PROTEIN (THYMIDYLATE SYNTHASE)
Ligand-induced domain movement details

Jmol view of liganded conformation 1

Domain Movement

domain 1 is binding domain(fixed in space)	domain 2 is binding domain(fixed in space)

Sequence

__________________20___________________41_________   1b02(A) : MTQFDKQYNSIIKDIINNGISDEEFDVRTKWDSDGTPAHTLSVISKQMRF           :                                                      1bkp(B) : *TQFDKQYNSIIKDIINNGISDEEFDVRTKWDSDGTPAHTLSVISKQMRF             __________________20___________________41_________             __________________________________________________   1b02(A) : DNSEVPILTTKKVAWKTAIKELLWIWQLKSNDVNDLNMMGVHIWDQWKQE           :                                                      1bkp(B) : DNSEVPILTTKKVAWKTAIKELLWIWQLKSNDVNDLNMMGVHIWDQWKQE             __________________________________________________             __________________________________________________   1b02(A) : DGTIGHAYGFQLGKKNRSLNGEKVDQVDYLLHQLKNNPSSRRHITMLWNP           :                                                      1bkp(B) : DGTIGHAYGFQLGKKNRSLNGEKVDQVDYLLHQLKNNPSSRRHITMLWNP             __________________________________________________             _____________________________182_______192________   1b02(A) : DELDAMALTPCVYETQWYVKHGKLHLEVRARSNDMALGNPFNVFQYNVLQ           :                                                      1bkp(B) : DELDAMALTPCVYETQWYVKHGKLHLEVRARSNDMALGNPFNVFQYNVLQ             _____________________________182_______192________             ___________________222___228______________________   1b02(A) : RMIAQVTGYELGEYIFNIGDCHVYTRHIDNLKIQMEREQFEAPELWINPE           :                                                      1bkp(B) : RMIAQVTGYELGEYIFNIGDCHVYTRHIDNLKIQMEREQFEAPELWINPE             ___________________222___228______________________             ________________269__________                        1b02(A) : VKDFYDFTIDDFKLINYKHGDKLLFEVAV                                :                                                      1bkp(B) : VKDFYDFTIDDFKLINYKHGDKLLFEVAV                                  ________________269__________

Details

Property   Value  Conformer 1 1b02(A)  Conformer 2 1bkp(B)  Radius gyration for conformer 1 18.75 A  Radius gyration for conformer 2 19.13 A  EC Number 2.1.1.45   Click here to see the DynDom results or the famliy  Trigger ligands C2F281 UFP280  Trigger ligands in which conformation Conformation  1  Conformaton with trigger ligands is compact Yes  Spanning ligands Yes  Residues in enzyme contacting ligands ALA278  ALA64  ARG181  ARG28  ASN183  ASN192  ASP184  CYS161  GLY188  HIS222  ILE93  LEU158  LEU187  LEU273  SER182  THR67  TRP94  TRP97  TYR108  TYR224  VAL162   Residues in extended bending regions contacting ligands ALA278  ARG181  ASN183  ASN192  ASP184  GLY188  HIS222  LEU187  LEU273  SER182  TYR224   Residues in extended bending regions making H-bonds or salt-bridges with ligands ALA278  ARG181  ASN183  ASN192  ASP184  GLY188  HIS222  SER182  TYR224    Residues in extended bending regions with an H-bond between its main chain and ligands ALA278  ASP184  GLY188  Click here to see the details of H-bonds between ligands and enzyme in PDF format generated by LIGPLOT