Protein Structures Determined by NMR - ESI

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Effect of Deuteration on RelaxationSlices from an HNCA experiment of a 37 KDa protein with (lower panel) and without (upper panel 85% deuteration).
Automated Analysis of <strong>NMR</strong> AssignmentsMost programs use a general analysis scheme:1. Filter peaks (filtering) and relate resonances fromdifferent spectra (referencing).2. Group resonances into spin systems.3. Identify the amino acid type of spin system.4. Identify and link sequential spin systems into segments.5. Map spin-system segments onto the primary sequence ofthe protein.
Page 2: Effect of Deuteration on Relaxation
Page 10: Protein Structures Determined by NM
Page 13 and 14: Protein Structures Determined by NM
Page 17 and 18: ond N HNbond N CA bond CA HAbond CA
Page 21 and 22: Outline of Structure Calculation Pr
Page 23 and 24: The NOESY Spectra- The NOESY spectr
Page 25 and 26: Types of NOESY Spectra3D 15 N-NOESY
Page 27 and 28: NOEs in Structure Determination- Si
Page 29 and 30: NOEs in Structure Determination- In
Page 31 and 32: NOE Patterns in α-Helices and β-S
Page 33 and 34: Parallel β-sheet
Page 35 and 36: NOE patterns is β-sheet
Page 37 and 38: Type I turn
Page 39 and 40: NOEs in β turns
Page 41 and 42: Pictorial of NOEs in a structure
Page 43 and 44: Correlation between 3 J hnα and 2
Page 45 and 46: TALOS* Database system for empirica
Page 47 and 48: The TALOS triplet systemTALOS searc
Page 49 and 50: Example of TALOS output
Page 51 and 52: Correlation between 2°Structure an
Page 53 and 54:
CSI RANDOM COIL VALUESRES HA C CA C
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Example of CSI analysisCα COResidu
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• Currently, there is no experime
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Hydrogen bonds is β-sheet
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Residual Dipolar CouplingsPrestegar
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RDCs:Weak alignment media (bicelle)
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RDCs: Tunable alignment media (Phag
Page 67 and 68:
RDCs: Determining alignment tensorB
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RDCs and structure validationBax, P
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Protein Structure Determination by
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Validation of StructuresPROCHECK NM
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Structural Studies in Drug Design
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Role of X-ray crystallography• Ca
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Why is it so hard?• Proteins exis
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Outline of SAR by NMR
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Outline of SAR by NMRShuker et al.,
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Outline of SAR by NMRShuker et al.,
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SAR by NMR applied to Bcl-x L • B
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Affinities of selected biaryl compo
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Identification of first Bcl-x L sit
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Napthol analog bound to Bcl-x LBlac
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SAR by NMR applied to Bcl-x L Petro
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Protein Structures Determined by NMR - ESI

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