Author results

6SYP
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HUMAN DHODH BOUND TO INHIBITOR IPP/CNRS-A017
Descriptor:Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, OROTIC ACID, ...
Authors:Kraemer, A., Janin, Y., Arrowsmith, C.H., Edwards, A.M., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-09-30
Release date:2019-10-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Human DHODH bound to SGC chemical probe IPP/CNRS-A017-A04
To Be Published
6TCX
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PAPAIN BOUND TO A NATURAL CYSTEINE PROTEASE INHIBITOR FROM STREPTOMYCES MOBARAENSIS
Descriptor:Papain, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Authors:Kraemer, A., Juettner, N.E., Fuchsbauer, H.-L., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-11-06
Release date:2019-12-04
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Papain bound to a natural cysteine protease inhibitor from Streptomyces mobaraensis
To Be Published
6YUL
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CK2 ALPHA BOUND TO MACROCYCLE
Descriptor:Casein kinase II subunit alpha, SULFATE ION, 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
Authors:Kraemer, A., Hanke, T., Kurz, C., Celik, I., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-04-27
Release date:2020-07-01
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:CK2 alpha bound to Macrocycle
To Be Published
6YUM
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CK2 ALPHA BOUND TO UNCLOSED MACROCYCLE
Descriptor:Casein kinase II subunit alpha, SULFATE ION, 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid
Authors:Kraemer, A., Hanke, T., Kurz, C., Celik, I., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2020-04-27
Release date:2020-07-01
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:CK2 alpha bound to unclosed Macrocycle
To Be Published
6T6F
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CRYSTAL STRUCTURE OF HUMAN CALMODULIN-DEPENDENT PROTEIN KINASE 1D (CAMK1D) BOUND TO COMPOUND 8 (CS275)
Descriptor:Calcium/calmodulin-dependent protein kinase type 1D, 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
Authors:Sorrell, F., Kraemer, A., Butterworth, S., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-10-18
Release date:2020-01-15
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:CAMK1D bound to CS275
To Be Published
6T28
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CRYSTAL STRUCTURE OF HUMAN CALMODULIN-DEPENDENT PROTEIN KINASE 1D (CAMK1D) BOUND TO COMPOUND 19 (CS640)
Descriptor:Calcium/calmodulin-dependent protein kinase type 1D, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Kraemer, A., Sorrell, F., Butterworth, S., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-10-08
Release date:2019-11-13
Last modified:2020-07-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 2020
6T29
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CRYSTAL STRUCTURE OF HUMAN CALMODULIN-DEPENDENT PROTEIN KINASE 1D (CAMK1D) BOUND TO COMPOUND 18 (CS587)
Descriptor:Calcium/calmodulin-dependent protein kinase type 1D, SULFATE ION, 1,2-ETHANEDIOL, ...
Authors:Kraemer, A., Sorrell, F., Butterworth, S., Edwards, A.M., Arrowsmith, C.H., Bountra, C., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-10-08
Release date:2019-11-13
Last modified:2020-07-01
Method:X-RAY DIFFRACTION (1.484 Å)
Cite:Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
J.Med.Chem., 2020
6GJK
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A DEGRADATION PRODUCT OF PD 404182 (P2742) BOUND TO HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE
Descriptor:Histone deacetylase-like amidohydrolase, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J.
Deposit date:2018-05-16
Release date:2019-01-16
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Covalent inhibition of histone deacetylase 8 by 3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine.
Biochim Biophys Acta Gen Subj, 1863, 2019
5G0X
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PSEUDOMONAS AERUGINOSA HDAH BOUND TO ACETATE.
Descriptor:HDAH, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-23
Release date:2016-11-30
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G0Y
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PSEUDOMONAS AERUGINOSA HDAH UNLIGANDED.
Descriptor:HDAH, ZINC ION, POTASSIUM ION
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-23
Release date:2016-12-07
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G10
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PSEUDOMONAS AERUGINOSA HDAH BOUND TO 9,9,9 TRIFLUORO-8,8-DIHYDROY-N-PHENYLNONANAMIDE
Descriptor:HDAH, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-23
Release date:2016-11-30
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G11
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PSEUDOMONAS AERUGINOSA HDAH BOUND TO PFSAHA.
Descriptor:HDAH, 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide, ZINC ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-23
Release date:2016-11-30
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G12
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PSEUDOMONAS AERUGINOSA HDAH (Y313F) UNLIGANDED.
Descriptor:HDAH, ZINC ION, POTASSIUM ION
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-23
Release date:2016-12-07
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G13
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PSEUDOMONAS AERUGINOSA HDAH (H143A) UNLIGANDED.
Descriptor:HDAH, ZINC ION, POTASSIUM ION
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-23
Release date:2016-12-07
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
5G17
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BORDETELLA ALCALIGENES HDAH (T101A) BOUND TO 9,9,9-TRIFLUORO-8,8- DIHYDROXY-N-PHENYLNONANAMIDE.
Descriptor:HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-23
Release date:2017-04-12
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket.
Biochim. Biophys. Acta, 1861, 2017
5G1A
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BORDETELLA ALCALIGENES HDAH BOUND TO PFSAHA
Descriptor:HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-24
Release date:2017-04-12
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket.
Biochim. Biophys. Acta, 1861, 2017
5G1B
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BORDETELLA ALCALIGENES HDAH NATIVE
Descriptor:HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-24
Release date:2017-04-12
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket.
Biochim. Biophys. Acta, 1861, 2017
5G1C
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STRUCTURE OF HDAC LIKE PROTEIN FROM BORDETELLA ALCALIGENES BOUND THE PHOTOSWITCHABLE PYRAZOLE INHIBITOR CEW395
Descriptor:HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-03-24
Release date:2016-11-23
Last modified:2017-03-15
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
ACS Infect Dis, 3, 2017
5G3W
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STRUCTURE OF HDAC LIKE PROTEIN FROM BORDETELLA ALCALIGENES IN COMPLEX WITH THE PHOTOSWITCHABLE INHIBITOR CEW65
Descriptor:HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-05-02
Release date:2016-11-23
Last modified:2017-03-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
ACS Infect Dis, 3, 2017
5LI3
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CRYSTAL STRUCTURE OF HDAC-LIKE PROTEIN FROM P. AERUGINOSA IN COMPLEX WITH A PHOTO-SWITCHABLE INHIBITOR.
Descriptor:Acetoin utilization protein, ZINC ION, POTASSIUM ION, ...
Authors:Kraemer, A., Meyer-Almes, F.J., Yildiz, O.
Deposit date:2016-07-14
Release date:2016-11-23
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Toward Photopharmacological Antimicrobial Chemotherapy Using Photoswitchable Amidohydrolase Inhibitors.
ACS Infect Dis, 3, 2017
6GMG
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STRUCTURE OF A GLUTAMINE DONOR MIMICKING INHIBITORY PEPTIDE SHAPED BY THE CATALYTIC CLEFT OF MICROBIAL TRANSGLUTAMINASE
Descriptor:PROTEIN-GLUTAMINE GAMMA-GLUTAMYLTRANSFERASE, Papain inhibitor, CITRATE ANION, ...
Authors:Schmelz, S., Juettner, N.E., Fuchsbauer, H.L., Scrima, A.
Deposit date:2018-05-25
Release date:2018-10-24
Last modified:2018-12-26
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure of a glutamine donor mimicking inhibitory peptide shaped by the catalytic cleft of microbial transglutaminase.
FEBS J., 285, 2018
2M09
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STRUCTURE, PHOSPHORYLATION AND U2AF65 BINDING OF THE NTERMINAL DOMAIN OF SPLICING FACTOR 1 DURING 3 SPLICE SITE RECOGNITION
Descriptor:Splicing factor 1
Authors:Madl, T., Sattler, M., Zhang, Y., Bagdiul, I., Kern, T., Kang, H., Zou, P., Maeusbacher, N., Sieber, S.A., Kraemer, A.
Deposit date:2012-10-22
Release date:2013-01-30
Method:SOLUTION NMR
Cite:Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition.
Nucleic Acids Res., 41, 2013
2M0G
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STRUCTURE, PHOSPHORYLATION AND U2AF65 BINDING OF THE NTERMINAL DOMAIN OF SPLICING FACTOR 1 DURING 3 SPLICE SITE RECOGNITION
Descriptor:Splicing factor 1, Splicing factor U2AF 65 kDa subunit
Authors:Madl, T., Sattler, M., Zhang, Y., Bagdiul, I., Kern, T., Kang, H., Zou, P., Maeusbacher, N., Sieber, S.A., Kraemer, A.
Deposit date:2012-10-25
Release date:2013-01-30
Method:SOLUTION NMR
Cite:Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition.
Nucleic Acids Res., 41, 2013
6SI0
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P53 CANCER MUTANT Y220C IN COMPLEX WITH SMALL-MOLECULE STABILIZER PK9323
Descriptor:Cellular tumor antigen p53, ZINC ION, 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine, ...
Authors:Joerger, A.C., Kraemer, A., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-08-08
Release date:2020-02-19
Last modified:2020-04-01
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm.
Acs Chem.Biol., 15, 2020
6SI1
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P53 CANCER MUTANT Y220H
Descriptor:Cellular tumor antigen p53, ZINC ION, 1,2-ETHANEDIOL, ...
Authors:Joerger, A.C., Kraemer, A., Knapp, S., Structural Genomics Consortium (SGC)
Deposit date:2019-08-08
Release date:2020-02-19
Last modified:2020-04-01
Method:X-RAY DIFFRACTION (1.44 Å)
Cite:Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm.
Acs Chem.Biol., 15, 2020
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