NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
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14505 |
1wwf   |
cing | 1-original | 3 | DYANA/DIANA | distance | general distance | simple |
#----------------------Begin C4'-O4' BOND---------------------------- #### C4' to O4' 505 RCYT C4' 505 RCYT O4' 1.46 10.00E+00 506 URA C4' 506 URA O4' 1.46 10.00E+00 507 RCYT C4' 507 RCYT O4' 1.46 10.00E+00 508 RCYT C4' 508 RCYT O4' 1.46 10.00E+00 509 RGUA C4' 509 RGUA O4' 1.46 10.00E+00 510 URA C4' 510 URA O4' 1.46 10.00E+00 ### C5' to O4' 505 RCYT C5' 505 RCYT O4' 2.42 10.00E+00 506 URA C5' 506 URA O4' 2.42 10.00E+00 507 RCYT C5' 507 RCYT O4' 2.42 10.00E+00 508 RCYT C5' 508 RCYT O4' 2.42 10.00E+00 509 RGUA C5' 509 RGUA O4' 2.42 10.00E+00 510 URA C5' 510 URA O4' 2.42 10.00E+00 #----------------------END C4'-O4' BOND------------------------------ #--------------------- Begin AACAGU NOEs----------------------------- #---------Intramolecular RNA NOEs-------------- # RCYT 504 504 RCYT H6 504 RCYT H2' 4.00 1.00E+00 504 RCYT H6 504 RCYT H3' 3.00 1.00E+00 504 RCYT H3' 504 RCYT H5" 3.30 1.00E+00 504 RCYT H4' 504 RCYT H5' 2.70 1.00E+00 504 RCYT H4' 504 RCYT H5" 2.70 1.00E+00 504 RCYT H6 505 RCYT H6 5.0 1.00E+00 504 RCYT H6 505 RCYT H5 5.0 1.00E+00 504 RCYT H2' 505 RCYT H6 2.7 1.00E+00 504 RCYT H3' 505 RCYT H6 3.0 1.00E+00 # RCYT 505 505 RCYT H6 505 RCYT H2' 4.00 1.00E+00 505 RCYT H6 505 RCYT H3' 3.00 1.00E+00 505 RCYT H3' 505 RCYT H5" 3.30 1.00E+00 505 RCYT H4' 505 RCYT H5' 2.70 1.00E+00 505 RCYT H4' 505 RCYT H5" 2.70 1.00E+00 505 RCYT H6 506 URA H6 5.0 1.00E+00 505 RCYT H6 506 URA H5 5.0 1.00E+00 505 RCYT H2' 506 URA H6 2.7 1.00E+00 505 RCYT H3' 506 URA H6 3.0 1.00E+00 # URA 506 506 URA H6 506 URA H2' 4.00 1.00E+00 506 URA H6 506 URA H3' 3.00 1.00E+00 506 URA H3' 506 URA H5" 3.30 1.00E+00 506 URA H4' 506 URA H5' 2.70 1.00E+00 506 URA H4' 506 URA H5" 2.70 1.00E+00 # RCYT 507 507 RCYT H6 507 RCYT H2' 4.00 1.00E+00 507 RCYT H6 507 RCYT H3' 3.00 1.00E+00 507 RCYT H3' 507 RCYT H5" 3.30 1.00E+00 507 RCYT H4' 507 RCYT H5' 2.70 1.00E+00 507 RCYT H4' 507 RCYT H5" 2.70 1.00E+00 #507 RCYT H4' 495 URA H5 5.00 1.00E+00 #507 RCYT Q5' 495 URA H5 5.80 1.00E+00 # RCYT 508 508 RCYT H6 508 RCYT H2' 4.00 1.00E+00 508 RCYT H6 508 RCYT H3' 3.00 1.00E+00 508 RCYT H3' 508 RCYT H5" 3.30 1.00E+00 508 RCYT H4' 508 RCYT H5' 2.70 1.00E+00 508 RCYT H4' 508 RCYT H5" 2.70 1.00E+00 # RGUA 509 509 RGUA H8 509 RGUA H2' 4.00 1.00E+00 509 RGUA H8 509 RGUA H3' 3.00 1.00E+00 509 RGUA H3' 509 RGUA H5" 3.30 1.00E+00 509 RGUA H4' 509 RGUA H5' 2.70 1.00E+00 509 RGUA H4' 509 RGUA H5" 2.70 1.00E+00 ## URA 510 510 URA H6 510 URA H2' 4.00 1.00E+00 510 URA H6 510 URA H3' 3.00 1.00E+00 510 URA H3' 510 URA H5" 3.30 1.00E+00 510 URA H4' 510 URA H5' 2.70 1.00E+00 510 URA H4' 510 URA H5" 2.70 1.00E+00 ##################################################################### ## Begin Intermolecular Interactions ##################################################################### ##------------------------------------------------------- # Intermolecular Hydrogen Bonds (H-bonds) ##------------------------------------------------------- ## RCYT 507 507 RCYT O2 42 LYS HZ1 2.00 1.00E+00 507 RCYT O2 42 LYS NZ 3.00 1.00E+00 507 RCYT N3 42 LYS HZ3 2.00 1.00E+00 507 RCYT N3 42 LYS NZ 3.00 1.00E+00 ##507 RCYT OP2 28 TYR HH 2.00 1.00E+00 #Possible # RGUA 497 H-bonds 509 RGUA O6 27 ALA HN 2.00 1.00E+00 509 RGUA O6 27 ALA N 3.00 1.00E+00 509 RGUA O6 36 ALA HN 2.00 1.00E+00 509 RGUA O6 36 ALA N 3.00 1.00E+00 509 RGUA H1 25 GLN O 2.00 1.00E+00 509 RGUA N1 25 GLN O 3.00 1.00E+00 509 RGUA H21 25 GLN O 2.00 1.00E+00 509 RGUA N2 25 GLN O 3.00 1.00E+00 #509 RGUA H21 22 ASP- O 2.00 1.00E+00 509 RGUA H22 22 ASP- O 2.00 1.00E+00 #509 RGUA N2 22 ASP- O 3.00 1.00E+00 509 RGUA O2' 23 ARG HH21 2.00 1.00E+00 #Likely 509 RGUA O2' 23 ARG NH2 3.00 1.00E+00 #Likely #509 RGUA OP2 37 LYS NZ 3.80 1.00E+00 #Questionable #509 RGUA N7 37 LYS HZ2 2.00 1.00E+00 #Likely #509 RGUA N7 37 LYS NZ 3.00 1.00E+00 #Likely ###--------------------------------------------------------- ### Intermolecular NOEs ###--------------------------------------------------------- # RADE 493 # URA 506 506 URA H6 28 TYR QE 5.1 1.00E+00 506 URA H5 28 TYR QE 5.1 1.00E+00 506 URA H5 29 CYS- HA 5.0 1.00E+00 506 URA H5 41 LYS QE 5.8 1.00E+00 506 URA H1' 30 LYS QE 5.8 1.00E+00 #Check 506 URA H2' 28 TYR QD 5.1 1.00E+00 #Check 506 URA H2' 28 TYR QE 6.8 1.00E+00 #Check 506 URA H2' 28 TYR HA 3.3 1.00E+00 #Check #506 URA H1' 28 TYR QD 5.1 1.00E+00 #SD via H2' #506 URA H1' 28 TYR QE 6.8 1.00E+00 #SD via H2' #506 URA H1' 28 TYR HA 5.0 1.00E+00 #SD via H2' # RCYT 507 507 RCYT H1' 27 ALA QB 5.50 1.00E+00 507 RCYT H4' 27 ALA QB 3.80 1.00E+00 507 RCYT H1' 36 ALA QB 3.80 1.00E+00 507 RCYT H1' 28 TYR QB 5.50 1.00E+00 507 RCYT H1' 28 TYR HA 5.00 1.00E+00 507 RCYT H1' 28 TYR QD 5.10 1.00E+00 507 RCYT H6 28 TYR HD1 2.70 1.00E+00 507 RCYT H5 28 TYR HE1 2.70 1.00E+00 507 RCYT H1' 42 LYS QE 5.80 1.00E+00 # RCYT 508 508 RCYT H6 27 ALA QB 5.5 1.00E+00 508 RCYT H6 21 LEU QD1 5.5 1.00E+00 508 RCYT H5 27 ALA QB 3.8 1.00E+00 508 RCYT H5 21 LEU QD1 3.8 1.00E+00 508 RCYT H5 18 ARG HA 5.0 1.00E+00 508 RCYT H5 18 ARG QB 5.8 1.00E+00 508 RCYT H5 18 ARG QD 5.8 1.00E+00 ## RGUA 509 509 RGUA H8 35 TRP HZ3 5.00 1.00E+00 #509 RGUA H8 35 TRP HH2 5.00 1.00E+00 #SD via HZ3 #509 RGUA H8 35 TRP HE3 5.00 1.00E+00 #SD via HZ3 509 RGUA H8 27 ALA QB 6.50 1.00E+00 509 RGUA H8 36 ALA QB 6.50 1.00E+00 509 RGUA H8 21 LEU QD1 6.50 1.00E+00 509 RGUA H1' 21 LEU QD1 4.80 1.00E+00 509 RGUA H8 37 LYS QE 5.80 1.00E+00 #509 RGUA H8 37 LYS QD 5.80 1.00E+00 #SD via QE #509 RGUA H8 35 TRP HZ2 5.00 1.00E+00 #SD via H2 #509 RGUA H1' 35 TRP HZ2 5.00 1.00E+00 #SD via HZ3 509 RGUA H2' 35 TRP HZ3 5.00 1.00E+00 509 RGUA H1' 35 TRP HH2 5.00 1.00E+00 509 RGUA H2' 35 TRP HH2 5.00 1.00E+00 509 RGUA H1' 23 ARG QD 4.10 1.00E+00 #509 RGUA Q2 35 TRP HE1 4.10 1.00E+00 #509 RGUA Q2 21 LEU QD2 3.80 1.00E+00 #509 RGUA Q2 21 LEU QB 6.30 1.00E+00 #509 RGUA Q2 23 ARG HA 5.80 1.00E+00 #509 RGUA Q2 25 GLN HN 4.10 1.00E+00 ## URA 510 510 URA H5 35 TRP HZ3 5.0 1.00E+00 510 URA H5 35 TRP HH2 5.0 1.00E+00 510 URA H5 35 TRP HE3 5.0 1.00E+00 ####################################################################### ######## End NC-AACAGU ####################################################################### ################################################################# ##### Begin NC-AACAGU Restraints ################################################################# #--------------------------------------------------------------- # Begin NC Protein Restraints # ZN Ligands #----------------------------------------------------------------- 39 CYSZ ZN 26 CYS- CB 3.10 10.00E+00 39 CYSZ ZN 29 CYS- CB 3.10 10.00E+00 39 CYSZ ZN 39 CYSZ CB 3.10 10.00E+00 39 CYSZ ZN 26 CYS- SG 2.25 10.00E+00 39 CYSZ ZN 29 CYS- SG 2.25 10.00E+00 39 CYSZ ZN 39 CYSZ SG 2.25 10.00E+00 39 CYSZ ZN 34 HIS NE2 1.90 10.00E+00 39 CYSZ ZN 34 HIS ND1 4.13 5.00E+00 39 CYSZ ZN 34 HIS CG 4.13 5.00E+00 #----------------------------------------------------------------- # ZN Geometry #----------------------------------------------------------------- 39 CYSZ SG 26 CYS- SG 3.70 10.00E+00 39 CYSZ SG 29 CYS- SG 3.70 10.00E+00 26 CYS- SG 29 CYS- SG 3.70 10.00E+00 39 CYSZ SG 34 HIS NE2 3.50 10.00E+00 26 CYS- SG 34 HIS NE2 3.50 10.00E+00 29 CYS- SG 34 HIS NE2 3.50 10.00E+00 #----------------------------------------------------------------- # Hydrogen Bonds #----------------------------------------------------------------- #Tail 21 LEU N 18 ARG O 2.70 1.00E+00 21 LEU HN 18 ARG O 1.80 1.00E+00 25 GLN N 22 ASP- O 2.70 1.00E+00 25 GLN HN 22 ASP- O 1.80 1.00E+00 33 GLY N 24 ASP- O 2.70 1.00E+00 33 GLY HN 24 ASP- O 1.80 1.00E+00 26 CYS- N 31 GLU- O 2.70 1.00E+00 26 CYS- HN 31 GLU- O 1.80 1.00E+00 #30 LYS N 26 CYS- O 2.70 1.00E+00 #30 LYS HN 26 CYS- O 1.80 1.00E+00 28 TYR HN 26 CYS- SG 2.25 1.00E+00 28 TYR N 26 CYS- SG 3.25 1.00E+00 31 GLU- HN 29 CYS- SG 2.25 1.00E+00 31 GLU- N 29 CYS- SG 3.25 1.00E+00 29 CYS- HN 26 CYS- SG 2.25 1.00E+00 29 CYS- N 26 CYS- SG 3.25 1.00E+00 38 ASP- N 35 TRP O 2.70 1.00E+00 38 ASP- HN 35 TRP O 1.80 1.00E+00 39 CYSZ N 36 ALA O 2.70 1.00E+00 39 CYSZ HN 36 ALA O 1.80 1.00E+00 41 LYS HN 39 CYSZ SG 2.25 1.00E+00 41 LYS N 39 CYSZ SG 3.25 1.00E+00 42 LYS HN 39 CYSZ O 1.80 1.00E+00 42 LYS N 39 CYSZ O 2.70 1.00E+00 #-------------------------------------------- # Unusual H-bonds 23 ARG O 35 TRP HE1 1.90 1.00E+00 23 ARG O 35 TRP NE1 2.90 1.00E+00 #----------- End NC Protein HBond Restraints ################# Begin RNA restraints ############## #-----------------Begin C4'-O4' BOND----------------- #### C4' to O4' 504 RCYT C4' 504 RCYT O4' 1.44 10.00E+00 505 RCYT C4' 505 RCYT O4' 1.44 10.00E+00 506 URA C4' 506 URA O4' 1.44 10.00E+00 507 RCYT C4' 507 RCYT O4' 1.44 10.00E+00 508 RCYT C4' 508 RCYT O4' 1.44 10.00E+00 509 RGUA C4' 509 RGUA O4' 1.44 10.00E+00 510 URA C4' 510 URA O4' 1.44 10.00E+00 ### C5' to O4' 504 RCYT C5' 504 RCYT O4' 2.32 10.00E+00 505 RCYT C5' 505 RCYT O4' 2.32 10.00E+00 506 URA C5' 506 URA O4' 2.32 10.00E+00 507 RCYT C5' 507 RCYT O4' 2.32 10.00E+00 508 RCYT C5' 508 RCYT O4' 2.32 10.00E+00 509 RGUA C5' 509 RGUA O4' 2.32 10.00E+00 510 URA C5' 510 URA O4' 2.32 10.00E+00 #-----------------End C4'-O4' BOND-------------------- #------------------------------------------------------- # Begin Intermolecular NC-Linker RNA H-bond Restraints #------------------------------------------------------- # RGUA 497 509 RGUA O6 27 ALA HN 1.80 1.00E+00 509 RGUA O6 27 ALA N 2.70 1.00E+00 509 RGUA O6 36 ALA HN 1.80 1.00E+00 509 RGUA O6 36 ALA N 2.70 1.00E+00 509 RGUA H1 25 GLN O 1.80 1.00E+00 509 RGUA N1 25 GLN O 2.70 1.00E+00 509 RGUA H21 25 GLN O 1.80 1.00E+00 509 RGUA N2 25 GLN O 2.70 1.00E+00 509 RGUA H21 22 ASP- O 1.80 1.00E+00 509 RGUA H22 22 ASP- O 1.80 1.00E+00 509 RGUA N2 22 ASP- O 2.00 1.00E+00 509 RGUA O2' 23 ARG HE 1.80 1.00E+00 509 RGUA O2' 23 ARG NE 2.70 1.00E+00 #509 RGUA OP2 37 LYS HZ2 1.80 1.00E+00 #Questionable #509 RGUA OP2 37 LYS NZ 2.70 1.00E+00 #Questionable 509 RGUA N7 37 LYS HZ2 1.80 1.00E+00 #Questionable 509 RGUA N7 37 LYS NZ 2.70 1.00E+00 #Questionable ### URA 308 ##308 URA O4 30 LYS HZ2 1.80 1.00E+00 #Questionable ##308 URA O4 30 LYS NZ 2.70 1.00E+00 #Questionable # # 308 URA O2' 18 ARG HE 1.80 1.00E+00 # 308 URA O2' 18 ARG NE 2.70 1.00E+00 # ## URA 307 # 307 RCYT O2 42 LYS HZ1 1.80 1.00E+00 # 307 RCYT O2 42 LYS NZ 2.70 1.00E+00 # 307 RCYT N3 42 LYS HZ3 1.80 1.00E+00 # 307 RCYT N3 42 LYS NZ 2.70 1.00E+00 # ## URA 306 ##306 URA O4 41 LYS HZ1 1.80 1.00E+00 #Questionable ##306 URA O4 41 LYS NZ 2.70 1.00E+00 #Questionable # ##306 URA O2' 30 LYS HZ3 1.80 1.00E+00 #Questionable ##306 URA O2' 30 LYS NZ 2.70 1.00E+00 #Questionable # ################################################################## ####### End NC-AACAGU Restraints ##################################################################
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