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7TL7
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BU of 7tl7 by Molmil
1.90A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Sa-D2)
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, IMIDAZOLE, SODIUM ION, ...
Authors:Liu, L, Lovell, S, Battaile, K.P, Dranchak, P, Queme, B, Aitha, M, van Neer, R.H.P, Kimura, H, Katho, T, Suga, H, Inglese, J.
Deposit date:2022-01-18
Release date:2022-08-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Serum-Stable and Selective Backbone-N-Methylated Cyclic Peptides That Inhibit Prokaryotic Glycolytic Mutases.
Acs Chem.Biol., 17, 2022
7TL8
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BU of 7tl8 by Molmil
1.95A resolution structure of independent phosphoglycerate mutase from S. aureus in complex with a macrocyclic peptide inhibitor (Sa-D3)
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, MANGANESE (II) ION, Peptide Sa-D3
Authors:Liu, L, Lovell, S, Battaile, K.P, Dranchak, P, Queme, B, Aitha, M, van Neer, R.H.P, Kimura, H, Katho, T, Suga, H, Inglese, J.
Deposit date:2022-01-18
Release date:2022-08-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Serum-Stable and Selective Backbone-N-Methylated Cyclic Peptides That Inhibit Prokaryotic Glycolytic Mutases.
Acs Chem.Biol., 17, 2022
3U2Z
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BU of 3u2z by Molmil
Activator-Bound Structure of Human Pyruvate Kinase M2
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one, Pyruvate kinase isozymes M1/M2, ...
Authors:Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Inglese, J, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2011-10-04
Release date:2012-09-12
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis.
Nat.Chem.Biol., 8, 2012
4E5D
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BU of 4e5d by Molmil
2.2A resolution structure of a firefly luciferase-benzothiazole inhibitor complex
Descriptor: 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole, Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Throne, N, Shen, M, Auld, D.S, Inglese, J.
Deposit date:2012-03-14
Release date:2012-09-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.
Chem.Biol., 19, 2012
7KNG
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BU of 7kng by Molmil
2.10A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-2 Y7F)
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, DTY-ASP-TYR-PRO-GLY-ASP-PHE-CYS-TYR-LEU-TYR-GLY-THR-CYS, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J.
Deposit date:2020-11-04
Release date:2021-04-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases.
J.Biol.Chem., 296, 2021
7KNF
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BU of 7knf by Molmil
1.80A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-1 NHOH)
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, DTY-ASP-TYR-PRO-GLY-ASP-HIS-CYS-TYR-LEU-TYR-GLY-THR, SODIUM ION, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Weidmann, M, Dranchak, P, Aitha, M, Queme, B, Collmus, C.D, Kanter, L, Lamy, L, Tao, D, Rai, G, Suga, H, Inglese, J.
Deposit date:2020-11-04
Release date:2021-04-07
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-activity relationship of ipglycermide binding to phosphoglycerate mutases.
J.Biol.Chem., 296, 2021
3ME3
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BU of 3me3 by Molmil
Activator-Bound Structure of Human Pyruvate Kinase M2
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline, Pyruvate kinase isozymes M1/M2, ...
Authors:Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2010-03-31
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis.
Nat.Chem.Biol., 8, 2012
3RIX
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BU of 3rix by Molmil
1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex
Descriptor: (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one, Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Lopez, P.C, Auld, D.S, Schultz, P.J, MacArthur, R, Shen, M, Tamayo, G, Inglese, J, Sherman, D.H.
Deposit date:2011-04-14
Release date:2011-12-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors.
Chem.Biol., 18, 2011
5KGN
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BU of 5kgn by Molmil
1.95A resolution structure of independent phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (2d)
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, GLYCEROL, ...
Authors:Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J.
Deposit date:2016-06-13
Release date:2017-04-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
5KGM
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BU of 5kgm by Molmil
2.95A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (monoclinic form)
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ...
Authors:Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J.
Deposit date:2016-06-13
Release date:2017-04-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
5KGL
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BU of 5kgl by Molmil
2.45A resolution structure of Apo independent phosphoglycerate mutase from C. elegans (orthorhombic form)
Descriptor: 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, CHLORIDE ION, MANGANESE (II) ION, ...
Authors:Lovell, S, Mehzabeen, N, Battaile, K.P, Yu, H, Dranchak, P, MacArthur, R, Li, Z, Carlow, T, Suga, H, Inglese, J.
Deposit date:2016-06-13
Release date:2017-04-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases.
Nat Commun, 8, 2017
3GQY
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BU of 3gqy by Molmil
Activator-Bound Structure of Human Pyruvate Kinase M2
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine, L(+)-TARTARIC ACID, ...
Authors:Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2009-03-24
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Activator-Bound Structures of Human Pyruvate Kinase M2
to be published
3GR4
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BU of 3gr4 by Molmil
Activator-Bound Structure of Human Pyruvate Kinase M2
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2009-03-24
Release date:2009-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Activator-Bound Structures of Human Pyruvate Kinase M2
to be published
3H6O
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BU of 3h6o by Molmil
Activator-Bound Structure of Human Pyruvate Kinase M2
Descriptor: 1,6-di-O-phosphono-beta-D-fructofuranose, 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one, Pyruvate kinase isozymes M1/M2, ...
Authors:Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2009-04-23
Release date:2009-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Activator-Bound Structures of Human Pyruvate Kinase M2
to be published
3IES
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BU of 3ies by Molmil
Firefly luciferase inhibitor complex
Descriptor: 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine, Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
3IER
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BU of 3ier by Molmil
Firefly luciferase apo structure (P41 form) with PEG 400 bound
Descriptor: Luciferin 4-monooxygenase, TETRAETHYLENE GLYCOL
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
3IEP
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BU of 3iep by Molmil
Firefly luciferase apo structure (P41 form)
Descriptor: Luciferin 4-monooxygenase
Authors:Lovell, S, Battaile, K.P, Auld, D.S, Thorne, N, Lea, W.A, Maloney, D.J, Shen, M, Raj, G, Thomas, C.J, Simeonov, A, Hanzlik, R.P, Inglese, J.
Deposit date:2009-07-23
Release date:2010-02-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc.Natl.Acad.Sci.USA, 107, 2010
1GRC
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BU of 1grc by Molmil
CRYSTAL STRUCTURE OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE FROM ESCHERICHIA COLI AT 3.0 ANGSTROMS RESOLUTION: A TARGET ENZYME FOR CHEMOTHERAPY
Descriptor: GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION
Authors:Chen, P, Wilson, I.A.
Deposit date:1992-07-21
Release date:1993-10-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of glycinamide ribonucleotide transformylase from Escherichia coli at 3.0 A resolution. A target enzyme for chemotherapy.
J.Mol.Biol., 227, 1992
1BAK
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BU of 1bak by Molmil
SIGNAL TRANSDUCTION PLECKSTRIN HOMOLOGY DOMAIN OF G-PROTEIN COUPLED RECEPTOR KINASE 2 (BETA-ADRENERGIC RECEPTOR KINASE 1), C-TERMINAL EXTENDED, NMR, 20 STRUCTURES
Descriptor: G-PROTEIN COUPLED RECEPTOR KINASE 2
Authors:Fushman, D, Cowburn, D.
Deposit date:1997-11-21
Release date:1998-02-25
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:The solution structure and dynamics of the pleckstrin homology domain of G protein-coupled receptor kinase 2 (beta-adrenergic receptor kinase 1). A binding partner of Gbetagamma subunits.
J.Biol.Chem., 273, 1998
2PU4
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BU of 2pu4 by Molmil
AmpC beta-lacamase with bound covalent oxadiazole inhibitor
Descriptor: Beta-lactamase, DIMETHYL SULFOXIDE, SULFATE ION, ...
Authors:Babaoglu, K, Shoichet, B.K.
Deposit date:2007-05-08
Release date:2008-04-15
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
2PU2
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BU of 2pu2 by Molmil
AmpC beta-lactamase with bound Phthalamide inhibitor
Descriptor: 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID, Beta-lactamase, PHOSPHATE ION
Authors:Babaoglu, K, Shoichet, B.K.
Deposit date:2007-05-08
Release date:2008-04-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
2R9X
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BU of 2r9x by Molmil
AmpC beta-lactamase with bound Phthalamide inhibitor
Descriptor: 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, DIMETHYL SULFOXIDE, ...
Authors:Babaoglu, K, Shoichet, B.K.
Deposit date:2007-09-13
Release date:2008-04-15
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
2R9W
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BU of 2r9w by Molmil
AmpC beta-lactamase with bound Phthalamide inhibitor
Descriptor: 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Beta-lactamase, PHOSPHATE ION
Authors:Babaoglu, K, Shoichet, B.K.
Deposit date:2007-09-13
Release date:2008-04-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.
J.Med.Chem., 51, 2008
2GAR
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BU of 2gar by Molmil
A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE
Descriptor: GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION
Authors:Su, Y, Yamashita, M.M, Greasley, S.E, Mullen, C.A, Shim, J.H, Jennings, P.A, Benkovic, S.J, Wilson, I.A.
Deposit date:1998-05-13
Release date:1998-08-12
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A.
J.Mol.Biol., 281, 1998
1GAR
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BU of 1gar by Molmil
TOWARDS STRUCTURE-BASED DRUG DESIGN: CRYSTAL STRUCTURE OF A MULTISUBSTRATE ADDUCT COMPLEX OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE AT 1.96 ANGSTROMS RESOLUTION
Descriptor: GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
Authors:Wilson, I.A, Klein, C, Chen, P, Arevalo, J.H.
Deposit date:1994-12-08
Release date:1995-07-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Towards structure-based drug design: crystal structure of a multisubstrate adduct complex of glycinamide ribonucleotide transformylase at 1.96 A resolution.
J.Mol.Biol., 249, 1995

 

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