HEADER OXIDOREDUCTASE 08-JUL-92 1ADS COMPND ALDOSE REDUCTASE (E.C.1.1.1.21) COMPLEX WITH NADPH SOURCE HUMAN (HOMO SAPIENS) PLACENTA RECOMBINANT FORM EXPRESSED SOURCE 2 IN (ESCHERICHIA COLI) AUTHOR D.K.WILSON,F.A.QUIOCHO REVDAT 1 31-OCT-93 1ADS 0 JRNL AUTH D.K.WILSON,K.M.BOHREN,K.H.GABBAY,F.A.QUIOCHO JRNL TITL AN UNLIKELY SUGAR SUBSTRATE SITE IN THE 1.65 JRNL TITL 2 ANGSTROMS STRUCTURE OF THE HUMAN ALDOSE REDUCTASE JRNL TITL 3 HOLOENZYME IMPLICATED IN DIABETIC COMPLICATIONS JRNL REF SCIENCE V. 257 81 1992 JRNL REFN ASTM SCIEAS US ISSN 0036-8075 038 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 1.6 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM X-PLOR REMARK 3 AUTHORS BRUNGER REMARK 3 R VALUE 0.200 REMARK 3 RMSD BOND DISTANCES 0.014 ANGSTROMS REMARK 3 RMSD BOND ANGLES 3.13 DEGREES REMARK 3 REMARK 3 RESOLUTION RANGE 10.0 - 1.65 ANGSTROMS REMARK 3 DATA CUTOFF 0.0 SIGMA(F) REMARK 3 REMARK 3 NUMBER OF PROTEIN ATOMS 2513 REMARK 3 NUMBER OF SOLVENT ATOMS 152 SEQRES 1 315 ALA SER ARG LEU LEU LEU ASN ASN GLY ALA LYS MET PRO SEQRES 2 315 ILE LEU GLY LEU GLY THR TRP LYS SER PRO PRO GLY GLN SEQRES 3 315 VAL THR GLU ALA VAL LYS VAL ALA ILE ASP VAL GLY TYR SEQRES 4 315 ARG HIS ILE ASP CYS ALA HIS VAL TYR GLN ASN GLU ASN SEQRES 5 315 GLU VAL GLY VAL ALA ILE GLN GLU LYS LEU ARG GLU GLN SEQRES 6 315 VAL VAL LYS ARG GLU GLU LEU PHE ILE VAL SER LYS LEU SEQRES 7 315 TRP CYS THR TYR HIS GLU LYS GLY LEU VAL LYS GLY ALA SEQRES 8 315 CYS GLN LYS THR LEU SER ASP LEU LYS LEU ASP TYR LEU SEQRES 9 315 ASP LEU TYR LEU ILE HIS TRP PRO THR GLY PHE LYS PRO SEQRES 10 315 GLY LYS GLU PHE PHE PRO LEU ASP GLU SER GLY ASN VAL SEQRES 11 315 VAL PRO SER ASP THR ASN ILE LEU ASP THR TRP ALA ALA SEQRES 12 315 MET GLU GLU LEU VAL ASP GLU GLY LEU VAL LYS ALA ILE SEQRES 13 315 GLY ILE SER ASN PHE ASN HIS LEU GLN VAL GLU MET ILE SEQRES 14 315 LEU ASN LYS PRO GLY LEU LYS TYR LYS PRO ALA VAL ASN SEQRES 15 315 GLN ILE GLU CYS HIS PRO TYR LEU THR GLN GLU LYS LEU SEQRES 16 315 ILE GLN TYR CYS GLN SER LYS GLY ILE VAL VAL THR ALA SEQRES 17 315 TYR SER PRO LEU GLY SER PRO ASP ARG PRO TRP ALA LYS SEQRES 18 315 PRO GLU ASP PRO SER LEU LEU GLU ASP PRO ARG ILE LYS SEQRES 19 315 ALA ILE ALA ALA LYS HIS ASN LYS THR THR ALA GLN VAL SEQRES 20 315 LEU ILE ARG PHE PRO MET GLN ARG ASN LEU VAL VAL ILE SEQRES 21 315 PRO LYS SER VAL THR PRO GLU ARG ILE ALA GLU ASN PHE SEQRES 22 315 LYS VAL PHE ASP PHE GLU LEU SER SER GLN ASP MET THR SEQRES 23 315 THR LEU LEU SER TYR ASN ARG ASN TRP ARG VAL CYS ALA SEQRES 24 315 LEU LEU SER CYS THR SER HIS LYS ASP TYR PRO PHE HIS SEQRES 25 315 GLU GLU PHE FTNOTE 1 FTNOTE 1 RESIDUES 222 AND 225 ARE CIS PROLINES. FTNOTE 2 FTNOTE 2 SIDE CHAIN ATOMS OF ASN 129 WERE OMITTED BECAUSE OF FTNOTE 2 DISORDER. HET NAP 350 48 NADP+ FORMUL 2 NAP C21 H26 N7 O17 P3 + FORMUL 3 HOH *104(H2 O1) CRYST1 50.000 67.120 92.020 90.00 90.00 90.00 P 21 21 21 4 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 0.020000 0.000000 0.000000 0.00000 SCALE2 0.000000 0.014899 0.000000 0.00000 SCALE3 0.000000 0.000000 0.010867 0.00000