2VTG
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![BU of 2vtg by Molmil](/molmil-images/mine/2vtg) | Crystal Structure of Human Iba2, trigonal crystal form | Descriptor: | ACETATE ION, IONIZED CALCIUM-BINDING ADAPTER MOLECULE 2, ZINC ION | Authors: | Schulze, J.O, Quedenau, C, Roske, Y, Turnbull, A, Mueller, U, Heinemann, U, Buessow, K. | Deposit date: | 2008-05-15 | Release date: | 2009-07-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structural and Functional Characterization of Human Iba Proteins. FEBS J., 275, 2008
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5ACK
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![BU of 5ack by Molmil](/molmil-images/mine/5ack) | Human PDK1 Kinase Domain in Complex with Allosteric Compound 7 Bound to the PIF-Pocket | Descriptor: | 1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID, 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Kroon, E, Doemling, A, Biondi, R.M. | Deposit date: | 2015-08-17 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Discovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods. Angew.Chem.Int.Ed.Engl., 54, 2015
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2JJZ
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![BU of 2jjz by Molmil](/molmil-images/mine/2jjz) | Crystal Structure of Human Iba2, orthorhombic crystal form | Descriptor: | ACETATE ION, CHLORIDE ION, IONIZED CALCIUM-BINDING ADAPTER MOLECULE 2, ... | Authors: | Schulze, J.O, Quedenau, C, Roske, Y, Turnbull, A, Mueller, U, Heinemann, U, Buessow, K. | Deposit date: | 2008-05-15 | Release date: | 2009-07-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural and Functional Characterization of Human Iba Proteins. FEBS J., 275, 2008
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5LVP
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![BU of 5lvp by Molmil](/molmil-images/mine/5lvp) | Human PDK1 Kinase Domain in Complex with an HM-Peptide Bound to the PIF-Pocket | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chem Biol, 23, 2016
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4A07
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![BU of 4a07 by Molmil](/molmil-images/mine/4a07) | Human PDK1 Kinase Domain in Complex with Allosteric Activator PS171 Bound to the PIF-Pocket | Descriptor: | (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL-2-YL)BUTANOIC ACID, 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Lopez-Garcia, L.A, Froehner, W, Zhang, H, Navratil, J, Hindie, V, Zeuzem, S, Alzari, P.M, Neimanis, S, Engel, M, Biondi, R.M. | Deposit date: | 2011-09-08 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Allosteric Regulation of Protein Kinase Pkczeta by the N-Terminal C1 Domain and Small Compounds to the Pif-Pocket. Chem.Biol., 18, 2011
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4A06
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![BU of 4a06 by Molmil](/molmil-images/mine/4a06) | Human PDK1 Kinase Domain in Complex with Allosteric Activator PS114 Bound to the PIF-Pocket | Descriptor: | (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid, 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Lopez-Garcia, L.A, Froehner, W, Zhang, H, Navratil, J, Hindie, V, Zeuzem, S, Alzari, P.M, Neimanis, S, Engel, M, Biondi, R.M. | Deposit date: | 2011-09-08 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Allosteric Regulation of Protein Kinase Pkczeta by the N-Terminal C1 Domain and Small Compounds to the Pif-Pocket. Chem.Biol., 18, 2011
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4AW1
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![BU of 4aw1 by Molmil](/molmil-images/mine/4aw1) | Human PDK1 Kinase Domain in Complex with Allosteric Compound PS210 Bound to the PIF-Pocket | Descriptor: | 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | Authors: | Schulze, J.O, Busschots, K, Lopez-Garcia, L.A, Lammi, C, Stroba, A, Zeuzem, S, Piiper, A, Alzari, P.M, Neimanis, S, Arencibia, J.M, Engel, M, Biondi, R.M. | Deposit date: | 2012-05-30 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Substrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site. Chem.Biol., 19, 2012
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4CT1
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![BU of 4ct1 by Molmil](/molmil-images/mine/4ct1) | Human PDK1-PKCzeta Kinase Chimera in Complex with Allosteric Compound PS315 Bound to the PIF-Pocket | Descriptor: | (2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid, 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Zhang, H, Lopez-Garcia, L.A, Biondi, R.M. | Deposit date: | 2014-03-11 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular Mechanism of Regulation of the Atypical Protein Kinase C by N-Terminal Domains and an Allosteric Small Compound. Chem.Biol., 21, 2014
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4CT2
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![BU of 4ct2 by Molmil](/molmil-images/mine/4ct2) | Human PDK1-PKCzeta Kinase Chimera | Descriptor: | 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, DITHIANE DIOL, ... | Authors: | Schulze, J.O, Zhang, H, Lopez-Garcia, L.A, Biondi, R.M. | Deposit date: | 2014-03-11 | Release date: | 2014-05-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Molecular Mechanism of Regulation of the Atypical Protein Kinase C by N-Terminal Domains and an Allosteric Small Compound. Chem.Biol., 21, 2014
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2CFB
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![BU of 2cfb by Molmil](/molmil-images/mine/2cfb) | Glutamate-1-semialdehyde 2,1-Aminomutase from Thermosynechococcus elongatus | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE | Authors: | Schulze, J.O, Schubert, W.-D, Moser, J, Jahn, D, Heinz, D.W. | Deposit date: | 2006-02-17 | Release date: | 2006-03-29 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Evolutionary Relationship between Initial Enzymes of Tetrapyrrole Biosynthesis J.Mol.Biol., 358, 2006
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5LVL
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![BU of 5lvl by Molmil](/molmil-images/mine/5lvl) | Human PDK1 Kinase Domain in Complex with Compound PS653 Bound to the ATP-Binding Site | Descriptor: | 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE, 3-phosphoinositide-dependent protein kinase 1, DIMETHYL SULFOXIDE, ... | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chem Biol, 23, 2016
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5LVO
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![BU of 5lvo by Molmil](/molmil-images/mine/5lvo) | Human PDK1 Kinase Domain in Complex with Allosteric Compound PSE10 Bound to the PIF-Pocket | Descriptor: | 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate, 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chem Biol, 23, 2016
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5LVN
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![BU of 5lvn by Molmil](/molmil-images/mine/5lvn) | Human PDK1 Kinase Domain in Complex with Adenosine Bound to the ATP-Binding Site | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, ADENOSINE, CHLORIDE ION, ... | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.379 Å) | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chem Biol, 23, 2016
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5LVM
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![BU of 5lvm by Molmil](/molmil-images/mine/5lvm) | Human PDK1 Kinase Domain in Complex with Adenine Bound to the ATP-Binding Site | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, ADENINE, DITHIANE DIOL | Authors: | Schulze, J.O, Saladino, G, Busschots, K, Neimanis, S, Suess, E, Odadzic, D, Zeuzem, S, Hindie, V, Herbrand, A.K, Lisa, M.N, Alzari, P.M, Gervasio, F.L, Biondi, R.M. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Bidirectional Allosteric Communication between the ATP-Binding Site and the Regulatory PIF Pocket in PDK1 Protein Kinase. Cell Chem Biol, 23, 2016
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4AW0
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![BU of 4aw0 by Molmil](/molmil-images/mine/4aw0) | Human PDK1 Kinase Domain in Complex with Allosteric Compound PS182 Bound to the PIF-Pocket | Descriptor: | 3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, DIMETHYL SULFOXIDE, ... | Authors: | Schulze, J.O, Busschots, K, Lopez-Garcia, L.A, Lammi, C, Stroba, A, Zeuzem, S, Piiper, A, Alzari, P.M, Neimanis, S, Arencibia, J.M, Engel, M, Biondi, R.M. | Deposit date: | 2012-05-30 | Release date: | 2012-10-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Substrate-Selective Inhibition of Protein Kinase Pdk1 by Small Compounds that Bind to the Pif-Pocket Allosteric Docking Site. Chem.Biol., 19, 2012
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4C0T
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![BU of 4c0t by Molmil](/molmil-images/mine/4c0t) | |
2CFO
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![BU of 2cfo by Molmil](/molmil-images/mine/2cfo) | Non-Discriminating Glutamyl-tRNA Synthetase from Thermosynechococcus elongatus in Complex with Glu | Descriptor: | GLUTAMIC ACID, GLUTAMYL-TRNA SYNTHETASE | Authors: | Schulze, J.O, Nickel, D, Schubert, W.-D, Jahn, D, Heinz, D.W. | Deposit date: | 2006-02-22 | Release date: | 2006-08-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Crystal Structure of a Non-Discriminating Glutamyl- tRNA Synthetase. J.Mol.Biol., 361, 2006
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8A0C
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![BU of 8a0c by Molmil](/molmil-images/mine/8a0c) | Capsular polysaccharide synthesis multienzyme in complex with CMP | Descriptor: | Bcs3, CYTIDINE-5'-MONOPHOSPHATE, GLYCEROL, ... | Authors: | Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T. | Deposit date: | 2022-05-27 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol., 19, 2023
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8A0M
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![BU of 8a0m by Molmil](/molmil-images/mine/8a0m) | Capsular polysaccharide synthesis multienzyme in complex with capsular polymer fragment | Descriptor: | Bcs3, MAGNESIUM ION, beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate | Authors: | Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T. | Deposit date: | 2022-05-29 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol., 19, 2023
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8QOY
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![BU of 8qoy by Molmil](/molmil-images/mine/8qoy) | Capsular polysaccharide synthesis multienzyme of Actinobacillus Pleuropneumoniae serotype 3 | Descriptor: | SULFATE ION, TagF-like capsule polymerase Cps3D, ZINC ION | Authors: | Di Domenico, V, Litschko, C, Schulze, J, Bethe, A, Cifuente, J.O, Marina, A, Budde, I, Mast, T.A, Sulewska, M, Berger, M, Buettner, F, Gerardy-Schahn, R, Fiebig, T, Guerin, M.E. | Deposit date: | 2023-09-29 | Release date: | 2024-07-03 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Transition transferases prime bacterial capsule polymerization. Nat.Chem.Biol., 2024
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3FK3
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![BU of 3fk3 by Molmil](/molmil-images/mine/3fk3) | Structure of the Yeats Domain, Yaf9 | Descriptor: | Protein AF-9 homolog | Authors: | Wang, A.Y, Schulze, J.M, Skordalakes, E, Berger, J.M, Rine, J, Kobor, M.S. | Deposit date: | 2008-12-15 | Release date: | 2009-10-27 | Last modified: | 2021-03-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Asf1-like structure of the conserved Yaf9 YEATS domain and role in H2A.Z deposition and acetylation Proc.Natl.Acad.Sci.USA, 106, 2009
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5MRD
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![BU of 5mrd by Molmil](/molmil-images/mine/5mrd) | Human PDK1-PKCiota Kinase Chimera in Complex with Allosteric Compound PS267 Bound to the PIF-Pocket | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-phosphoinositide-dependent protein kinase 1, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Arencibia, J.M, Froehner, W, Krupa, M, Pastor-Flores, D, Merker, P, Oellerich, T, Neimanis, S, Schmithals, C, Koeberle, V, Suess, E, Zeuzem, S, Stark, H, Piiper, A, Odadzic, D, Schulze, J.O, Biondi, R.M. | Deposit date: | 2016-12-22 | Release date: | 2017-01-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | An Allosteric Inhibitor Scaffold Targeting the PIF-Pocket of Atypical Protein Kinase C Isoforms. ACS Chem. Biol., 12, 2017
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2BWO
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![BU of 2bwo by Molmil](/molmil-images/mine/2bwo) | 5-Aminolevulinate Synthase from Rhodobacter capsulatus in complex with succinyl-CoA | Descriptor: | 5-AMINOLEVULINATE SYNTHASE, PYRIDOXAL-5'-PHOSPHATE, SUCCINYL-COENZYME A | Authors: | Astner, I, Schulze, J.O, van den Heuvel, J.J, Jahn, D, Schubert, W.-D, Heinz, D.W. | Deposit date: | 2005-07-15 | Release date: | 2005-09-27 | Last modified: | 2015-12-23 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of 5-Aminolevulinate Synthase, the First Enzyme of Heme Biosynthesis, and its Link to Xlsa in Humans. Embo J., 24, 2005
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2BWP
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![BU of 2bwp by Molmil](/molmil-images/mine/2bwp) | 5-Aminolevulinate Synthase from Rhodobacter capsulatus in complex with glycine | Descriptor: | 5-AMINOLEVULINATE SYNTHASE, ACETIC ACID, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE] | Authors: | Astner, I, Schulze, J.O, Van Den Heuvel, J.J, Jahn, D, Schubert, W.-D, Heinz, D.W. | Deposit date: | 2005-07-15 | Release date: | 2005-09-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structure of 5-Aminolevulinate Synthase, the First Enzyme of Heme Biosynthesis, and its Link to Xlsa in Humans. Embo J., 24, 2005
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2BWN
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![BU of 2bwn by Molmil](/molmil-images/mine/2bwn) | 5-Aminolevulinate Synthase from Rhodobacter capsulatus | Descriptor: | 5-AMINOLEVULINATE SYNTHASE, ACETIC ACID, CHLORIDE ION, ... | Authors: | Astner, I, Schulze, J.O, van den Heuvel, J.J, Jahn, D, Schubert, W.-D, Heinz, D.W. | Deposit date: | 2005-07-15 | Release date: | 2005-09-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal Structure of 5-Aminolevulinate Synthase, the First Enzyme of Heme Biosynthesis, and its Link to Xlsa in Humans. Embo J., 24, 2005
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