Author results

6H23
  • Download 6h23
  • View 6h23
Molmil generated image of 6h23
CRYSTAL STRUCTURE OF THE HCLPP Y118A MUTANT WITH AN ACTIVATING SMALL MOLECULE
Descriptor:ATP-dependent Clp protease proteolytic subunit, mitochondrial, ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide, ...
Authors:Kick, L.M., Sieber, S.A., Schneider, S.
Deposit date:2018-07-13
Release date:2018-08-29
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (3.089 Å)
Cite:Selective Activation of Human Caseinolytic Protease P (ClpP).
Angew. Chem. Int. Ed. Engl., 57, 2018
6DMI
  • Download 6dmi
  • View 6dmi
Molmil generated image of 6dmi
A MULTICONFORMER LIGAND MODEL OF 5T5 BOUND TO BACE-1
Descriptor:Beta-secretase 1, SODIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Hudson, B.M., van Zundert, G., Keedy, D., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps.
J. Med. Chem., 2018
6G56
  • Download 6g56
  • View 6g56
Molmil generated image of 6g56
APO-STRUCTURE OF THE ALANINE RACEMASE FROM STAPHYLOCOCCUS AUREUS
Descriptor:Alanine racemase 1, SULFATE ION, GLYCEROL
Authors:Hoegl, A., Sieber, S.A., Schneider, S.
Deposit date:2018-03-29
Release date:2018-05-30
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Mining the cellular inventory of pyridoxal phosphate-dependent enzymes with functionalized cofactor mimics.
Nat Chem, 10, 2018
6G58
  • Download 6g58
  • View 6g58
Molmil generated image of 6g58
STRUCTURE OF THE ALANINE RACEMASE FROM STAPHYLOCOCCUS AUREUS IN COMPLEX WITH A PYRIDOXAL 5' PHOSPHATE-DERIVATIVE
Descriptor:Alanine racemase 1, (6-but-3-ynyl-4-methyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate, SODIUM ION, ...
Authors:Hoegl, A., Sieber, S.A., Schneider, S.
Deposit date:2018-03-29
Release date:2018-05-30
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mining the cellular inventory of pyridoxal phosphate-dependent enzymes with functionalized cofactor mimics.
Nat Chem, 10, 2018
6G59
  • Download 6g59
  • View 6g59
Molmil generated image of 6g59
STRUCTURE OF THE ALANINE RACEMASE FROM STAPHYLOCOCCUS AUREUS IN COMPLEX WITH AN PYRIDOXAL-6- PHOSPHATE DERIVATIVE
Descriptor:Alanine racemase 1, (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate, SULFATE ION, ...
Authors:Hoegl, A., Sieber, S.A., Schneider, S.
Deposit date:2018-03-29
Release date:2018-05-30
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Mining the cellular inventory of pyridoxal phosphate-dependent enzymes with functionalized cofactor mimics.
Nat Chem, 10, 2018
5I2R
  • Download 5i2r
  • View 5i2r
Molmil generated image of 5i2r
HUMAN PDE10A IN COMPLEX WITH 3-(2-PHENYLPYRAZOL-3-YL)-1-[3-(TRIFLUOROMETHOXY)PHENYL]PYRIDAZIN-4-ONE
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, MAGNESIUM ION, ...
Authors:Joseph, C., Koerner, M., Rudolph, M.G.
Deposit date:2016-02-09
Release date:2016-03-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZX
  • Download 5ezx
  • View 5ezx
Molmil generated image of 5ezx
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-AMINO-4-(4-DIFLUOROMETHOXY-PHENYL)-4,5-DIHYDRO-OXAZOL-4-YL]-CYCLOPROPYL}-(5-CHLORO-PYRIDIN-3-YL)-METHANONE
Descriptor:Beta-secretase 1, [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone, SODIUM ION, ...
Authors:Banner, D., Benz, J., Stihle, M., Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EZZ
  • Download 5ezz
  • View 5ezz
Molmil generated image of 5ezz
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-CHLORO-3-PYRIDYL)PHENYL]-4-[4-(DIFLUOROMETHOXY)-3-METHYL-PHENYL]-5H-OXAZOL-2-AMINE
Descriptor:Beta-secretase 1, (4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine, DIMETHYL SULFOXIDE, ...
Authors:Banner, D., Benz, J., Stihle, M., Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F00
  • Download 5f00
  • View 5f00
Molmil generated image of 5f00
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-CHLORO-8-QUINOLYL)AMINO]PHENYL]-5-METHYL-2,6-DIHYDRO-1,4-OXAZIN-3-AMINE
Descriptor:Beta-secretase 1, SODIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Banner, D., Benz, J., Stihle, M., Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F01
  • Download 5f01
  • View 5f01
Molmil generated image of 5f01
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-AMINO-5,5-DIFLUORO-4-METHYL-5,6-DIHYDRO-4H-1,3-OXAZIN-4-YL)-N-(3-CHLOROQUINOLIN-8-YL)CYCLOPROPANECARBOXAMIDE
Descriptor:Beta-secretase 1, SODIUM ION, DIMETHYL SULFOXIDE, ...
Authors:Banner, D., Benz, J., Stihle, M., Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F02
  • Download 5f02
  • View 5f02
Molmil generated image of 5f02
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-CHLORO-4-METHOXY-BENZENESULFONYL)-1-[3-(5-CHLORO-PYRIDIN-2-YL)-AZETIDINE-3-CARBONYL]-PYRROLIDINE-2-CARBOXYLIC ACID (1-CYANO-CYCLOPROPYL)-AMIDE
Descriptor:Cathepsin L1, GLYCEROL, (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Authors:Banner, D., Benz, J., Stihle, M., Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5F03
  • Download 5f03
  • View 5f03
Molmil generated image of 5f03
TRYPTASE B2 IN COMPLEX WITH 5-(3-AMINOMETHYL-PHENOXYMETHYL)-3-[3-(2-CHLORO-PYRIDIN-3-YLETHYNYL)-PHENYL]-OXAZOLIDIN-2-ONE; COMPOUND WITH TRIFLUORO-ACETIC ACID
Descriptor:Tryptase beta-2, (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one
Authors:Banner, D., Benz, J., Joseph, C., Kuglstatter, A.
Deposit date:2015-11-27
Release date:2016-02-24
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDB
  • Download 5edb
  • View 5edb
Molmil generated image of 5edb
HUMAN FATTY ACID BINDING PROTEIN 4 IN COMPLEX WITH 6-CHLORO-2-METHYL-4-PHENYL-QUINOLINE-3-CARBOXYLIC ACID AT 1.18A
Descriptor:Fatty acid-binding protein, adipocyte, 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid
Authors:Rudolph, M.G., Ehler, A.
Deposit date:2015-10-21
Release date:2016-03-09
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDC
  • Download 5edc
  • View 5edc
Molmil generated image of 5edc
HUMAN FABP4 IN COMPLEX WITH 6-CHLORO-4-PHENYL-2-PIPERIDIN-1-YL-QUINOLINE-3-CARBOXYLIC ACID AT 1.29A
Descriptor:Fatty acid-binding protein, adipocyte, 6-chloranyl-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid, ...
Authors:Rudolph, M.G., Ehler, A.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDE
  • Download 5ede
  • View 5ede
Molmil generated image of 5ede
HUMAN PDE10A IN COMPLEX WITH 1-(4-CHLORO-PHENYL)-3-METHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (TETRAHYDRO-FURAN-2-YLMETHYL)-AMIDE AT 2.2A
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, MAGNESIUM ION, ...
Authors:Joseph, C., Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDG
  • Download 5edg
  • View 5edg
Molmil generated image of 5edg
HUMAN PDE10A IN COMPLEX WITH 3-(2-CHLORO-5-PHENYL-3H-IMIDAZOL-4-YL)-1-(3-TRIFLUOROMETHOXY-PHENYL)-1H-PYRIDAZIN-4-ONE AT 2.30A
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, MAGNESIUM ION, ...
Authors:Joseph, C., Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDH
  • Download 5edh
  • View 5edh
Molmil generated image of 5edh
HUMAN PDE10A, 8-ETHYL-5-METHYL-2-[2-(2-METHYL-5-PYRROLIDIN-1-YL-1,2,4-TRIAZOL-3-YL)ETHYL]-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE, 2.03A, H3, RFREE=22.7%
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, MAGNESIUM ION, ...
Authors:Joseph, C., Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5EDI
  • Download 5edi
  • View 5edi
Molmil generated image of 5edi
HUMAN PDE10A, 6-CHLORO-5,8-DIMETHYL-2-[2-(2-METHYL-5-PYRROLIDIN-1-YL-2H-[1,2,4]TRIAZOL-3-YL)-ETHYL]-[1,2,4]TRIAZOLO[1,5-A]PYRIDINE, 2.20A, H3, RFREE=23.5%
Descriptor:cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, ZINC ION, MAGNESIUM ION, ...
Authors:Joseph, C., Rudolph, M.G.
Deposit date:2015-10-21
Release date:2016-03-09
Last modified:2016-05-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
5CBA
  • Download 5cba
  • View 5cba
Molmil generated image of 5cba
3B4 IN COMPLEX WITH CXCL13 - 3B4-CXCL13
Descriptor:3b4 heavy chain, 3b4 light chain, C-X-C motif chemokine 13, ...
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
5CBE
  • Download 5cbe
  • View 5cbe
Molmil generated image of 5cbe
E10 IN COMPLEX WITH CXCL13
Descriptor:E10 heavy chain, E10 light chain, C-X-C motif chemokine 13, ...
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-30
Release date:2015-11-04
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A Combination of Structural and Empirical Analyses Delineates the Key Contacts Mediating Stability and Affinity Increases in an Optimized Biotherapeutic Single-chain Fv (scFv).
J. Biol. Chem., 291, 2016
5C6W
  • Download 5c6w
  • View 5c6w
Molmil generated image of 5c6w
ANTI-CXCL13 SCFV - E10
Descriptor:Protein IGHV1-69-2,Ig lambda chain V-II region NIG-84, CHLORIDE ION, SULFATE ION, ...
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-23
Release date:2015-11-04
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair
To Be Published
5C2B
  • Download 5c2b
  • View 5c2b
Molmil generated image of 5c2b
ANTI-CXCL13 PARENTAL SCFV - 3B4
Descriptor:scFv 3B4 heavy chain, 3B4 light chain, CHLORIDE ION
Authors:Tu, C., Bard, J., Mosyak, L.
Deposit date:2015-06-15
Release date:2015-11-04
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.4049 Å)
Cite:Optimization of a scFv-based biotherapeutic by CDR side-chain clash repair
To Be Published
5C1J
  • Download 5c1j
  • View 5c1j
Molmil generated image of 5c1j
CRYSTAL STRUCTURE OF NATIVE (REDUCED) CORB
Descriptor:CorB, (4S)-2-METHYL-2,4-PENTANEDIOL
Authors:Zocher, G., Vilstrup, J., Stehle, T.
Deposit date:2015-06-14
Release date:2016-06-29
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural basis of head to head polyketide fusion by CorB.
Chem Sci, 6, 2015
4YUC
  • Download 4yuc
  • View 4yuc
Molmil generated image of 4yuc
CRYSTAL STRUCTURE OF CORB DERIVATIZED WITH S-(2-ACETAMIDOETHYL) 4-METHYL-3-OXOHEXANETHIOATE
Descriptor:CorB, (4S)-2-METHYL-2,4-PENTANEDIOL, SODIUM ION
Authors:Zocher, G., Vilstrup, J., Stehle, T.
Deposit date:2015-03-18
Release date:2016-03-30
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Structural basis of head to head polyketide fusion by CorB.
Chem Sci, 6, 2015
4YUF
  • Download 4yuf
  • View 4yuf
Molmil generated image of 4yuf
CRYSTAL STRUCTURE OF CORB
Descriptor:CorB
Authors:Zocher, G., Vilstrup, J., Stehle, T.
Deposit date:2015-03-18
Release date:2016-03-30
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Structural basis of head to head polyketide fusion by CorB.
Chem Sci, 6, 2015
<123>