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4WEY
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BU of 4wey by Molmil
Crystal structure of E.Coli DsbA in complex with compound 17
Descriptor: 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein
Authors:Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J.
Deposit date:2014-09-11
Release date:2015-01-21
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
4WF4
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BU of 4wf4 by Molmil
Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4
Descriptor: 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein
Authors:Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J.
Deposit date:2014-09-12
Release date:2015-01-21
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA.
Angew.Chem.Int.Ed.Engl., 54, 2015
4XDP
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BU of 4xdp by Molmil
Crystal structure of human KDM4C catalytic domain bound to tris
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
Authors:Swinger, K.K, Boriack-Sjodin, P.A.
Deposit date:2014-12-19
Release date:2015-03-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:A High-Throughput Mass Spectrometry Assay Coupled with Redox Activity Testing Reduces Artifacts and False Positives in Lysine Demethylase Screening.
J Biomol Screen, 20, 2015
4V3W
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BU of 4v3w by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3- fluorophenethyl)ethan-1-amine
Descriptor: 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2014-10-20
Release date:2014-12-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
4V3X
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BU of 4v3x by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- fluorophenyl)propan-1-amine
Descriptor: 3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2014-10-20
Release date:2014-12-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
7Q84
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BU of 7q84 by Molmil
Crystal structure of human peroxisomal acyl-Co-A oxidase 1a, apo-form
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Sonani, R.R, Blat, A, Dubin, G.
Deposit date:2021-11-10
Release date:2022-03-02
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of apo- and FAD-bound human peroxisomal acyl-CoA oxidase provide mechanistic basis explaining clinical observations.
Int.J.Biol.Macromol., 205, 2022
7N3M
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BU of 7n3m by Molmil
Co-complex CYP46A1 with 0431 (compound 17)
Descriptor: Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE
Authors:Lane, W, Yano, J.
Deposit date:2021-06-01
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.698 Å)
Cite:Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors.
J.Med.Chem., 65, 2022
6WYD
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BU of 6wyd by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
Authors:Khan, J.A.
Deposit date:2020-05-12
Release date:2020-10-14
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
7P4F
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BU of 7p4f by Molmil
Crystal Structure of Monoamine Oxidase B in complex with inhibitor 1
Descriptor: 4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Iacovino, L.G, Binda, C, Pisani, L.
Deposit date:2021-07-11
Release date:2022-05-18
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Dual Reversible Coumarin Inhibitors Mutually Bound to Monoamine Oxidase B and Acetylcholinesterase Crystal Structures.
Acs Med.Chem.Lett., 13, 2022
7NQN
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BU of 7nqn by Molmil
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ...
Authors:Selvam, I.R.
Deposit date:2021-03-01
Release date:2022-02-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Eur.J.Med.Chem., 230, 2022
6XEX
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BU of 6xex by Molmil
Structure of Serratia marcescens 2,3-butanediol dehydrogenase mutant Q247A/V139Q
Descriptor: 1,2-ETHANEDIOL, 2,3-butanediol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Alahuhta, P.M, Lunin, V.V.
Deposit date:2020-06-14
Release date:2020-12-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Phylogenetics-based identification and characterization of a superior 2,3-butanediol dehydrogenase for Zymomonas mobilis expression.
Biotechnol Biofuels, 13, 2020
6XTN
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BU of 6xtn by Molmil
Crystal structure reveals non-coordinative binding of O2 to the copper center of the formylglycine-generating enzyme - FGE:Ag:S:NO complex
Descriptor: 1,2-ETHANEDIOL, Abz-ALA-THR-THR-PRO-LEU-CYS-GLY-PRO-SER-ARG-ALA-SER-ILE-LEU-SER-GLY, CALCIUM ION, ...
Authors:Leisinger, F, Seebeck, F.P.
Deposit date:2020-01-16
Release date:2021-01-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Non-Coordinative Binding of O2 at the Active Center of a Copper-Dependent Enzyme
Angew.Chem.Int.Ed.Engl., 2020
6XTL
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BU of 6xtl by Molmil
Crystal structure reveals non-coordinative binding of O2 to the copper center of the formylglycine-generating enzyme - FGE:Ag:S complex
Descriptor: 1,2-ETHANEDIOL, Abz-ALA-THR-THR-PRO-LEU-CYS-GLY-PRO-SER-ARG-ALA-SER-ILE-LEU-SER-GLY, CALCIUM ION, ...
Authors:Leisinger, F, Seebeck, F.P.
Deposit date:2020-01-16
Release date:2021-01-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Non-Coordinative Binding of O2 at the Active Center of a Copper-Dependent Enzyme
Angew.Chem.Int.Ed.Engl., 2020
6VX1
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BU of 6vx1 by Molmil
Crystal structure of air-exposed C45G/T50C D. vulgaris carbon monoxide dehydrogenase (2 day air exposure)
Descriptor: Carbon monoxide dehydrogenase, Fe(4)-Ni(1)-S(4) cluster, oxidized, ...
Authors:Wittenborn, E.C, Drennan, C.L.
Deposit date:2020-02-20
Release date:2020-07-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:The Solvent-Exposed Fe-S D-Cluster Contributes to Oxygen-Resistance inDesulfovibrio vulgarisNi-Fe Carbon Monoxide Dehydrogenase.
Acs Catalysis, 10, 2020
6NGM
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BU of 6ngm by Molmil
Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2018-12-21
Release date:2019-03-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.693 Å)
Cite:Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
7NQO
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BU of 7nqo by Molmil
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ...
Authors:Selvam, I.R.
Deposit date:2021-03-01
Release date:2022-02-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Eur.J.Med.Chem., 230, 2022
7NQM
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BU of 7nqm by Molmil
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ...
Authors:Selvam, I.R.
Deposit date:2021-03-01
Release date:2022-02-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Eur.J.Med.Chem., 230, 2022
6OZ7
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BU of 6oz7 by Molmil
Putative oxidoreductase from Escherichia coli str. K-12
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, TRIETHYLENE GLYCOL, ...
Authors:Osipiuk, J, Skarina, T, Mesa, N, Endres, M, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2019-05-15
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Putative oxidoreductase from Escherichia coli str. K-12
to be published
6NPC
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BU of 6npc by Molmil
X-ray crystal structure of TmpA, 2-trimethylaminoethylphosphonate hydroxylase, with Fe, 2OG, and 2-trimethylaminoethylphosphonate
Descriptor: 2-OXOGLUTARIC ACID, FE (II) ION, N,N,N-trimethyl-2-phosphonoethan-1-aminium, ...
Authors:Rajakovich, L.J, Mitchell, A.J, Boal, A.K.
Deposit date:2019-01-17
Release date:2019-03-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A New Microbial Pathway for Organophosphonate Degradation Catalyzed by Two Previously Misannotated Non-Heme-Iron Oxygenases.
Biochemistry, 58, 2019
6W9X
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BU of 6w9x by Molmil
Crystal structure of Laccase from Thermus thermophilus HB27 with an open conformation of beta-hairpin (Average deposited dose 5.1 MGy)
Descriptor: COPPER (II) ION, Laccase, PENTAETHYLENE GLYCOL
Authors:Miranda-Blancas, R, Rudino-Pinera, E.
Deposit date:2020-03-24
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Dynamic behavior of alpha-hairpin loop at laccase of Thermus thermophilus at 1.7 angstroms resolution.
To Be Published
8ER1
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BU of 8er1 by Molmil
X-ray crystal structure of Tet(X6)
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Flavin-dependent monooxygenase
Authors:Kumar, H, Tolia, N.H.
Deposit date:2022-10-11
Release date:2023-04-26
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of anhydrotetracycline-bound Tet(X6) reveals the mechanism for inhibition of type 1 tetracycline destructases.
Commun Biol, 6, 2023
8ER0
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BU of 8er0 by Molmil
X-ray crystal structure of Tet(X6) bound to anhydrotetracycline
Descriptor: 5A,6-ANHYDROTETRACYCLINE, FLAVIN-ADENINE DINUCLEOTIDE, Flavin-dependent monooxygenase
Authors:Kumar, H, Tolia, N.H.
Deposit date:2022-10-11
Release date:2023-04-26
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of anhydrotetracycline-bound Tet(X6) reveals the mechanism for inhibition of type 1 tetracycline destructases.
Commun Biol, 6, 2023
8FGL
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BU of 8fgl by Molmil
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(2,3-difluoro-5-(2-(4-methylpiperazin-1-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
Descriptor: 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine, GLYCEROL, ...
Authors:Li, H, Poulos, T.L.
Deposit date:2022-12-12
Release date:2023-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 66, 2023
8U85
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BU of 8u85 by Molmil
Structural Basis of Human NOX5 Activation
Descriptor: 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE, ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA-ALA, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Cui, C, Jiang, M, Sun, J.
Deposit date:2023-09-15
Release date:2024-05-01
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structural basis of human NOX5 activation.
Nat Commun, 15, 2024
6WCP
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BU of 6wcp by Molmil
Crystal structure of Laccase from Thermus thermophilus HB27 with an open conformation of beta-hairpin (Average deposited dose 20.67 MGy)
Descriptor: COPPER (II) ION, GLYCEROL, Laccase, ...
Authors:Miranda-Blancas, R, Rudino-Pinera, E.
Deposit date:2020-03-31
Release date:2021-03-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Dynamic behavior of beta-hairpin loop at laccase of Thermus thermophilus at 1.7 angstroms resolution
To Be Published

243531

数据于2025-10-22公开中

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