X-Ray Crystallography X-ray Detector Diffraction X-rays Computer Graphics Protein Model Electron Density Map
• X-Ray Crystallography
什么是蛋白质结构预测? Predict the 3-dimensional structure of a protein from its primary sequence GICPRFAHVIENLLLGTPS SYETSLKEFEPDDTMKDA GMQMKKVLDSLPQTTRE NIMKLTEKⅣ KSPLCM 生物信息学难题之
什么是蛋白质结构预测？ GICPRFAHVIENLLLGTPS SYETSLKEFEPDDTMKDA GMQMKKVLDSLPQTTRE NIMKLTEKIVKSPLCM ！ • Predict the 3-dimensional structure of a protein from its primary sequence 生物信息学难题之一
蛋白质结构预测方法 Homology modeling(同源建模) typically >20-30% identity Fold recognition(折叠识别) cannot detect similarity in sequence level Ab initio( de novo) modeling(从头计算) v cannot detect fold
蛋白质结构预测方法 • Homology modeling （同源建模） ✓ typically >20-30% identity • Fold recognition（折叠识别） ✓ cannot detect similarity in sequence level • Ab initio (de novo) modeling（从头计算） ✓ cannot detect fold
脱氢酶/还原酶家族成员7B Homology model of the dhrs7B protein created with SwissModel and rendered with Pymol
Homology model of the DHRS7B protein created with SwissModel and rendered with PyMOL. 脱氢酶/还原酶家族成员7B
Why use homology modeling? ° Ab Initio protein folding(“ randon” sampling) Y 100 aa, 3 conf /residue gives approximately 1048 different overall conformations Random sampling is NoT feasible, even if conformations can be sampled at picosecond (10-2 sec)rates. Do homology modelling instead
Why use homology modeling? • Ab Initio protein folding (“random” sampling): ✓ 100 aa, 3 conf./residue gives approximately 1048 different overall conformations! • Random sampling is NOT feasible, even if conformations can be sampled at picosecond (10-12 sec) rates. • Do homology modelling instead