HEADER OXIDOREDUCTASE 22-AUG-91 2TPR COMPND TRYPANOTHIONE REDUCTASE (E.C.1.6.4.8) SOURCE (CRITHIDIA FASCICULATA) AUTHOR J.KURIYAN,X.-*P.KONG,T.S.R.KRISHNA REVDAT 1 31-OCT-93 2TPR 0 JRNL AUTH J.KURIYAN,X.-P.KONG,T.S.R.KRISHNA,R.M.SWEET, JRNL AUTH 2 N.J.MURGOLO,H.FIELD,A.CERAMI,G.B.HENDERSON JRNL TITL X-RAY STRUCTURE OF TRYPANOTHIONE REDUCTASE FROM JRNL TITL 2 CRITHIDIA FASCICULATA AT 2.4 ANGSTROMS RESOLUTION JRNL REF PROC.NAT.ACAD.SCI.USA V. 88 8764 1991 JRNL REFN ASTM PNASA6 US ISSN 0027-8424 040 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.KURIYAN,L.WONG,B.D.GUENTHER,N.J.MURGOLO,A.CERAMI, REMARK 1 AUTH 2 G.B.HENDERSON REMARK 1 TITL PRELIMINARY CRYSTALLOGRAPHIC ANALYSIS OF REMARK 1 TITL 2 TRYPANOTHIONE REDUCTASE FROM CRITHIDIA REMARK 1 TITL 3 FASCICULATA REMARK 1 REF J.MOL.BIOL. V. 215 335 1990 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 REMARK 1 REFERENCE 2 REMARK 1 AUTH S.L.SHAMES,A.H.FAIRLAMB,A.CERAMI,C.T.WALSH REMARK 1 TITL PURIFICATION AND CHARACTERIZATION OF REMARK 1 TITL 2 TRYPANOTHIONE REDUCTASE FROM CRITHIDIA REMARK 1 TITL 3 FASCICULATA, A NEWLY DISCOVERED MEMBER OF THE REMARK 1 TITL 4 FAMILY OF DISULFIDE-CONTAINING FLAVOPROTEIN REMARK 1 TITL 5 REDUCTASES REMARK 1 REF BIOCHEMISTRY V. 25 3519 1986 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.4 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM X-PLOR REMARK 3 AUTHORS BRUNGER REMARK 3 R VALUE 0.18 REMARK 3 RMSD BOND DISTANCES 0.011 ANGSTROMS REMARK 3 RMSD BOND ANGLES 2.70 DEGREES REMARK 4 REMARK 4 THE LAST EIGHT RESIDUES ARE MISSING FROM THE MODEL DUE TO REMARK 4 LACK OF DENSITY. RESIDUE 408 IS INCOMPLETE. SEQRES 1 A 490 SER ARG ALA TYR ASP LEU VAL VAL ILE GLY ALA GLY SER SEQRES 2 A 490 GLY GLY LEU GLU ALA GLY TRP ASN ALA ALA SER LEU HIS SEQRES 3 A 490 LYS LYS ARG VAL ALA VAL ILE ASP LEU GLN LYS HIS HIS SEQRES 4 A 490 GLY PRO PRO HIS TYR ALA ALA LEU GLY GLY THR CYS VAL SEQRES 5 A 490 ASN VAL GLY CYS VAL PRO LYS LYS LEU MET VAL THR GLY SEQRES 6 A 490 ALA ASN TYR MET ASP THR ILE ARG GLU SER ALA GLY PHE SEQRES 7 A 490 GLY TRP GLU LEU ASP ARG GLU SER VAL ARG PRO ASN TRP SEQRES 8 A 490 LYS ALA LEU ILE ALA ALA LYS ASN LYS ALA VAL SER GLY SEQRES 9 A 490 ILE ASN ASP SER TYR GLU GLY MET PHE ALA ASP THR GLU SEQRES 10 A 490 GLY LEU THR PHE HIS GLN GLY PHE GLY ALA LEU GLN ASP SEQRES 11 A 490 ASN HIS THR VAL LEU VAL ARG GLU SER ALA ASP PRO ASN SEQRES 12 A 490 SER ALA VAL LEU GLU THR LEU ASP THR GLU TYR ILE LEU SEQRES 13 A 490 LEU ALA THR GLY SER TRP PRO GLN HIS LEU GLY ILE GLU SEQRES 14 A 490 GLY ASP ASP LEU CYS ILE THR SER ASN GLU ALA PHE TYR SEQRES 15 A 490 LEU ASP GLU ALA PRO LYS ARG ALA LEU CYS VAL GLY GLY SEQRES 16 A 490 GLY TYR ILE SER ILE GLU PHE ALA GLY ILE PHE ASN ALA SEQRES 17 A 490 TYR LYS ALA ARG GLY GLY GLN VAL ASP LEU ALA TYR ARG SEQRES 18 A 490 GLY ASP MET ILE LEU ARG GLY PHE ASP SER GLU LEU ARG SEQRES 19 A 490 LYS GLN LEU THR GLU GLN LEU ARG ALA ASN GLY ILE ASN SEQRES 20 A 490 VAL ARG THR HIS GLU ASN PRO ALA LYS VAL THR LYS ASN SEQRES 21 A 490 ALA ASP GLY THR ARG HIS VAL VAL PHE GLU SER GLY ALA SEQRES 22 A 490 GLU ALA ASP TYR ASP VAL VAL MET LEU ALA ILE GLY ARG SEQRES 23 A 490 VAL PRO ARG SER GLN THR LEU GLN LEU GLU LYS ALA GLY SEQRES 24 A 490 VAL GLU VAL ALA LYS ASN GLY ALA ILE LYS VAL ASP ALA SEQRES 25 A 490 TYR SER LYS THR ASN VAL ASP ASN ILE TYR ALA ILE GLY SEQRES 26 A 490 ASP VAL THR ASP ARG VAL MET LEU THR PRO VAL ALA ILE SEQRES 27 A 490 ASN GLU GLY ALA ALA PHE VAL ASP THR VAL PHE ALA ASN SEQRES 28 A 490 LYS PRO ARG ALA THR ASP HIS THR LYS VAL ALA CYS ALA SEQRES 29 A 490 VAL PHE SER ILE PRO PRO MET GLY VAL CYS GLY TYR VAL SEQRES 30 A 490 GLU GLU ASP ALA ALA LYS LYS TYR ASP GLN VAL ALA VAL SEQRES 31 A 490 TYR GLU SER SER PHE THR PRO LEU MET HIS ASN ILE SER SEQRES 32 A 490 GLY SER THR TYR LYS LYS PHE MET VAL ARG ILE VAL THR SEQRES 33 A 490 ASN HIS ALA ASP GLY GLU VAL LEU GLY VAL HIS MET LEU SEQRES 34 A 490 GLY ASP SER SER PRO GLU ILE ILE GLN SER VAL ALA ILE SEQRES 35 A 490 CYS LEU LYS MET GLY ALA LYS ILE SER ASP VAL TYR ASN SEQRES 36 A 490 THR ILE GLY VAL HIS PRO THR SER ALA GLU GLU LEU CYS SEQRES 37 A 490 SER MET ARG THR PRO ALA TYR PHE TYR GLU LYS GLY LYS SEQRES 38 A 490 ARG VAL GLU LYS ILE ASP SER ASN LEU SEQRES 1 B 490 SER ARG ALA TYR ASP LEU VAL VAL ILE GLY ALA GLY SER SEQRES 2 B 490 GLY GLY LEU GLU ALA GLY TRP ASN ALA ALA SER LEU HIS SEQRES 3 B 490 LYS LYS ARG VAL ALA VAL ILE ASP LEU GLN LYS HIS HIS SEQRES 4 B 490 GLY PRO PRO HIS TYR ALA ALA LEU GLY GLY THR CYS VAL SEQRES 5 B 490 ASN VAL GLY CYS VAL PRO LYS LYS LEU MET VAL THR GLY SEQRES 6 B 490 ALA ASN TYR MET ASP THR ILE ARG GLU SER ALA GLY PHE SEQRES 7 B 490 GLY TRP GLU LEU ASP ARG GLU SER VAL ARG PRO ASN TRP SEQRES 8 B 490 LYS ALA LEU ILE ALA ALA LYS ASN LYS ALA VAL SER GLY SEQRES 9 B 490 ILE ASN ASP SER TYR GLU GLY MET PHE ALA ASP THR GLU SEQRES 10 B 490 GLY LEU THR PHE HIS GLN GLY PHE GLY ALA LEU GLN ASP SEQRES 11 B 490 ASN HIS THR VAL LEU VAL ARG GLU SER ALA ASP PRO ASN SEQRES 12 B 490 SER ALA VAL LEU GLU THR LEU ASP THR GLU TYR ILE LEU SEQRES 13 B 490 LEU ALA THR GLY SER TRP PRO GLN HIS LEU GLY ILE GLU SEQRES 14 B 490 GLY ASP ASP LEU CYS ILE THR SER ASN GLU ALA PHE TYR SEQRES 15 B 490 LEU ASP GLU ALA PRO LYS ARG ALA LEU CYS VAL GLY GLY SEQRES 16 B 490 GLY TYR ILE SER ILE GLU PHE ALA GLY ILE PHE ASN ALA SEQRES 17 B 490 TYR LYS ALA ARG GLY GLY GLN VAL ASP LEU ALA TYR ARG SEQRES 18 B 490 GLY ASP MET ILE LEU ARG GLY PHE ASP SER GLU LEU ARG SEQRES 19 B 490 LYS GLN LEU THR GLU GLN LEU ARG ALA ASN GLY ILE ASN SEQRES 20 B 490 VAL ARG THR HIS GLU ASN PRO ALA LYS VAL THR LYS ASN SEQRES 21 B 490 ALA ASP GLY THR ARG HIS VAL VAL PHE GLU SER GLY ALA SEQRES 22 B 490 GLU ALA ASP TYR ASP VAL VAL MET LEU ALA ILE GLY ARG SEQRES 23 B 490 VAL PRO ARG SER GLN THR LEU GLN LEU GLU LYS ALA GLY SEQRES 24 B 490 VAL GLU VAL ALA LYS ASN GLY ALA ILE LYS VAL ASP ALA SEQRES 25 B 490 TYR SER LYS THR ASN VAL ASP ASN ILE TYR ALA ILE GLY SEQRES 26 B 490 ASP VAL THR ASP ARG VAL MET LEU THR PRO VAL ALA ILE SEQRES 27 B 490 ASN GLU GLY ALA ALA PHE VAL ASP THR VAL PHE ALA ASN SEQRES 28 B 490 LYS PRO ARG ALA THR ASP HIS THR LYS VAL ALA CYS ALA SEQRES 29 B 490 VAL PHE SER ILE PRO PRO MET GLY VAL CYS GLY TYR VAL SEQRES 30 B 490 GLU GLU ASP ALA ALA LYS LYS TYR ASP GLN VAL ALA VAL SEQRES 31 B 490 TYR GLU SER SER PHE THR PRO LEU MET HIS ASN ILE SER SEQRES 32 B 490 GLY SER THR TYR LYS LYS PHE MET VAL ARG ILE VAL THR SEQRES 33 B 490 ASN HIS ALA ASP GLY GLU VAL LEU GLY VAL HIS MET LEU SEQRES 34 B 490 GLY ASP SER SER PRO GLU ILE ILE GLN SER VAL ALA ILE SEQRES 35 B 490 CYS LEU LYS MET GLY ALA LYS ILE SER ASP VAL TYR ASN SEQRES 36 B 490 THR ILE GLY VAL HIS PRO THR SER ALA GLU GLU LEU CYS SEQRES 37 B 490 SER MET ARG THR PRO ALA TYR PHE TYR GLU LYS GLY LYS SEQRES 38 B 490 ARG VAL GLU LYS ILE ASP SER ASN LEU FTNOTE 1 FTNOTE 1 CIS PROLINE - PRO A 42 FTNOTE 2 FTNOTE 2 CIS PROLINE - PRO A 369 FTNOTE 3 FTNOTE 3 CIS PROLINE - PRO A 461 FTNOTE 4 FTNOTE 4 CIS PROLINE - PRO B 42 FTNOTE 5 FTNOTE 5 CIS PROLINE - PRO B 369 FTNOTE 6 FTNOTE 6 CIS PROLINE - PRO B 461 HET FAD A 500 53 FLAVIN-ADENINE DINUCLEOTIDE HET FAD B 500 53 FLAVIN-ADENINE DINUCLEOTIDE FORMUL 3 FAD 2(C27 H33 N9 O15 P2) FORMUL 4 HOH *350(H2 O1) SSBOND 1 CYS A 51 CYS A 56 SSBOND 2 CYS B 51 CYS B 56 CRYST1 60.000 161.800 61.500 90.00 104.10 90.00 P 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 0.016667 0.000000 0.004186 0.00000 SCALE2 0.000000 0.006180 0.000000 0.00000 SCALE3 0.000000 0.000000 0.016765 0.00000