3FKL
 
 | | P38 kinase crystal structure in complex with RO9552 | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]benzamide | | Authors: | Kuglstatter, A, Ghate, M. | | Deposit date: | 2008-12-17 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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3FKO
 | | P38 kinase crystal structure in complex with RO3668 | | Descriptor: | 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Knapp, M. | | Deposit date: | 2008-12-17 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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3FL4
 | | P38 kinase crystal structure in complex with RO5634 | | Descriptor: | 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Knapp, M. | | Deposit date: | 2008-12-18 | | Release date: | 2009-12-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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2K0Y
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3FSK
 | | P38 kinase crystal structure in complex with RO6257 | | Descriptor: | 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14 | | Authors: | Kuglstatter, A, Bertrand, J, Takahara, P, Villasenor, A. | | Deposit date: | 2009-01-09 | | Release date: | 2009-12-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity
To be Published
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2KOO
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2KOP
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2KG6
 | | Solution Structure of the acetyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor | | Descriptor: | Actinorhodin polyketide synthase acyl carrier protein, THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER | | Authors: | Crump, M.P, Evans, S.E, Eliza, P, Christopher, W. | | Deposit date: | 2009-03-06 | | Release date: | 2009-04-14 | | Last modified: | 2024-10-09 | | Method: | SOLUTION NMR | | Cite: | Probing the Interactions of Early Polyketide Intermediates with the Actinorhodin ACP from S. coelicolor A3(2).
J.Mol.Biol., 389, 2009
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2KOR
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2KOQ
 | | NMR solution structures of 3-hydroxyoctanoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase | | Descriptor: | Acyl carrier protein, S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate | | Authors: | Ploskon, E, Arthur, C.J, Kanari, A.J, Crump, M.P. | | Deposit date: | 2009-09-29 | | Release date: | 2010-08-18 | | Last modified: | 2024-10-30 | | Method: | SOLUTION NMR | | Cite: | Recognition of intermediate functionality by acyl carrier protein over a complete cycle of fatty acid biosynthesis
Chem.Biol., 17, 2010
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1NX9
 | | Acetobacter turbidans alpha-amino acid ester hydrolase S205A mutant complexed with ampicillin | | Descriptor: | (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID, GLYCEROL, alpha-amino acid ester hydrolase | | Authors: | Barends, T.R.M, Polderman-Tijmes, J.J, Jekel, P.A, Janssen, D.B, Dijkstra, B.W. | | Deposit date: | 2003-02-10 | | Release date: | 2004-03-09 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Acetobacter turbidans {alpha}-Amino Acid Ester Hydrolase: HOW A SINGLE MUTATION IMPROVES AN ANTIBIOTIC-PRODUCING ENZYME.
J.Biol.Chem., 281, 2006
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5F16
 | | CTA-modified hen egg-white lysozyme | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | McGlone, C, Nix, J.C, Page, R.C. | | Deposit date: | 2015-11-30 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Investigating the Impact of Polymer Functional Groups on the Stability and Activity of Lysozyme-Polymer Conjugates.
Biomacromolecules, 17, 2016
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5F14
 | | Structure of native hen egg-white lysozyme | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | | Authors: | McGlone, C, Nix, J.C, Page, R.C. | | Deposit date: | 2015-11-30 | | Release date: | 2016-02-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.148 Å) | | Cite: | Investigating the Impact of Polymer Functional Groups on the Stability and Activity of Lysozyme-Polymer Conjugates.
Biomacromolecules, 17, 2016
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2WDS
 | | Crystal structure of the Streptomyces coelicolor H110A AcpS mutant in complex with cofactor CoA at 1.3 A | | Descriptor: | COENZYME A, HOLO-[ACYL-CARRIER-PROTEIN] SYNTHASE, MAGNESIUM ION | | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | | Deposit date: | 2009-03-26 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity.
Biochemistry, 50, 2011
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2WDO
 | | Crystal structure of the S. coelicolor AcpS in complex with acetyl- CoA at 1.5 A | | Descriptor: | ACETYL COENZYME *A, COENZYME A, GLYCEROL, ... | | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | | Deposit date: | 2009-03-25 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity.
Biochemistry, 50, 2011
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2WDY
 | | Crystal structure of the Streptomyces coelicolor D111A AcpS mutant in complex with cofactor CoA at 1.4 A | | Descriptor: | COENZYME A, HOLO-[ACYL-CARRIER-PROTEIN] SYNTHASE, MAGNESIUM ION, ... | | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | | Deposit date: | 2009-03-27 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity.
Biochemistry, 50, 2011
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8RQN
 | | Human thyroid hormone receptor beta ligand binding domain in complex with beta-selective agonist ALG-055009 | | Descriptor: | 6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione, Thyroid hormone receptor beta | | Authors: | Lammens, A, Maskos, K, Stoycheva, A.D, McGowan, D.C. | | Deposit date: | 2024-01-18 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Discovery and Preclinical Profile of ALG-055009, a Potent and Selective Thyroid Hormone Receptor Beta (THR-beta ) Agonist for the Treatment of MASH.
J.Med.Chem., 67, 2024
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8RQO
 | | Human thyroid hormone receptor alpha ligand binding domain in complex with beta-selective agonist ALG-055009 | | Descriptor: | 6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione, Isoform Alpha-1 of Thyroid hormone receptor alpha, SULFATE ION | | Authors: | Lammens, A, Maskos, K, Stoycheva, A.D, McGowan, D.C. | | Deposit date: | 2024-01-18 | | Release date: | 2024-09-11 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Discovery and Preclinical Profile of ALG-055009, a Potent and Selective Thyroid Hormone Receptor Beta (THR-beta ) Agonist for the Treatment of MASH.
J.Med.Chem., 67, 2024
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4D9L
 | | Fab structure of anti-HIV-1 gp120 V2 mAb 697 | | Descriptor: | Heavy chain of Fab fragment of anti-HIV1 gp120 V2 mAb 697, Light chain of Fab fragment of anti-HIV1 gp120 V2 mAb 697 | | Authors: | Pan, R.M, Kong, X.P. | | Deposit date: | 2012-01-11 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.485 Å) | | Cite: | Functional and immunochemical cross-reactivity of V2-specific monoclonal antibodies from HIV-1-infected individuals.
Virology, 427, 2012
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4CRP
 | | Solution structure of a TrkAIg2 domain construct for use in drug discovery | | Descriptor: | HIGH AFFINITY NERVE GROWTH FACTOR RECEPTOR | | Authors: | Shoemark, D.K, Fahey, M, Williams, C, Sessions, R.B, Crump, M.P, Allen-Birt, S.J. | | Deposit date: | 2014-02-28 | | Release date: | 2015-01-14 | | Last modified: | 2024-10-23 | | Method: | SOLUTION NMR | | Cite: | Design and Nuclear Magnetic Resonance (NMR) Structure Determination of the Second Extracellular Immunoglobulin Tyrosine Kinase a (Trkaig2) Domain Construct for Binding Site Elucidation in Drug Discovery
J.Med.Chem., 58, 2015
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4OCS
 | | Crystal structure of human Fab CAP256-VRC26.10, a potent V1V2-directed HIV-1 neutralizing antibody | | Descriptor: | CAP256-VRC26.10 heavy chain, CAP256-VRC26.10 light chain | | Authors: | Gorman, J, Doria-Rose, N.A, Schramm, C.A, Moore, P.L, Mascola, J.R, Shapiro, L, Morris, L, Kwong, P.D. | | Deposit date: | 2014-01-09 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Developmental pathway for potent V1V2-directed HIV-neutralizing antibodies.
Nature, 509, 2014
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4OCW
 | | Crystal structure of human Fab CAP256-VRC26.06, a potent V1V2-directed HIV-1 neutralizing antibody | | Descriptor: | CAP256-VRC26.06 heavy chain, CAP256-VRC26.06 light chain | | Authors: | Gorman, J, Doria-Rose, N.A, Schramm, C.A, Moore, P.L, Mascola, J.R, Shapiro, L, Morris, L, Kwong, P.D. | | Deposit date: | 2014-01-09 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | Developmental pathway for potent V1V2-directed HIV-neutralizing antibodies.
Nature, 509, 2014
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4OCR
 | | Crystal structure of human Fab CAP256-VRC26.01, a potent V1V2-directed HIV-1 neutralizing antibody | | Descriptor: | CAP256-VRC26.01 heavy chain, CAP256-VRC26.01 light chain | | Authors: | Gorman, J, Doria-Rose, N.A, Schramm, C.A, Moore, P.L, Mascola, J.R, Shapiro, L, Morris, L, Kwong, P.D. | | Deposit date: | 2014-01-09 | | Release date: | 2014-02-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Developmental pathway for potent V1V2-directed HIV-neutralizing antibodies.
Nature, 509, 2014
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4OD3
 | | Crystal structure of human Fab CAP256-VRC26.07, a potent V1V2-directed HIV-1 neutralizing antibody | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CAP256-VRC26.07 heavy chain, CAP256-VRC26.07 light chain, ... | | Authors: | Gorman, J, Doria-Rose, N.A, Schramm, C.A, Moore, P.L, Mascola, J.R, Shapiro, L, Morris, L, Kwong, P.D. | | Deposit date: | 2014-01-09 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.616 Å) | | Cite: | Developmental pathway for potent V1V2-directed HIV-neutralizing antibodies.
Nature, 509, 2014
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4ORG
 | | Crystal structure of human Fab CAP256-VRC26.04, a potent V1V2-directed HIV-1 neutralizing antibody | | Descriptor: | CAP256-VRC26.04 heavy chain, CAP256-VRC26.04 light chain | | Authors: | Gorman, J, Doria-Rose, N.A, Schramm, C.A, Moore, P.L, Mascola, J.R, Shapiro, L, Morris, L, Kwong, P.D. | | Deposit date: | 2014-02-11 | | Release date: | 2014-02-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.121 Å) | | Cite: | Developmental pathway for potent V1V2-directed HIV-neutralizing antibodies.
Nature, 509, 2014
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