Database of articles cited by EMDB/PDB/SASBDB data

Keywords
Structure methods	All X-ray diffraction NMR electron microscopy small angle scattering neutron diffraction fiber diffraction powder diffraction infrared spectroscopy EPR fluorescence transfer theoretical model Hybrid
Author
Journal
IF	>30 >20 >10 >5 all

Title	Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.
Journal, issue, pages	Nat Commun, Vol. 9, Page 3559-3559, Year 2018
Publish date	Dec 13, 2016 (structure data deposition date)
Authors	Schiebel, J. / Gaspari, R. / Wulsdorf, T. / Ngo, K. / Sohn, C. / Schrader, T.E. / Cavalli, A. / Ostermann, A. / Heine, A. / Klebe, G.
External links	Nat Commun / PubMed:30177695
Methods	X-ray diffraction / neutron diffraction
Resolution	0.859 - 1.502 Å
Structure data	PDB-5mne: Cationic trypsin in its apo form (deuterated sample at 100 K) Method: X-RAY DIFFRACTION / Resolution: 1.008 Å PDB-5mnf: Cationic trypsin in its apo form (deuterated sample at 295 K) Method: X-RAY DIFFRACTION / Resolution: 0.99 Å PDB-5mng: Cationic trypsin in complex with benzamidine (deuterated sample at 100 K) Method: X-RAY DIFFRACTION / Resolution: 0.86 Å PDB-5mnh: Cationic trypsin in complex with benzamidine (deuterated sample at 295 K) Method: X-RAY DIFFRACTION / Resolution: 0.93 Å PDB-5mnn: Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K) Method: X-RAY DIFFRACTION / Resolution: 0.859 Å PDB-5mno: Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 295 K) Method: X-RAY DIFFRACTION / Resolution: 0.96 Å PDB-5mnq: Cationic trypsin in complex with a derivative of N-amidinopiperidine Method: X-RAY DIFFRACTION / Resolution: 1.337 Å PDB-5mnz: Neutron structure of cationic trypsin in its apo form Method: NEUTRON DIFFRACTION / Resolution: 1.45 Å PDB-5mo0: Neutron structure of cationic trypsin in complex with benzamidine Method: NEUTRON DIFFRACTION / Resolution: 1.502 Å PDB-5mo2: Neutron structure of cationic trypsin in complex with N-amidinopiperidine Method: NEUTRON DIFFRACTION / Resolution: 1.5 Å PDB-5mop: Joint X-ray/neutron structure of cationic trypsin in its apo form Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 0.99 Å PDB-5moq: Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 0.93 Å PDB-5mos: Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 0.96 Å
Chemicals	ChemComp-CA: Unknown entry ChemComp-SO4: SULFATE ION ChemComp-HOH: WATER ChemComp-BEN: BENZAMIDINE ChemComp-MRZ: piperidine-1-carboximidamide ChemComp-J3I: (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide ChemComp-DMS: DIMETHYL SULFOXIDE / DMSO, precipitantYM ChemComp-DOD: DEUTERATED WATER ChemComp-D86*: [azanyl(piperidin-1-yl)methylidene]azanium
Source	bos taurus (cattle)
Keywords	HYDROLASE / hydrogen bonding / protonation / protein-ligand interaction