxy-1-methylpropyl]oxy}- pyrimidin-2-yl)amino]phenyl}-S-cyclopropylsulfoximide bound to CDK2
Descriptor: (2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol, Cyclin-dependent kinase 2
Authors:Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M.
Deposit date:2016-02-25
Release date:2016-04-27
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9.
Acs Chem.Biol., 11, 2016
5IF1
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BU of 5if1 by Molmil
Crystal structure apo CDK2/cyclin A
Descriptor: Cyclin-A2, Cyclin-dependent kinase 2
Authors:Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M.
Deposit date:2016-02-25
Release date:2016-04-27
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9.
Acs Chem.Biol., 11, 2016
5IEV
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BU of 5iev by Molmil
Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2
Descriptor: Cyclin-dependent kinase 2, Roniciclib
Authors:Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M.
Deposit date:2016-02-25
Release date:2016-04-27
Last modified:2022-10-26
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9.
Acs Chem.Biol., 11, 2016
5IEY
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BU of 5iey by Molmil
Crystal structure of a CDK inhibitor bound to CDK2
Descriptor: 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide, Cyclin-dependent kinase 2
Authors:Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M.
Deposit date:2016-02-25
Release date:2016-04-27
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9.
Acs Chem.Biol., 11, 2016
2ISH
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BU of 2ish by Molmil
Botulinum Neurotoxin A Light Chain WT Crystal Form C
Descriptor: Neurotoxin BoNT/A, ZINC ION
Authors:Brunger, A.T, Stegmann, C.M.
Deposit date:2006-10-17
Release date:2006-11-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons.
J.Biol.Chem., 282, 2007
2ISE
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BU of 2ise by Molmil
Botulinum Neurotoxin A Light Chain WT Crystal Form A
Descriptor: Neurotoxin BoNT/A, ZINC ION
Authors:Brunger, A.T, Stegmann, C.M.
Deposit date:2006-10-17
Release date:2006-11-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons.
J.Biol.Chem., 282, 2007
2ISG
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BU of 2isg by Molmil
Botulinum Neurotoxin A Light Chain WT Crystal Form B
Descriptor: NICKEL (II) ION, Neurotoxin BoNT/A, ZINC ION
Authors:Brunger, A.T, Stegmann, C.M.
Deposit date:2006-10-17
Release date:2006-11-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons.
J.Biol.Chem., 282, 2007
2XHE
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BU of 2xhe by Molmil
Crystal structure of the Unc18-syntaxin 1 complex from Monosiga brevicollis
Descriptor: SYNTAXIN1, UNC18
Authors:Burkhardt, P, Stegmann, C.M, Wahl, M.C, Fasshauer, D.
Deposit date:2010-06-14
Release date:2011-06-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Primordial Neurosecretory Apparatus Identified in the Choanoflagellate Monosiga Brevicollis.
Proc.Natl.Acad.Sci.USA, 108, 2011
5OVG
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BU of 5ovg by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18
Descriptor: 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVH
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BU of 5ovh by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21
Descriptor: 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVI
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BU of 5ovi by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23)
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVF
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BU of 5ovf by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVE
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BU of 5ove by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1
Descriptor: 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1
Authors:Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
Deposit date:2017-08-28
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
2LQ8
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BU of 2lq8 by Molmil
Domain interaction in Thermotoga maritima NusG
Descriptor: Transcription antitermination protein nusG
Authors:Droegemueller, J, Stegmann, C, Burmann, B, Roesch, P, Wahl, M.C, Schweimer, K.
Deposit date:2012-02-27
Release date:2013-01-23
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:An Autoinhibited State in the Structure of Thermotoga maritima NusG.
Structure, 21, 2013
5EGS
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BU of 5egs by Molmil
Human PRMT6 with bound fragment-type inhibitor
Descriptor: 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Steuber, H, Egner, U, Kania, J, Wu, H, Brown, P.J.
Deposit date:2015-10-27
Release date:2016-02-03
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of a Potent Class I Protein Arginine Methyltransferase Fragment Inhibitor.
J.Med.Chem., 59, 2016
6EPM
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BU of 6epm by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1
Descriptor: (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ...
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPP
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BU of 6epp by Molmil
RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4
Descriptor: GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ...
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPN
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BU of 6epn by Molmil
Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2
Descriptor: 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
Deposit date:2017-10-12
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EIE
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BU of 6eie by Molmil
Ras guanine nucleotide exchange factor SOS2 (Rem-cdc25), with surface mutations
Descriptor: Son of sevenless homolog 2
Authors:Hillig, R.C, Moosmayer, D, Mastouri, J.
Deposit date:2017-09-19
Release date:2019-02-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019

 

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