6SAQ
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![BU of 6saq by Molmil](/molmil-images/mine/6saq) | wild-type NuoEF from Aquifex aeolicus bound to NADH-OH | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | Authors: | Gerhardt, S. | Deposit date: | 2019-07-17 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural Basis for Inhibition of ROS-Producing Respiratory Complex I by NADH-OH. Angew.Chem.Int.Ed.Engl., 2021
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2YIG
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![BU of 2yig by Molmil](/molmil-images/mine/2yig) | |
2JIH
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![BU of 2jih by Molmil](/molmil-images/mine/2jih) | Crystal Structure of Human ADAMTS-1 catalytic Domain and Cysteine- Rich Domain (complex-form) | Descriptor: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ADAMTS-1, CADMIUM ION, ... | Authors: | Gerhardt, S, Hassall, G, Hawtin, P, McCall, E, Flavell, L, Minshull, C, Hargreaves, D, Ting, A, Pauptit, R.A, Parker, A.E, Abbott, W.M. | Deposit date: | 2007-06-28 | Release date: | 2008-01-15 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structures of human ADAMTS-1 reveal a conserved catalytic domain and a disintegrin-like domain with a fold homologous to cysteine-rich domains. J. Mol. Biol., 373, 2007
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8RVC
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![BU of 8rvc by Molmil](/molmil-images/mine/8rvc) | Crystal structure of alpha keto acid C-methyl-transferases MrsA bound to ketoarginine | Descriptor: | 1,2-ETHANEDIOL, 2-ketoarginine methyltransferase, 5-[(diaminomethylidene)amino]-2-oxopentanoic acid, ... | Authors: | Gerhardt, S, Kemper, F, Andexer, J.N. | Deposit date: | 2024-02-01 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.969 Å) | Cite: | Structures and protein engineering of the alpha-keto acid C-methyltransferases SgvM and MrsA for rational substrate transfer. Chembiochem, 2024
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8RXF
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8RVS
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![BU of 8rvs by Molmil](/molmil-images/mine/8rvs) | |
8RWW
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![BU of 8rww by Molmil](/molmil-images/mine/8rww) | |
8R4Z
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![BU of 8r4z by Molmil](/molmil-images/mine/8r4z) | |
8RWM
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2VXS
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![BU of 2vxs by Molmil](/molmil-images/mine/2vxs) | Structure of IL-17A in complex with a potent, fully human neutralising antibody | Descriptor: | FAB FRAGMENT, INTERLEUKIN-17A, SULFATE ION | Authors: | Gerhardt, S, Hargreaves, D, Pauptit, R.A, Davies, R.A, Russell, C, Welsh, F, Tuske, S.J, Coales, S.J, Hamuro, Y, Needham, M.R.C, Langham, C, Barker, W, Bell, P, Aziz, A, Smith, M.J, Dawson, S, Abbott, W.M. | Deposit date: | 2008-07-09 | Release date: | 2009-07-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Structure of Il-17A in Complex with a Potent, Fully Human Neutralising Antibody. J.Mol.Biol., 394, 2009
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3Q2H
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![BU of 3q2h by Molmil](/molmil-images/mine/3q2h) | Adamts1 in complex with N-hydroxyformamide inhibitors of ADAM-TS4 | Descriptor: | A disintegrin and metalloproteinase with thrombospondin motifs 1, CADMIUM ION, MAGNESIUM ION, ... | Authors: | Gerhardt, S, Hargreaves, D. | Deposit date: | 2010-12-20 | Release date: | 2011-03-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis Bioorg.Med.Chem.Lett., 21, 2011
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3Q2G
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![BU of 3q2g by Molmil](/molmil-images/mine/3q2g) | Adamts1 in complex with a novel N-hydroxyformamide inhibitors | Descriptor: | A disintegrin and metalloproteinase with thrombospondin motifs 1, CADMIUM ION, MAGNESIUM ION, ... | Authors: | Gerhardt, S, Hargreaves, D. | Deposit date: | 2010-12-20 | Release date: | 2011-03-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The design and synthesis of novel N-hydroxyformamide inhibitors of ADAM-TS4 for the treatment of osteoarthritis Bioorg.Med.Chem.Lett., 21, 2011
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2V4B
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![BU of 2v4b by Molmil](/molmil-images/mine/2v4b) | Crystal Structure of Human ADAMTS-1 catalytic Domain and Cysteine- Rich Domain (apo-form) | Descriptor: | ADAMTS-1, CADMIUM ION, MAGNESIUM ION, ... | Authors: | Gerhardt, S, Hassall, G, Hawtin, P, McCall, E, Flavell, L, Minshull, C, Hargreaves, D, Ting, A, Pauptit, R.A, Parker, A.E, Abbott, W.M. | Deposit date: | 2007-06-28 | Release date: | 2008-01-15 | Last modified: | 2019-04-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structures of Human Adamts-1 Reveal a Conserved Catalytic Domain and a Disintegrin-Like Domain with a Fold Homologous to Cysteine-Rich Domains. J.Mol.Biol., 373, 2007
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6HL3
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![BU of 6hl3 by Molmil](/molmil-images/mine/6hl3) | wild-type NuoEF from Aquifex aeolicus - oxidized form bound to NAD+ | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-10 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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6HLM
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![BU of 6hlm by Molmil](/molmil-images/mine/6hlm) | Variant G129D of NuoEF from Aquifex aeolicus bound to NAD+ | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-11 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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6HL2
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![BU of 6hl2 by Molmil](/molmil-images/mine/6hl2) | wild-type NuoEF from Aquifex aeolicus - oxidized form | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-10 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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6HLJ
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![BU of 6hlj by Molmil](/molmil-images/mine/6hlj) | Variant G129S of NuoEF from Aquifex aeolicus - oxidized from | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-11 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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6HLA
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![BU of 6hla by Molmil](/molmil-images/mine/6hla) | wild-type NuoEF from Aquifex aeolicus - reduced form bound to NADH | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-11 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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6HL4
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![BU of 6hl4 by Molmil](/molmil-images/mine/6hl4) | wild-type NuoEF from Aquifex aeolicus - reduced form | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-10 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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6HLI
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![BU of 6hli by Molmil](/molmil-images/mine/6hli) | wild-type NuoEF from Aquifex aeolicus - reduced form bound to NAD+ | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ... | Authors: | Gerhardt, S, Friedrich, T, Einsle, O, Gnandt, E, Schulte, M, Fiegen, D. | Deposit date: | 2018-09-11 | Release date: | 2019-06-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | A mechanism to prevent production of reactive oxygen species by Escherichia coli respiratory complex I. Nat Commun, 10, 2019
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2BAL
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![BU of 2bal by Molmil](/molmil-images/mine/2bal) | p38alpha MAP kinase bound to pyrazoloamine | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE | Authors: | Gerhardt, S, Pauptit, R.A, Read, J, Tucker, J, Norman, R.A, Breed, J. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase. Biochemistry, 44, 2005
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2BAQ
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![BU of 2baq by Molmil](/molmil-images/mine/2baq) | p38alpha bound to Ro3201195 | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | Authors: | Gerhardt, S, Pauptit, R.A, Breed, J, Read, J, Tucker, J, Norman, R.A. | Deposit date: | 2005-10-14 | Release date: | 2005-12-06 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase. Biochemistry, 44, 2005
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5LOG
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![BU of 5log by Molmil](/molmil-images/mine/5log) | Crystal Structure of SafC from Myxococcus xanthus bound to SAM | Descriptor: | CHLORIDE ION, L-DOPAMINE, MAGNESIUM ION, ... | Authors: | Gerhardt, S, Netzer, J, Einsle, O. | Deposit date: | 2016-08-09 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Functional and structural characterisation of a bacterial O-methyltransferase and factors determining regioselectivity. FEBS Lett., 591, 2017
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4AA4
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![BU of 4aa4 by Molmil](/molmil-images/mine/4aa4) | P38ALPHA MAP KINASE BOUND TO CMPD 22 | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE | Authors: | Gerhardt, S, Hargreaves, D. | Deposit date: | 2011-11-30 | Release date: | 2012-05-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases Bioorg.Med.Chem.Lett., 22, 2012
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4A9Y
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![BU of 4a9y by Molmil](/molmil-images/mine/4a9y) | P38ALPHA MAP KINASE BOUND TO CMPD 8 | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE | Authors: | Gerhardt, S, Hargreaves, D. | Deposit date: | 2011-11-29 | Release date: | 2012-05-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Discovery of N-Cyclopropyl-4-Methyl-3-[6--(4-Methylpiperazin-1-Yl-4-Oxoquinazolin-3(4H)-Yl]Benzamide (Azd6703), a Clinical P38Alpha Map Kinase Inhibitor for the Treatment of Inflammatory Diseases Bioorg.Med.Chem.Lett., 22, 2012
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