7LY8
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![BU of 7ly8 by Molmil](/molmil-images/mine/7ly8) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-03-06 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. To be Published
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7ME8
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![BU of 7me8 by Molmil](/molmil-images/mine/7me8) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the beta-site, sodium ion at the metal coordination site and dual beta-Q114 rotamer conformation at 1.60 Angstrom resolution | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-04-06 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the beta-site, sodium ion at the metal coordination site and dual beta-Q114 rotamer conformation at 1.60 Angstrom resolution. To be Published
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7MT4
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![BU of 7mt4 by Molmil](/molmil-images/mine/7mt4) | Crystal structure of tryptophan Synthase in complex with F9, NH4+, pH7.8 - alpha aminoacrylate form - E(A-A) | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, AMMONIUM ION, ... | Authors: | Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J. | Deposit date: | 2021-05-12 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate. Proc.Natl.Acad.Sci.USA, 119, 2022
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7MT5
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![BU of 7mt5 by Molmil](/molmil-images/mine/7mt5) | Crystal structure of tryptophan synthase in complex with F9, Cs+, pH7.8 - alpha aminoacrylate form - E(A-A) | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, CESIUM ION, ... | Authors: | Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J. | Deposit date: | 2021-05-12 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate. Proc.Natl.Acad.Sci.USA, 119, 2022
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7MT6
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![BU of 7mt6 by Molmil](/molmil-images/mine/7mt6) | Crystal structure of tryptophan synthase in complex with F9, Cs+, benzimidazole, pH7.8 - alpha aminoacrylate form - E(A-A)(BZI) | Descriptor: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ... | Authors: | Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J. | Deposit date: | 2021-05-12 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate. Proc.Natl.Acad.Sci.USA, 119, 2022
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7MRJ
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![BU of 7mrj by Molmil](/molmil-images/mine/7mrj) | Crystal structure of a novel ubiquitin-like TINCR | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Forouhar, F, Morgado-Palacin, L, Brown, J.A, Martinez, T, Pedrero, J.M.G, Reglero, C, Chaudhry, I, Vaughan, J, Rodriguez-Perales, S, Allonca, E, Granda-Diaz, R, Quinn, S.A, Fernandez, A.F, Fraga, M.F, Kim, A.L, Santos-Juanes, J, Owens, D.M, Rodrigo, J.P, Saghatelian, A, Ferrando, A.A. | Deposit date: | 2021-05-07 | Release date: | 2022-03-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | The TINCR ubiquitin-like microprotein is a tumor suppressor in squamous cell carcinoma. Nat Commun, 14, 2023
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7LTE
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![BU of 7lte by Molmil](/molmil-images/mine/7lte) | Structure of the alpha-N-methyltransferase (SonM) and RiPP precursor (SonA) heteromeric complex (with SAH) | Descriptor: | LigA domain-containing protein, S-ADENOSYL-L-HOMOCYSTEINE, TP-methylase family protein | Authors: | Miller, F.S, Crone, K.K, Jensen, M.R, Shaw, S, Harcombe, W.R, Elias, M, Freeman, M.F. | Deposit date: | 2021-02-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformational rearrangements enable iterative backbone N-methylation in RiPP biosynthesis. Nat Commun, 12, 2021
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7LTC
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![BU of 7ltc by Molmil](/molmil-images/mine/7ltc) | Structure of the alpha-N-methyltransferase (SonM) and RiPP precursor (SonA) heteromeric complex (no cofactor) | Descriptor: | LigA domain-containing protein, TP-methylase family protein | Authors: | Miller, F.S, Crone, K.K, Jensen, M.R, Shaw, S, Harcombe, W.R, Elias, M, Freeman, M.F. | Deposit date: | 2021-02-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Conformational rearrangements enable iterative backbone N-methylation in RiPP biosynthesis. Nat Commun, 12, 2021
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7LTF
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![BU of 7ltf by Molmil](/molmil-images/mine/7ltf) | Structure of the alpha-N-methyltransferase (SonM mutant Y58F) and RiPP precursor (SonA) heteromeric complex (no cofactor) | Descriptor: | LigA domain-containing protein, TP-methylase family protein | Authors: | Miller, F.S, Crone, K.K, Jensen, M.R, Shaw, S, Harcombe, W.R, Elias, M, Freeman, M.F. | Deposit date: | 2021-02-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Conformational rearrangements enable iterative backbone N-methylation in RiPP biosynthesis. Nat Commun, 12, 2021
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7LTR
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![BU of 7ltr by Molmil](/molmil-images/mine/7ltr) | Structure of the heteromeric complex between the alpha-N-methyltransferase (SonM) and a truncated construct of the RiPP precursor (SonA) (with SAM) | Descriptor: | GLYCEROL, LigA domain-containing protein, S-ADENOSYLMETHIONINE, ... | Authors: | Miller, F.S, Crone, K.K, Jensen, M.R, Shaw, S, Harcombe, W.R, Elias, M, Freeman, M.F. | Deposit date: | 2021-02-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Conformational rearrangements enable iterative backbone N-methylation in RiPP biosynthesis. Nat Commun, 12, 2021
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7LTH
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![BU of 7lth by Molmil](/molmil-images/mine/7lth) | Structure of the alpha-N-methyltransferase (SonM mutant Y93F) and RiPP precursor (SonA) heteromeric complex (no cofactor) | Descriptor: | LigA domain-containing protein, TP-methylase family protein | Authors: | Miller, F.S, Crone, K.K, Jensen, M.R, Shaw, S, Harcombe, W.R, Elias, M, Freeman, M.F. | Deposit date: | 2021-02-19 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational rearrangements enable iterative backbone N-methylation in RiPP biosynthesis. Nat Commun, 12, 2021
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7LTS
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![BU of 7lts by Molmil](/molmil-images/mine/7lts) | Structure of the alpha-N-methyltransferase (SonM mutant R67A) and RiPP precursor (SonA) heteromeric complex (with SAH) | Descriptor: | LigA domain-containing protein, S-ADENOSYL-L-HOMOCYSTEINE, TP-methylase family protein | Authors: | Miller, F.S, Crone, K.K, Jensen, M.R, Shaw, S, Harcombe, W.R, Elias, M, Freeman, M.F. | Deposit date: | 2021-02-20 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Conformational rearrangements enable iterative backbone N-methylation in RiPP biosynthesis. Nat Commun, 12, 2021
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7M2L
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![BU of 7m2l by Molmil](/molmil-images/mine/7m2l) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.60 Angstrom resolution. Two of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-03-16 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.60 Angstrom resolution. To be Published
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7M3S
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![BU of 7m3s by Molmil](/molmil-images/mine/7m3s) | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring | Descriptor: | 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J. | Deposit date: | 2021-03-18 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. To be Published
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4UWV
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![BU of 4uwv by Molmil](/molmil-images/mine/4uwv) | Lysozyme soaked with a ruthenium based CORM with a pyridine ligand (complex 8) | Descriptor: | CARBON MONOXIDE, CHLORIDE ION, LYSOZYME C, ... | Authors: | Santos, M.F.A, Mukhopadhyay, A, Romao, M.J, Romao, C.C, Santos-Silva, T. | Deposit date: | 2014-08-14 | Release date: | 2014-12-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | A Contribution to the Rational Design of Ru(Co)3Cl2L Complexes for in Vivo Delivery of Co. Dalton Trans, 44, 2015
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4UWU
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![BU of 4uwu by Molmil](/molmil-images/mine/4uwu) | Lysozyme soaked with a ruthenium based CORM with a pyridine ligand (complex 7) | Descriptor: | CARBON MONOXIDE, CHLORIDE ION, FORMIC ACID, ... | Authors: | Santos, M.F.A, Mukhopadhyay, A, Romao, M.J, Romao, C.C, Santos-Silva, T. | Deposit date: | 2014-08-14 | Release date: | 2014-12-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A Contribution to the Rational Design of Ru(Co)3Cl2L Complexes for in Vivo Delivery of Co. Dalton Trans, 44, 2015
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1AIX
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![BU of 1aix by Molmil](/molmil-images/mine/1aix) | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROVAL | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ... | Authors: | Skordalakes, E, Dodson, G, Elgendy, S, Goodwin, C.A, Green, D, Tyrrel, R, Scully, M.F, Freyssinet, J, Kakkar, V.V, Deadman, J. | Deposit date: | 1997-04-30 | Release date: | 1997-10-15 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The refined 1.9-A X-ray crystal structure of D-Phe-Pro-Arg chloromethylketone-inhibited human alpha-thrombin: structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships. Protein Sci., 1, 1992
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8IFU
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![BU of 8ifu by Molmil](/molmil-images/mine/8ifu) | HcCCR in NaCl | Descriptor: | (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, HcCCR, RETINAL, ... | Authors: | Zhang, M.F. | Deposit date: | 2023-02-19 | Release date: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (2.37 Å) | Cite: | Structure of HcCCR To Be Published
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830C
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![BU of 830c by Molmil](/molmil-images/mine/830c) | COLLAGENASE-3 (MMP-13) COMPLEXED TO A SULPHONE-BASED HYDROXAMIC ACID | Descriptor: | 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, MMP-13, ... | Authors: | Lovejoy, B, Welch, A, Carr, S, Luong, C, Broka, C, Hendricks, R.T, Campbell, J, Walker, K, Martin, R, Van Wart, H, Browner, M.F. | Deposit date: | 1998-08-06 | Release date: | 1999-08-06 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of MMP-1 and -13 reveal the structural basis for selectivity of collagenase inhibitors. Nat.Struct.Biol., 6, 1999
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1HKM
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![BU of 1hkm by Molmil](/molmil-images/mine/1hkm) | High resolution crystal structure of human chitinase in complex with demethylallosamidin | Descriptor: | 2-acetamido-2-deoxy-beta-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-allopyranose, CHITOTRIOSIDASE, METHYL N-ACETYL ALLOSAMINE | Authors: | Rao, F.V, Houston, D.R, Boot, R.G, Aerts, J.M.F.G, Sakuda, S, Van Aalten, D.M.F. | Deposit date: | 2003-03-10 | Release date: | 2004-03-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase J.Biol.Chem., 278, 2003
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1HKK
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![BU of 1hkk by Molmil](/molmil-images/mine/1hkk) | High resoultion crystal structure of human chitinase in complex with allosamidin | Descriptor: | 2-acetamido-2-deoxy-beta-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-allopyranose, ALLOSAMIZOLINE, CHITOTRIOSIDASE-1, ... | Authors: | Rao, F.V, Houston, D.R, Boot, R.G, Aerts, J.M.F.G, Sakuda, S, Van Aalten, D.M.F. | Deposit date: | 2003-03-10 | Release date: | 2004-03-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase. J.Biol.Chem., 278, 2003
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1GUV
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![BU of 1guv by Molmil](/molmil-images/mine/1guv) | Structure of human chitotriosidase | Descriptor: | 1,2-ETHANEDIOL, CHITOTRIOSIDASE | Authors: | Von Moeller, H, Houston, D, Boot, R.G, Aerts, J.M.F.G, Van Aalten, D.M.F. | Deposit date: | 2002-01-31 | Release date: | 2003-03-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of Human Chitotriosidase - Implications for Specific Inhibitor Design and Function of Mammalian Chitinase-Like Lectins J.Biol.Chem., 277, 2002
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1HKI
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![BU of 1hki by Molmil](/molmil-images/mine/1hki) | Crystal structure of human chitinase in complex with glucoallosamidin B | Descriptor: | 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHITOTRIOSIDASE, METHYL N-ACETYL ALLOSAMINE | Authors: | Rao, F.V, Houston, D.R, Boot, R.G, Aerts, J.M.F.G, Sakuda, S, Van Aalten, D.M.F. | Deposit date: | 2003-03-10 | Release date: | 2004-03-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase J.Biol.Chem., 278, 2003
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1HKJ
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![BU of 1hkj by Molmil](/molmil-images/mine/1hkj) | Crystal structure of human chitinase in complex with methylallosamidin | Descriptor: | 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-allopyranose, ALLOSAMIZOLINE, CHITOTRIOSIDASE | Authors: | Rao, F.V, Houston, D.R, Boot, R.G, Aerts, J.M.F.G, Sakuda, S, Van Aalten, D.M.F. | Deposit date: | 2003-03-10 | Release date: | 2004-03-11 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase J.Biol.Chem., 278, 2003
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2MWK
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![BU of 2mwk by Molmil](/molmil-images/mine/2mwk) | Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1, Ser3, and Ser14 | Descriptor: | Exoglucanase 1, alpha-D-mannopyranose | Authors: | Happs, R.M, Chen, L, Resch, M.G, Davis, M.F, Beckham, G.T, Tan, Z, Crowley, M.F. | Deposit date: | 2014-11-12 | Release date: | 2015-09-02 | Last modified: | 2020-07-29 | Method: | SOLUTION NMR | Cite: | O-glycosylation effects on family 1 carbohydrate-binding module solution structures. Febs J., 282, 2015
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