6R3V
Crystal Structure of RhoA-GDP-Pi in Complex with RhoGAP
Summary for 6R3V
| Entry DOI | 10.2210/pdb6r3v/pdb |
| Descriptor | Rho GTPase-activating protein 1, Transforming protein RhoA, PHOSPHATE ION, ... (8 entities in total) |
| Functional Keywords | small g protein, gtpase, gtp hydrolysis, product complex, hydrolase |
| Biological source | Homo sapiens (Human) More |
| Total number of polymer chains | 2 |
| Total formula weight | 73301.60 |
| Authors | |
| Primary citation | Molt Jr., R.W.,Pellegrini, E.,Jin, Y. A GAP-GTPase-GDP-PiIntermediate Crystal Structure Analyzed by DFT Shows GTP Hydrolysis Involves Serial Proton Transfers. Chemistry, 25:8484-8488, 2019 Cited by PubMed Abstract: Cell signaling by small G proteins uses an ON to OFF signal based on conformational changes following the hydrolysis of GTP to GDP and release of dihydrogen phosphate (P ). The catalytic mechanism of GTP hydrolysis by RhoA is strongly accelerated by a GAP protein and is now well defined, but timing of inorganic phosphate release and signal change remains unresolved. We have generated a quaternary complex for RhoA-GAP-GDP-P . Its 1.75 Å crystal structure shows geometry for ionic and hydrogen bond coordination of GDP and P in an intermediate state. It enables the selection of a QM core for DFT exploration of a 20 H-bonded network. This identifies serial locations of the two mobile protons from the original nucleophilic water molecule, showing how they move in three rational steps to form a stable quaternary complex. It also suggests how two additional proton transfer steps can facilitate P release. PubMed: 31038818DOI: 10.1002/chem.201901627 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.75 Å) |
Structure validation
Download full validation report
