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HEADER TRANSFERASE 06-NOV-99 1DD2 TITLE BIOTIN CARBOXYL CARRIER DOMAIN OF TRANSCARBOXYLASE (TC 1.3S) COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRANSCARBOXYLASE 1.3S SUBUNIT; COMPND 3 CHAIN: A; COMPND 4 EC: 2.1.3.1; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PROPIONIBACTERIUM FREUDENREICHII SOURCE 3 SUBSP. SHERMANII; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: HB101; SOURCE 7 EXPRESSION_SYSTEM_VECTOR: PET20B KEYWDS ANTIPARALLEL BETA SHEET, HAMMERHEAD, BIOCYTIN EXPDTA NMR, 32 STRUCTURES AUTHOR D.V.REDDY,B.C.SHENOY,P.R.CAREY,F.D.SONNICHSEN REVDAT 2 01-APR-03 1DD2 1 JRNL REVDAT 1 24-MAR-00 1DD2 0 JRNL AUTH D.V.REDDY,B.C.SHENOY,P.R.CAREY,F.D.SONNICHSEN JRNL TITL HIGH RESOLUTION SOLUTION STRUCTURE OF THE 1.3S JRNL TITL 2 SUBUNIT OF TRANSCARBOXYLASE FROM PROPIONIBACTERIUM JRNL TITL 3 SHERMANII. JRNL REF BIOCHEMISTRY V. 39 2509 2000 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH D.V.REDDY,S.ROTHEMUND,B.C.SHENOY,P.R.CAREY, REMARK 1 AUTH 2 F.D.SONNICHSEN REMARK 1 TITL STRUCTURAL CHARACTERIZATION OF THE ENTIRE 1.3S REMARK 1 TITL 2 SUBUNIT OF TRANSCARBOXYLASE FROM PROPIONIBACTERIUM REMARK 1 TITL 3 SHERMANII REMARK 1 REF PROTEIN SCI. V. 7 2156 1998 REMARK 1 REFN ASTM PRCIEI US ISSN 0961-8368 REMARK 1 REFERENCE 2 REMARK 1 AUTH D.V.REDDY,B.C.SHENOY,P.R.CAREY,F.D.SONNICHSEN REMARK 1 TITL ABSENCE OF OBSERVABLE BIOTIN-PROTEIN INTERACTIONS REMARK 1 TITL 2 IN THE 1.3S SUBUNIT OF TRANSCARBOXYLASE: AN NMR REMARK 1 TITL 3 STUDY REMARK 1 REF BIOCHEMISTRY V. 36 14676 1997 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.81 REMARK 3 AUTHORS : BRUENGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: DG_SUB_EMBED, DGSA, REFINE WITH REMARK 3 DIRECT J-REFINEMENT REMARK 4 REMARK 4 1DD2 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 (2007-03-16) REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . REMARK 100 THE RCSB ID CODE IS RCSB009983. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 20 REMARK 210 PH : 6.7 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 2 MM PROTEIN, N15/C13 LABELED REMARK 210 TC 1.3S 1-123, BIOTIN REMARK 210 (UNLABELED) COVALENTLY REMARK 210 ATTACHED TO LYS 89; 2 MM REMARK 210 PROTEIN, N15/C13 LABELED TC REMARK 210 1.3S 1-123, BIOTIN (UNLABELED) REMARK 210 COVALENTLY ATTACHED TO LYS 89; REMARK 210 2MM PROTEIN, N15 LABELED, TC REMARK 210 1.3S 1-123, BIOTIN (UNLABELED) REMARK 210 COVALENTLY ATTACHED TO LYS 89 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY, 3D_ REMARK 210 15N-SEPARATED_NOESY, HNHA, 4D_ REMARK 210 13C-SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE SGI6X.M4, PIPP 3.7.3, REMARK 210 X-PLOR 3.81 REMARK 210 METHOD USED : DISTANCE GEOMETRY/SIMULATED REMARK 210 ANNEALING HYBRID METHOD REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 32 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE REMARK 210 COVALENT GEOMETRY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1DCZ REMARK 210 REMARK 210 REMARK: BIOTIN ATTACHED TO LYS 89 WAS OMITTED FROM COORDINATES. REMARK 210 RESIDUES 1-46 APPEARED UNSTRUCTURED, OMITTED FROM CALCULATIONS REMARK 210 AND COORDINATES. 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 11 ALA A 49 161.99 60.62 REMARK 500 20 LYS A 51 161.27 60.65 REMARK 500 23 ALA A 49 160.97 60.48 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1DCZ RELATED DB: PDB REMARK 900 MINIMIZED AVERAGE STRUCTURE DBREF 1DD2 A 47 123 UNP P02904 BCCP_PROFR 47 123 SEQRES 1 A 77 ALA GLY ALA GLY LYS ALA GLY GLU GLY GLU ILE PRO ALA SEQRES 2 A 77 PRO LEU ALA GLY THR VAL SER LYS ILE LEU VAL LYS GLU SEQRES 3 A 77 GLY ASP THR VAL LYS ALA GLY GLN THR VAL LEU VAL LEU SEQRES 4 A 77 GLU ALA MET LYS MET GLU THR GLU ILE ASN ALA PRO THR SEQRES 5 A 77 ASP GLY LYS VAL GLU LYS VAL LEU VAL LYS GLU ARG ASP SEQRES 6 A 77 ALA VAL GLN GLY GLY GLN GLY LEU ILE LYS ILE GLY SHEET 1 A 4 GLU A 56 PRO A 58 0 SHEET 2 A 4 GLY A 118 ILE A 122 -1 N LEU A 119 O ILE A 57 SHEET 3 A 4 GLY A 100 VAL A 105 -1 N GLU A 103 O LYS A 121 SHEET 4 A 4 THR A 75 VAL A 76 -1 N VAL A 76 O GLY A 100 SHEET 1 B 3 THR A 64 ILE A 68 0 SHEET 2 B 3 THR A 81 GLU A 86 -1 N VAL A 84 O LYS A 67 SHEET 3 B 3 GLU A 91 ASN A 95 -1 N THR A 92 O LEU A 85 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