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1PS1
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BU of 1ps1 by Molmil
PENTALENENE SYNTHASE
Descriptor: PENTALENENE SYNTHASE, TRIMETHYL LEAD ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1997-03-23
Release date:1998-03-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of pentalenene synthase: mechanistic insights on terpenoid cyclization reactions in biology.
Science, 277, 1997
1C2P
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BU of 1c2p by Molmil
HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE
Descriptor: RNA-DEPENDENT RNA POLYMERASE
Authors:Lesburg, C.A, Cable, M.B, Ferrari, E, Hong, Z, Mannarino, A.F, Weber, P.C.
Deposit date:1999-07-26
Release date:2000-04-05
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the RNA-dependent RNA polymerase from hepatitis C virus reveals a fully encircled active site.
Nat.Struct.Biol., 6, 1999
2H4N
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BU of 2h4n by Molmil
H94N CARBONIC ANHYDRASE II COMPLEXED WITH ACETAZOLAMIDE
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, CARBONIC ANHYDRASE II, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1997-05-29
Release date:1997-09-17
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Histidine --> carboxamide ligand substitutions in the zinc binding site of carbonic anhydrase II alter metal coordination geometry but retain catalytic activity.
Biochemistry, 36, 1997
1H9Q
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BU of 1h9q by Molmil
H119Q CARBONIC ANHYDRASE II
Descriptor: CARBONIC ANHYDRASE II, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1997-05-29
Release date:1997-09-17
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Histidine --> carboxamide ligand substitutions in the zinc binding site of carbonic anhydrase II alter metal coordination geometry but retain catalytic activity.
Biochemistry, 36, 1997
1H9N
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BU of 1h9n by Molmil
H119N CARBONIC ANHYDRASE II
Descriptor: CARBONIC ANHYDRASE II, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1997-05-29
Release date:1997-09-17
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Histidine --> carboxamide ligand substitutions in the zinc binding site of carbonic anhydrase II alter metal coordination geometry but retain catalytic activity.
Biochemistry, 36, 1997
1H4N
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BU of 1h4n by Molmil
H94N CARBONIC ANHYDRASE II COMPLEXED WITH TRIS
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CARBONIC ANHYDRASE II, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1997-05-29
Release date:1997-09-17
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2 Å)
Cite:Histidine --> carboxamide ligand substitutions in the zinc binding site of carbonic anhydrase II alter metal coordination geometry but retain catalytic activity.
Biochemistry, 36, 1997
1CNI
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BU of 1cni by Molmil
X-RAY CRYSTALLOGRAPHIC STUDIES OF ENGINEERED HYDROGEN BOND NETWORKS IN A PROTEIN-ZINC BINDING SITE
Descriptor: CARBONIC ANHYDRASE II, MERCURY (II) ION, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1995-04-03
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Crystallographic Studies of Engineered Hydrogen Bond Networks in a Protein-Zinc Binding Site
J.Am.Chem.Soc., 117, 1995
1CNJ
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BU of 1cnj by Molmil
X-RAY CRYSTALLOGRAPHIC STUDIES OF ENGINEERED HYDROGEN BOND NETWORKS IN A PROTEIN-ZINC BINDING SITE
Descriptor: CARBONIC ANHYDRASE II, MERCURY (II) ION, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1995-04-03
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Crystallographic Studies of Engineered Hydrogen Bond Networks in a Protein-Zinc Binding Site
J.Am.Chem.Soc., 117, 1995
1CNK
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BU of 1cnk by Molmil
X-RAY CRYSTALLOGRAPHIC STUDIES OF ENGINEERED HYDROGEN BOND NETWORKS IN A PROTEIN-ZINC BINDING SITE
Descriptor: CARBONIC ANHYDRASE II, SULFATE ION, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1995-04-03
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:X-Ray Crystallographic Studies of Engineered Hydrogen Bond Networks in a Protein-Zinc Binding Site
J.Am.Chem.Soc., 117, 1995
1CNH
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BU of 1cnh by Molmil
X-RAY CRYSTALLOGRAPHIC STUDIES OF ENGINEERED HYDROGEN BOND NETWORKS IN A PROTEIN-ZINC BINDING SITE
Descriptor: CARBONIC ANHYDRASE II, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1995-04-03
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:X-Ray Crystallographic Studies of Engineered Hydrogen Bond Networks in a Protein-Zinc Binding Site
J.Am.Chem.Soc., 117, 1995
1CNG
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BU of 1cng by Molmil
X-RAY CRYSTALLOGRAPHIC STUDIES OF ENGINEERED HYDROGEN BOND NETWORKS IN A PROTEIN-ZINC BINDING SITE
Descriptor: CARBONIC ANHYDRASE II, CHLORIDE ION, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1995-04-03
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-Ray Crystallographic Studies of Engineered Hydrogen Bond Networks in a Protein-Zinc Binding Site
J.Am.Chem.Soc., 117, 1995
5WO4
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BU of 5wo4 by Molmil
JAK1 complexed with compound 28
Descriptor: 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1
Authors:Lesburg, C.A, Patel, S.B.
Deposit date:2017-08-01
Release date:2017-12-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties.
J. Med. Chem., 60, 2017
3CTB
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BU of 3ctb by Molmil
Tethered PXR-LBD/SRC-1p apoprotein
Descriptor: Pregnane X receptor, Linker, Steroid receptor coactivator 1
Authors:Lesburg, C.A.
Deposit date:2008-04-11
Release date:2008-12-02
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Protein Eng.Des.Sel., 21, 2008
3HVL
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BU of 3hvl by Molmil
Tethered PXR-LBD/SRC-1p complexed with SR-12813
Descriptor: Pregnane X receptor, Linker, Steroid receptor coactivator 1, ...
Authors:Lesburg, C.A, Wang, W, Prosise, W.W, Chen, J, Taremi, S.S, Le, H.V, Madison, V, Cui, X, Thomas, A, Cheng, K.C.
Deposit date:2009-06-16
Release date:2009-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability
Protein Eng.Des.Sel., 21, 2008
3LKH
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BU of 3lkh by Molmil
Inhibitors of Hepatitis C Virus Polymerase: Synthesis and Characterization of Novel 6-Fluoro-N-[2-Hydroxy-1(S)-Benzamides
Descriptor: 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)-N-butyl-6-fluoro-N-methylbenzamide, RNA-directed RNA polymerase
Authors:Lesburg, C.A.
Deposit date:2010-01-27
Release date:2010-03-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Inhibitors of hepatitis C virus polymerase: synthesis and characterization of novel 2-oxy-6-fluoro-N-((S)-1-hydroxy-3-phenylpropan-2-yl)-benzamides.
Bioorg.Med.Chem.Lett., 20, 2010
1ZSB
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BU of 1zsb by Molmil
CARBONIC ANHYDRASE II MUTANT E117Q, TRANSITION STATE ANALOGUE ACETAZOLAMIDE
Descriptor: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, CARBONIC ANHYDRASE II, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1996-01-09
Release date:1996-07-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Reversal of the hydrogen bond to zinc ligand histidine-119 dramatically diminishes catalysis and enhances metal equilibration kinetics in carbonic anhydrase II.
Biochemistry, 35, 1996
1ZSC
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BU of 1zsc by Molmil
CARBONIC ANHYDRASE II MUTANT E117Q, HOLO FORM
Descriptor: CARBONIC ANHYDRASE II, ZINC ION
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1996-01-09
Release date:1996-07-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Reversal of the hydrogen bond to zinc ligand histidine-119 dramatically diminishes catalysis and enhances metal equilibration kinetics in carbonic anhydrase II.
Biochemistry, 35, 1996
1ZSA
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BU of 1zsa by Molmil
CARBONIC ANHYDRASE II MUTANT E117Q, APO FORM
Descriptor: CARBONIC ANHYDRASE II
Authors:Lesburg, C.A, Christianson, D.W.
Deposit date:1996-01-09
Release date:1996-07-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Reversal of the hydrogen bond to zinc ligand histidine-119 dramatically diminishes catalysis and enhances metal equilibration kinetics in carbonic anhydrase II.
Biochemistry, 35, 1996
6WJY
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BU of 6wjy by Molmil
HUMAN IDO1 IN COMPLEX WITH COMPOUND 4-A
Descriptor: 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lesburg, C.A, Lammens, A, Neumann, L.
Deposit date:2020-04-14
Release date:2020-08-26
Last modified:2020-09-09
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Discovery of Potent and Orally Available Bicyclo[1.1.1]pentane-Derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors.
Acs Med.Chem.Lett., 11, 2020
6WPE
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BU of 6wpe by Molmil
HUMAN IDO1 IN COMPLEX WITH COMPOUND 4
Descriptor: 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lesburg, C.A, Lammens, A.
Deposit date:2020-04-27
Release date:2021-03-10
Last modified:2021-03-31
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Carbamate and N -Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
6X5Y
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BU of 6x5y by Molmil
IDO1 in complex with compound 4
Descriptor: 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lesburg, C.A, Lammens, A.
Deposit date:2020-05-27
Release date:2021-06-02
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors
To Be Published
5W2E
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BU of 5w2e by Molmil
HCV NS5B RNA-dependent RNA polymerase in complex with non-nucleoside inhibitor MK-8876
Descriptor: 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide, Genome polyprotein
Authors:Lesburg, C.A, Ummat, A.
Deposit date:2017-06-06
Release date:2017-08-16
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Development of a New Structural Class of Broadly Acting HCV Non-Nucleoside Inhibitors Leading to the Discovery of MK-8876.
ChemMedChem, 12, 2017
6PYR
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BU of 6pyr by Molmil
Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one)
Descriptor: (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-07-30
Release date:2019-08-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow.
Bioorg.Med.Chem.Lett., 29, 2019
6PYS
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BU of 6pys by Molmil
Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one)
Descriptor: (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, GLYCEROL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-07-30
Release date:2019-08-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow.
Bioorg.Med.Chem.Lett., 29, 2019
6PU7
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BU of 6pu7 by Molmil
Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide)
Descriptor: Indoleamine 2,3-dioxygenase 1, N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lesburg, C.A.
Deposit date:2019-07-17
Release date:2019-12-04
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy.
Acs Med.Chem.Lett., 10, 2019

 

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