HEADER OXIDOREDUCTASE 09-SEP-94 1HEX 1HEX 2 COMPND 3-ISOPROPYLMALATE DEHYDROGENASE (E.C.1.1.1.85) COMPLEXED 1HEX 3 COMPND 2 WITH BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE, 1HEX 4 COMPND 3 OXIDIZED (NAD+) 1HEX 5 SOURCE (THERMUS THERMOPHILUS, STRAIN HB8) RECOMBINANT FORM 1HEX 6 SOURCE 2 EXPRESSED IN (ESCHERICHIA COLI) 1HEX 7 AUTHOR J.H.HURLEY 1HEX 8 REVDAT 2 15-MAY-95 1HEXA 1 JRNL REMARK 1HEXA 1 REVDAT 1 20-DEC-94 1HEX 0 1HEX 9 JRNL AUTH J.H.HURLEY,A.M.DEAN 1HEX 10 JRNL TITL STRUCTURE OF 3-ISOPROPYLMALATE DEHYDROGENASE IN 1HEX 11 JRNL TITL 2 COMPLEX WITH NAD+: LIGAND-INDUCED LOOP-CLOSING AND 1HEX 12 JRNL TITL 3 MECHANISM FOR COFACTOR SPECIFICITY 1HEX 13 JRNL REF STRUCTURE (LONDON) V. 2 1007 1994 1HEXA 2 JRNL REFN ASTM STRUE6 UK ISSN 0969-2126 2005 1HEXA 3 REMARK 1 1HEX 16 REMARK 2 1HEX 17 REMARK 2 RESOLUTION. 2.5 ANGSTROMS. 1HEX 18 REMARK 3 1HEX 19 REMARK 3 REFINEMENT. 1HEX 20 REMARK 3 PROGRAM X-PLOR 1HEX 21 REMARK 3 AUTHORS BRUNGER 1HEX 22 REMARK 3 R VALUE 0.182 1HEX 23 REMARK 3 RMSD BOND DISTANCES 0.012 ANGSTROMS 1HEX 24 REMARK 3 RMSD BOND ANGLES 2.9 DEGREES 1HEX 25 REMARK 3 RMSD PLANE RESTRAINT 1.41 ANGSTROMS 1HEX 26 REMARK 3 RMSD TORSION ANGLES 25.1 DEGREES 1HEX 27 REMARK 3 1HEX 28 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2). 1HEX 29 REMARK 3 MAIN-CHAIN BOND 2.0 1HEX 30 REMARK 3 MAIN-CHAIN ANGLE 4.0 1HEX 31 REMARK 3 SIDE-CHAIN BOND 3.0 1HEX 32 REMARK 3 SIDE-CHAIN ANGLE 5.0 1HEX 33 REMARK 3 1HEX 34 REMARK 3 NUMBER OF REFLECTIONS 20019 1HEX 35 REMARK 3 RESOLUTION RANGE 6. - 2.5 ANGSTROMS 1HEX 36 REMARK 3 DATA CUTOFF 0.0 SIGMA(F) 1HEX 37 REMARK 3 PERCENT COMPLETION 98. 1HEX 38 REMARK 3 MEAN B VALUE 42. ANGSTROMS**2 1HEX 39 REMARK 3 1HEX 40 REMARK 3 DATA COLLECTION. 1HEX 41 REMARK 3 NUMBER OF UNIQUE REFLECTIONS 21745 1HEX 42 REMARK 3 COMPLETENESS OF DATA 98.5 % 1HEX 43 REMARK 3 REJECTION CRITERIA 0.0 SIGMA(I) 1HEX 44 REMARK 3 1HEX 45 REMARK 3 SOLVENT CONTENT (VS) 69.0 % 1HEX 46 REMARK 3 1HEX 47 REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1HEX 48 REMARK 3 NUMBER OF PROTEIN ATOMS 2596 1HEX 49 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1HEX 50 REMARK 3 NUMBER OF HETEROGEN ATOMS 88 1HEX 51 REMARK 3 NUMBER OF SOLVENT ATOMS 44 1HEX 52 REMARK 4 1HEX 53 REMARK 4 THERE ARE TWO ALTERNATE POSITIONS FOR THE BETA-NICOTINAMIDE 1HEX 54 REMARK 4 ADENINE DINUCLEOTIDE. 1HEX 55 REMARK 5 1HEX 56 REMARK 5 ORIGINAL DEPOSITION REVISED PRIOR TO RELEASE 1HEX 57 REMARK 5 TRACKING NUMBER: T5331, DATE REVISED: 18-NOV-94 1HEX 58 REMARK 6 1HEXA 4 REMARK 6 THE SEQUENCE HAS NOT BEEN REPORTED. IT WAS DERIVED FROM 1HEXA 5 REMARK 6 THE SEQUENCE OF IMADA ET AL., 1991, WITH UNPUBLISHED 1HEXA 6 REMARK 6 CORRECTION BY J. HURLEY & A. DEAN, LISTED IN THE JRNL 1HEXA 7 REMARK 6 REFERENCE ABOVE. 1HEXA 8 REMARK 7 1HEXA 9 REMARK 7 CORRECTION. UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. 1HEXA 10 REMARK 7 REMOVE REMARK 6 AND RENUMBER SUBSEQUENT REMARK. 1HEXA 11 REMARK 7 15-MAY-95. 1HEXA 12 SEQRES 1 345 MET LYS VAL ALA VAL LEU PRO GLY ASP GLY ILE GLY PRO 1HEX 96 SEQRES 2 345 GLU VAL THR GLU ALA ALA LEU LYS VAL LEU ARG ALA LEU 1HEX 97 SEQRES 3 345 ASP GLU ALA GLU GLY LEU GLY LEU ALA TYR GLU VAL PHE 1HEX 98 SEQRES 4 345 PRO PHE GLY GLY ALA ALA ILE ASP ALA PHE GLY GLU PRO 1HEX 99 SEQRES 5 345 PHE PRO GLU PRO THR ARG LYS GLY VAL GLU GLU ALA GLU 1HEX 100 SEQRES 6 345 ALA VAL LEU LEU GLY SER VAL GLY GLY PRO LYS TRP ASP 1HEX 101 SEQRES 7 345 GLY LEU PRO ARG LYS ILE ARG PRO GLU THR GLY LEU LEU 1HEX 102 SEQRES 8 345 SER LEU ARG LYS SER GLN ASP LEU PHE ALA ASN LEU ARG 1HEX 103 SEQRES 9 345 PRO ALA LYS VAL PHE PRO GLY LEU GLU ARG LEU SER PRO 1HEX 104 SEQRES 10 345 LEU LYS GLU GLU ILE ALA ARG GLY VAL ASP VAL LEU ILE 1HEX 105 SEQRES 11 345 VAL ARG GLU LEU THR GLY GLY ILE TYR PHE GLY GLU PRO 1HEX 106 SEQRES 12 345 ARG GLY MET SER GLU ALA GLU ALA TRP ASN THR GLU ARG 1HEX 107 SEQRES 13 345 TYR SER LYS PRO GLU VAL GLU ARG VAL ALA ARG VAL ALA 1HEX 108 SEQRES 14 345 PHE GLU ALA ALA ARG LYS ARG ARG LYS HIS VAL VAL SER 1HEX 109 SEQRES 15 345 VAL ASP LYS ALA ASN VAL LEU GLU VAL GLY GLU PHE TRP 1HEX 110 SEQRES 16 345 ARG LYS THR VAL GLU GLU VAL GLY ARG GLY TYR PRO ASP 1HEX 111 SEQRES 17 345 VAL ALA LEU GLU HIS GLN TYR VAL ASP ALA MET ALA MET 1HEX 112 SEQRES 18 345 HIS LEU VAL ARG SER PRO ALA ARG PHE ASP VAL VAL VAL 1HEX 113 SEQRES 19 345 THR GLY ASN ILE PHE GLY ASP ILE LEU SER ASP LEU ALA 1HEX 114 SEQRES 20 345 SER VAL LEU PRO GLY SER LEU GLY LEU LEU PRO SER ALA 1HEX 115 SEQRES 21 345 SER LEU GLY ARG GLY THR PRO VAL PHE GLU PRO VAL HIS 1HEX 116 SEQRES 22 345 GLY SER ALA PRO ASP ILE ALA GLY LYS GLY ILE ALA ASN 1HEX 117 SEQRES 23 345 PRO THR ALA ALA ILE LEU SER ALA ALA MET MET LEU GLU 1HEX 118 SEQRES 24 345 HIS ALA PHE GLY LEU VAL GLU LEU ALA ARG LYS VAL GLU 1HEX 119 SEQRES 25 345 ASP ALA VAL ALA LYS ALA LEU LEU GLU THR PRO PRO PRO 1HEX 120 SEQRES 26 345 ASP LEU GLY GLY SER ALA GLY THR GLU ALA PHE THR ALA 1HEX 121 SEQRES 27 345 THR VAL LEU ARG HIS LEU ALA 1HEX 122 FTNOTE 1 1HEX 123 FTNOTE 1 CIS PROLINE - PRO 143 1HEX 124 HET NAD 400 88 NICOTINAMIDE-ADENINE-DINUCLEOTIDE 1HEX 125 FORMUL 2 NAD C21 H28 N7 O14 P2 1HEX 126 FORMUL 3 HOH *44(H2 O1) 1HEX 127 CRYST1 105.100 105.100 190.400 90.00 90.00 120.00 P 61 2 2 12 1HEX 128 ORIGX1 1.000000 0.000000 0.000000 0.00000 1HEX 129 ORIGX2 0.000000 1.000000 0.000000 0.00000 1HEX 130 ORIGX3 0.000000 0.000000 1.000000 0.00000 1HEX 131 SCALE1 0.009515 0.005493 0.000000 0.00000 1HEX 132 SCALE2 0.000000 0.010987 0.000000 0.00000 1HEX 133 SCALE3 0.000000 0.000000 0.005252 0.00000 1HEX 134