7ZIH
| Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor AG-01-128 | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione, DI(HYDROXYETHYL)ETHER, FE (III) ION, ... | Authors: | Schuetz, A, Gogolin, A, Pfeifer, J, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.46890831 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZIK
| Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor LP533401 | Descriptor: | (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Schuetz, A, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.58925915 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZII
| Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-193 | Descriptor: | 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione, FE (III) ION, GLYCEROL, ... | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6280005 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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6PN3
| Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2019-07-02 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020
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7ZIJ
| Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-080 | Descriptor: | 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94678366 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZID
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7ZIG
| Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-060 | Descriptor: | (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | Authors: | Schuetz, A, Mallow, K, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.808885 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7ZOS
| Class 1 Phytoglobin from Sugar beet (BvPgb1.2) | Descriptor: | CYANIDE ION, HEXACYANOFERRATE(3-), Non-symbiotic hemoglobin class 1, ... | Authors: | Nyblom, M, Christensen, S, Eriksson, N, Bulow, L. | Deposit date: | 2022-04-26 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Oxidative Implications of Substituting a Conserved Cysteine Residue in Sugar Beet Phytoglobin BvPgb 1.2. Antioxidants, 11, 2022
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7ZIF
| Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-480 | Descriptor: | (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid, FE (III) ION, GLYCEROL, ... | Authors: | Schuetz, A, Ziebart, N, Weise, M, Mallow, K, Pfeifer, J, Nazare, M, Specker, E, Heinemann, U. | Deposit date: | 2022-04-08 | Release date: | 2022-09-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.86859715 Å) | Cite: | Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem., 65, 2022
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7W11
| glycosyltransferase | Descriptor: | DIGITOXIGENIN, Glycosyltransferase, URIDINE-5'-DIPHOSPHATE, ... | Authors: | Wei, H, Feng, L. | Deposit date: | 2021-11-19 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Functional and Structural Dissection of a Plant Steroid 3-O-Glycosyltransferase Facilitated the Engineering Enhancement of Sugar Donor Promiscuity Acs Catalysis, 2022
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7W1B
| Glycosyltransferase | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIGITOXIGENIN, Glycosyltransferase, ... | Authors: | Wei, H, Feng, L. | Deposit date: | 2021-11-19 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Functional and Structural Dissection of a Plant Steroid 3-O-Glycosyltransferase Facilitated the Engineering Enhancement of Sugar Donor Promiscuity Acs Catalysis, 2022
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7WKV
| Crystal structure of human ALKBH5 in complex with 2-oxoglutarate (2OG) and m6A-containing ssRNA | Descriptor: | 2-OXOGLUTARIC ACID, MANGANESE (II) ION, RNA (5'-R(P*GP*GP*(6MZ)P*C)-3'), ... | Authors: | Kaur, S, McDonough, M.A, Schofield, C.J, Aik, W.S. | Deposit date: | 2022-01-11 | Release date: | 2022-03-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mechanisms of substrate recognition and N6-methyladenosine demethylation revealed by crystal structures of ALKBH5-RNA complexes. Nucleic Acids Res., 50, 2022
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6PWN
| MscS Nanodisc with N-terminal His-Tag | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, HEXADECANE, Small-conductance mechanosensitive channel | Authors: | Reddy, B.G, Perozo, E. | Deposit date: | 2019-07-23 | Release date: | 2020-01-08 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Molecular basis of force-from-lipids gating in the mechanosensitive channel MscS. Elife, 8, 2019
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6PWO
| MscS DDM | Descriptor: | Small-conductance mechanosensitive channel | Authors: | Reddy, B.G, Perozo, E. | Deposit date: | 2019-07-23 | Release date: | 2020-01-08 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Molecular basis of force-from-lipids gating in the mechanosensitive channel MscS. Elife, 8, 2019
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6JJW
| Crystal Structure of KIBRA and PTPN14 complex | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Lin, Z, Yang, Z, Ji, Z, Zhang, M. | Deposit date: | 2019-02-27 | Release date: | 2019-09-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Decoding WW domain tandem-mediated target recognitions in tissue growth and cell polarity. Elife, 8, 2019
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6Q9T
| Protein-aromatic foldamer complex crystal structure | Descriptor: | 2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid, 6-(aminomethyl)pyridine-2-carboxylic acid, 8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid, ... | Authors: | Post, S, Langlois d'Estaintot, B, Fischer, L, Granier, T, Huc, I. | Deposit date: | 2018-12-18 | Release date: | 2019-09-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure Elucidation of Helical Aromatic Foldamer-Protein Complexes with Large Contact Surface Areas. Chemistry, 25, 2019
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6JKD
| Crystal structure of tetrameric PepTSo2 in I4 space group | Descriptor: | Proton:oligopeptide symporter POT family | Authors: | Nagamura, R, Fukuda, M, Ishitani, R, Nureki, O. | Deposit date: | 2019-02-28 | Release date: | 2019-05-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | Structural basis for oligomerization of the prokaryotic peptide transporter PepTSo2. Acta Crystallogr.,Sect.F, 75, 2019
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6JKC
| Crystal structure of tetrameric PepTSo2 in P4212 space group | Descriptor: | Proton:oligopeptide symporter POT family | Authors: | Nagamura, R, Fukuda, M, Ishitani, R, Nureki, O. | Deposit date: | 2019-02-28 | Release date: | 2019-05-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural basis for oligomerization of the prokaryotic peptide transporter PepTSo2. Acta Crystallogr.,Sect.F, 75, 2019
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6JVN
| Crystal structure of human MTH1 in complex with compound MI1020 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVS
| Crystal structure of human MTH1 in complex with compound MI1029 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6Q9F
| Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in complex with Mn, NOG and Factor X peptide fragment (39mer-4Ser) | Descriptor: | Aspartyl/asparaginyl beta-hydroxylase, Coagulation factor X, GLYCEROL, ... | Authors: | Chowdhury, R, Pfeffer, I, Schofield, C.J. | Deposit date: | 2018-12-18 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Aspartyl/Asparaginyl beta-hydroxylase (AspH) H679A in complex with Mn, NOG and Factor X peptide fragment (39mer-4Ser) To Be Published
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6Q9I
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7W9Q
| Crystal structure of V30M-TTR in complex with naringenin derivative-14 | Descriptor: | (2~{R})-2-(3-chloranyl-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, CALCIUM ION, Transthyretin | Authors: | Katayama, W, Shimane, A, Nabeshima, Y, Yokoyama, T, Mizuguchi, M. | Deposit date: | 2021-12-10 | Release date: | 2022-12-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Chlorinated Naringenin Analogues as Potential Inhibitors of Transthyretin Amyloidogenesis. J.Med.Chem., 65, 2022
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8ACL
| Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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6QA5
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