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HEADER HEME PROTEIN 25-MAR-99 1VRE TITLE SOLUTION STRUCTURE OF COMPONENT IV GLYCERA DIBRANCHIATA TITLE 2 MONOMERIC HEMOGLOBIN-CO COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (GLOBIN, MONOMERIC COMPONENT M-IV); COMPND 3 CHAIN: A; COMPND 4 SYNONYM: GHM4; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GLYCERA DIBRANCHIATA; SOURCE 3 ORGANISM_COMMON: BLOODWORM; SOURCE 4 TISSUE: BLOOD; SOURCE 5 CELL: ERYTHROCYTE; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET9D; SOURCE 9 OTHER_DETAILS: RECOMBINANT PROTEIN WAS PRODUCED IN E. COLI KEYWDS HEME PROTEIN, GLOBIN, OXYGEN TRANSPORT EXPDTA NMR, 29 STRUCTURES AUTHOR B.F.VOLKMAN,S.L.ALAM,J.D.SATTERLEE,J.L.MARKLEY REVDAT 3 20-MAY-99 1VRE 1 LINK REVDAT 2 30-APR-99 1VRE 3 ATOM REVDAT 1 02-APR-99 1VRE 0 JRNL AUTH B.F.VOLKMAN,S.L.ALAM,J.D.SATTERLEE,J.L.MARKLEY JRNL TITL SOLUTION STRUCTURE AND BACKBONE DYNAMICS OF JRNL TITL 2 COMPONENT IV GLYCERA DIBRANCHIATA MONOMERIC JRNL TITL 3 HEMOGLOBIN-CO. JRNL REF BIOCHEMISTRY V. 37 10906 1998 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.L.ALAM,B.F.VOLKMAN,J.L.MARKLEY,J.D.SATTERLEE REMARK 1 TITL DETAILED NMR ANALYSIS OF THE HEME-PROTEIN REMARK 1 TITL 2 INTERACTIONS IN COMPONENT IV GLYCERA DIBRANCHIATA REMARK 1 TITL 3 MONOMERIC HEMOGLOBIN-CO REMARK 1 REF J.BIOMOL.NMR V. 11 19 1998 REMARK 1 REFN ASTM JBNME9 NE ISSN 0925-2738 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.843 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINED ITERATIVELY WITH X-PLOR AND REMARK 3 PERL SCRIPTS WRITTEN IN-HOUSE AS DESCRIBED IN JRNL CITATION REMARK 3 ABOVE REMARK 4 REMARK 4 1VRE 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 RCSB . REMARK 100 THE RCSB ID CODE IS RCSB000719. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 100 MM KCL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 90% H2O/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOEY & QUANTITATIVE J- REMARK 210 CORRELATION REMARK 210 SPECTROMETER FIELD STRENGTH : 499.84 MHZ, 500.13 MHZ, REMARK 210 600.13 MHZ, 750.13 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.843 REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY/ REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 29 REMARK 210 CONFORMERS, SELECTION CRITERIA : NO NOE VIOLATIONS GREATER REMARK 210 THAN 0.2 ANGSTROM, NO DIHEDRAL REMARK 210 RESTRAINT VIOLATIONS GREATER REMARK 210 THAN 2 DEGREES. REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: 3D 15N NOESY-HSQC; 3D 13C NOESY-HSQC; 4D 13C/15N NOESY- REMARK 210 HSQC; 3D HNHB; 3D HNCOHB; 2D JCC; 2D JNC; 3D HNHA; 2D LRCC 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 2 LEU A 73 -79.52 59.78 REMARK 500 2 LYS A 96 -48.99 64.41 REMARK 500 2 ILE A 98 154.09 65.40 REMARK 500 3 LEU A 73 -77.51 60.85 REMARK 500 4 LYS A 96 -57.63 65.66 REMARK 500 5 LEU A 2 165.56 57.06 REMARK 500 5 LEU A 73 -88.89 42.37 REMARK 500 6 LEU A 2 163.82 57.30 REMARK 500 6 LEU A 73 -71.86 63.63 REMARK 500 6 LYS A 96 -54.78 71.94 REMARK 500 6 ILE A 98 156.35 59.48 REMARK 500 8 LEU A 73 -74.23 62.29 REMARK 500 9 PHE A 47 162.60 61.64 REMARK 500 10 ILE A 98 153.21 60.06 REMARK 500 11 LEU A 73 -85.84 51.20 REMARK 500 12 LEU A 73 -87.70 44.59 REMARK 500 12 LYS A 96 -54.24 71.93 REMARK 500 14 LYS A 96 -53.75 72.30 REMARK 500 15 LEU A 2 160.16 57.96 REMARK 500 15 LYS A 96 -54.10 72.55 REMARK 500 17 LEU A 2 141.71 60.02 REMARK 500 17 LEU A 73 -72.07 63.33 REMARK 500 17 LYS A 96 -49.96 72.72 REMARK 500 18 LEU A 73 -88.55 42.73 REMARK 500 20 LEU A 73 -86.20 50.76 REMARK 500 20 ILE A 98 152.11 58.65 REMARK 500 21 LEU A 73 -69.63 64.40 REMARK 500 21 LYS A 96 -48.51 75.13 REMARK 500 22 LEU A 73 -72.45 63.53 REMARK 500 22 LYS A 96 -34.58 76.58 REMARK 500 23 LEU A 2 165.39 56.92 REMARK 500 23 LEU A 73 -77.67 60.22 REMARK 500 23 LYS A 96 -32.14 79.58 REMARK 500 23 ILE A 98 129.81 62.83 REMARK 500 24 ILE A 98 148.05 61.71 REMARK 500 26 LEU A 73 -57.42 66.15 REMARK 500 27 LYS A 96 -48.69 74.64 REMARK 500 29 LEU A 73 -71.76 63.73 REMARK 500 29 ILE A 98 151.89 60.13 DBREF 1VRE A 1 147 UNP P15447 GLB4_GLYDI 1 147 SEQRES 1 A 147 GLY LEU SER ALA ALA GLN ARG GLN VAL VAL ALA SER THR SEQRES 2 A 147 TRP LYS ASP ILE ALA GLY SER ASP ASN GLY ALA GLY VAL SEQRES 3 A 147 GLY LYS GLU CYS PHE THR LYS PHE LEU SER ALA HIS HIS SEQRES 4 A 147 ASP MET ALA ALA VAL PHE GLY PHE SER GLY ALA SER ASP SEQRES 5 A 147 PRO GLY VAL ALA ASP LEU GLY ALA LYS VAL LEU ALA GLN SEQRES 6 A 147 ILE GLY VAL ALA VAL SER HIS LEU GLY ASP GLU GLY LYS SEQRES 7 A 147 MET VAL ALA GLU MET LYS ALA VAL GLY VAL ARG HIS LYS SEQRES 8 A 147 GLY TYR GLY ASN LYS HIS ILE LYS ALA GLU TYR PHE GLU SEQRES 9 A 147 PRO LEU GLY ALA SER LEU LEU SER ALA MET GLU HIS ARG SEQRES 10 A 147 ILE GLY GLY LYS MET ASN ALA ALA ALA LYS ASP ALA TRP SEQRES 11 A 147 ALA ALA ALA TYR ALA ASP ILE SER GLY ALA LEU ILE SER SEQRES 12 A 147 GLY LEU GLN SER HET HEM A 148 73 HET CMO A 149 2 HETNAM HEM PROTOPORPHYRIN IX CONTAINING FE HETNAM CMO CARBON MONOXIDE HETSYN HEM HEME FORMUL 2 HEM C34 H32 FE N4 O4 FORMUL 3 CMO C O HELIX 1 1 ALA A 4 ILE A 17 1 14 HELIX 2 2 ALA A 24 ALA A 37 1 14 HELIX 3 3 ALA A 42 PHE A 45 1 4 HELIX 4 4 PRO A 53 VAL A 70 1 18 HELIX 5 5 MET A 79 GLY A 92 1 14 HELIX 6 6 GLU A 101 ARG A 117 1 17 HELIX 7 7 ALA A 124 GLY A 144 1 21 LINK NE2 HIS A 90 FE HEM A 148 LINK FE HEM A 148 C CMO A 149 SITE 1 LIG 1 HIS A 90 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