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HEADER TRANSFERASE 28-MAY-04 1WH4 TITLE SOLUTION STRUCTURE OF THE DEATH DOMAIN OF INTERLEUKIN-1 TITLE 2 RECEPTOR-ASSOCIATED KINASE4 (IRAK4) FROM MUS MUSCULUS COMPND MOL_ID: 1; COMPND 2 MOLECULE: INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 4; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: DEATH DOMAIN; COMPND 5 SYNONYM: IRAK4; COMPND 6 EC: 2.7.1.37; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 3 ORGANISM_COMMON: MOUSE; SOURCE 4 GENE: RIKEN CDNA 9330209D03; SOURCE 5 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 6 EXPRESSION_SYSTEM_PLASMID: P021209-23; SOURCE 7 OTHER_DETAILS: CELL-FREE PROTEIN SYNTHESIS KEYWDS DEATH DOMAIN, STRUCTURAL GENOMICS, RIKEN STRUCTURAL KEYWDS 2 GENOMICS/PROTEOMICS INITIATIVE, RSGI EXPDTA NMR, 20 STRUCTURES AUTHOR N.NAMEKI,T.TOMIZAWA,S.KOSHIBA,T.KIGAWA,S.YOKOYAMA,RIKEN AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) REVDAT 1 28-NOV-04 1WH4 0 JRNL AUTH N.NAMEKI,T.TOMIZAWA,S.KOSHIBA,T.KIGAWA,S.YOKOYAMA JRNL TITL SOLUTION STRUCTURE OF THE DEATH DOMAIN OF JRNL TITL 2 INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE4 (IRAK4) JRNL TITL 3 FROM MUS MUSCULUS JRNL REF TO BE PUBLISHED JRNL REFN REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : OPALP REMARK 3 AUTHORS : KORADI, R.,BILLETER, M.,GUENTERT, P. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1WH4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 REMARK 4 REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. REMARK 4 REMEDIATED DATA FILE REVISION 3.100 (2007-03-17) REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ . REMARK 100 THE RCSB ID CODE IS RCSB023574. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 296 REMARK 210 PH : 7.5 REMARK 210 IONIC STRENGTH : 120MM REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.7MM DEATH DOMAIN U-15N, REMARK 210 13C; 20MM D-TRIS-HCL(PH 7.5); REMARK 210 100MM NACL; 1MM D-DTT; 0.02% REMARK 210 NAN3; 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY, 3D_ REMARK 210 13C-SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, NMRPIPE REMARK 210 20020425, NMRVIEW 5.0.4, REMARK 210 KUJIRA 0.901, CYANA 1.0.7 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS, REMARK 210 RESTRAINED MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS, REMARK 210 STRUCTURES WITH THE LOWEST REMARK 210 ENERGY, TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 SER A 2 146.74 102.40 REMARK 500 4 SER A 6 169.77 58.29 REMARK 500 4 LYS A 117 -34.29 64.78 REMARK 500 5 SER A 6 139.21 73.18 REMARK 500 6 THR A 115 132.56 93.28 REMARK 500 6 LYS A 117 164.59 59.35 REMARK 500 8 SER A 118 -84.78 142.57 REMARK 500 9 SER A 2 132.30 79.16 REMARK 500 9 LEU A 119 159.53 70.06 REMARK 500 12 SER A 2 -63.99 68.54 REMARK 500 14 SER A 2 117.78 113.57 REMARK 500 14 GLN A 114 169.17 63.73 REMARK 500 14 SER A 126 161.49 74.22 REMARK 500 17 ASN A 85 70.64 114.68 REMARK 500 17 SER A 126 -33.64 68.73 REMARK 500 18 ASN A 85 10.27 110.67 REMARK 500 20 ASN A 9 150.02 70.04 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 PRO A 11 LEU A 12 1 149.36 REMARK 500 GLY A 1 SER A 2 6 137.69 REMARK 500 SER A 126 GLY A 127 6 -135.82 REMARK 500 GLY A 1 SER A 2 11 -136.35 REMARK 500 PRO A 113 GLN A 114 12 149.61 REMARK 500 SER A 126 GLY A 127 12 143.11 REMARK 500 PRO A 121 SER A 122 20 -141.97 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: MMT007016958.1 RELATED DB: TARGETDB DBREF 1WH4 A 8 121 UNP Q8R4K2 IRAK4_MOUSE 1 114 SEQADV 1WH4 GLY A 1 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 SER A 2 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 SER A 3 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 GLY A 4 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 SER A 5 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 SER A 6 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 GLY A 7 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 SER A 122 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 GLY A 123 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 PRO A 124 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 SER A 125 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 SER A 126 UNP Q8R4K2 CLONING ARTIFACT SEQADV 1WH4 GLY A 127 UNP Q8R4K2 CLONING ARTIFACT SEQRES 1 A 127 GLY SER SER GLY SER SER GLY MET ASN LYS PRO LEU THR SEQRES 2 A 127 PRO SER THR TYR ILE ARG ASN LEU ASN VAL GLY ILE LEU SEQRES 3 A 127 ARG LYS LEU SER ASP PHE ILE ASP PRO GLN GLU GLY TRP SEQRES 4 A 127 LYS LYS LEU ALA VAL ALA ILE LYS LYS PRO SER GLY ASP SEQRES 5 A 127 ASP ARG TYR ASN GLN PHE HIS ILE ARG ARG PHE GLU ALA SEQRES 6 A 127 LEU LEU GLN THR GLY LYS SER PRO THR CYS GLU LEU LEU SEQRES 7 A 127 PHE ASP TRP GLY THR THR ASN CYS THR VAL GLY ASP LEU SEQRES 8 A 127 VAL ASP LEU LEU VAL GLN ILE GLU LEU PHE ALA PRO ALA SEQRES 9 A 127 THR LEU LEU LEU PRO ASP ALA VAL PRO GLN THR VAL LYS SEQRES 10 A 127 SER LEU PRO PRO SER GLY PRO SER SER GLY HELIX 1 1 TYR A 17 LEU A 21 5 5 HELIX 2 2 ASN A 22 ASP A 34 1 13 HELIX 3 3 GLU A 37 ILE A 46 1 10 HELIX 4 4 ASN A 56 GLN A 68 1 13 HELIX 5 5 SER A 72 ASN A 85 1 14 HELIX 6 6 THR A 87 ILE A 98 1 12 HELIX 7 7 LEU A 100 LEU A 108 1 9 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1