HEADER BIOTIN 08-MAR-99 3BDO TITLE SOLUTION STRUCTURE OF APO-BIOTINYL DOMAIN FROM ACETYL TITLE 2 COENZYME A CARBOXYLASE OF ESCHERICHIA COLI DETERMINED BY TITLE 3 TRIPLE-RESONANCE NMR SPECTROSCOPY COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (ACETYL-COA CARBOXYLASE); COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BIOTINYL DOMAIN, RESIDUES 77 - 156; COMPND 5 SYNONYM: HOLO BIOTINYL DOMAIN; COMPND 6 EC: 6.4.1.2; COMPND 7 ENGINEERED: YES; COMPND 8 OTHER_DETAILS: BIOTINYL DOMAIN MADE BY EXPRESSING BIOTIN COMPND 9 DOMAIN SUBGENE IN A STRAIN IN WHICH BIOTIN PROTEIN LIGASE COMPND 10 IS ALSO EXPRESSED, LEADING TO PARTIAL BIOTINYLATION IN VIVO SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 STRAIN: BL21(DE3); SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PTM53 KEYWDS BIOTIN, BIOTINYL DOMAIN, ACETYL COA CARBOXYLASE, SWINGING KEYWDS 2 ARM, NMR SPECTROSCOPY, PROTEIN STRUCTURE EXPDTA NMR, 20 STRUCTURES AUTHOR E.L.ROBERTS,N.SHU,M.J.HOWARD,R.W.BROADHURST,A.CHAPMAN-SMITH, AUTHOR 2 J.C.WALLACE,T.MORRIS,J.E.CRONAN,R.N.PERHAM REVDAT 2 01-APR-03 3BDO 1 JRNL REVDAT 1 26-APR-99 3BDO 0 JRNL AUTH E.L.ROBERTS,N.SHU,M.J.HOWARD,R.W.BROADHURST, JRNL AUTH 2 A.CHAPMAN-SMITH,J.C.WALLACE,T.MORRIS, JRNL AUTH 3 J.E.CRONAN JR.,R.N.PERHAM JRNL TITL SOLUTION STRUCTURES OF APO AND HOLO BIOTINYL JRNL TITL 2 DOMAINS FROM ACETYL COENZYME A CARBOXYLASE OF JRNL TITL 3 ESCHERICHIA COLI DETERMINED BY TRIPLE-RESONANCE JRNL TITL 4 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY. JRNL REF BIOCHEMISTRY V. 38 5045 1999 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. REMARK 4 REMARK 4 3BDO 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 (2007-03-18) REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . REMARK 100 THE RCSB ID CODE IS RCSB000604. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : 20MM SODIUM PHOSPHATE REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 90% WATER/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, NOESY, 15N-1H-HSQC, REMARK 210 HNHA, HNHB, 15N-NOESY-HMQC, REMARK 210 15N-TOCSY-HMQC, HNCACB, 13C- REMARK 210 NOESY-HSQC, HCCH-TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : AM500, AMX600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : AZARA, ANSIG, XPLOR REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 40 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR REMARK 210 SPECTROSCOPY ON 13C, 15N-LABELED PROTEIN 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: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3) REMARK 500 REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 1 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 1 THR A 114 CB THR A 114 OG1 -0.017 REMARK 500 1 LYS A 122 CE LYS A 122 NZ -0.028 REMARK 500 1 THR A 134 CB THR A 134 OG1 -0.017 REMARK 500 2 THR A 94 CB THR A 94 OG1 -0.017 REMARK 500 2 LYS A 122 CE LYS A 122 NZ -0.030 REMARK 500 2 THR A 134 CB THR A 134 OG1 -0.017 REMARK 500 3 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 3 THR A 94 CB THR A 94 OG1 -0.017 REMARK 500 3 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 4 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 4 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 5 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 5 ILE A 155 CA ILE A 155 CB 0.017 REMARK 500 6 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 6 LYS A 122 CE LYS A 122 NZ -0.030 REMARK 500 7 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 8 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 9 THR A 94 CB THR A 94 OG1 -0.018 REMARK 500 9 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 10 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 10 THR A 114 CB THR A 114 OG1 -0.017 REMARK 500 10 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 10 THR A 134 CB THR A 134 OG1 -0.017 REMARK 500 11 THR A 94 CB THR A 94 OG1 -0.017 REMARK 500 11 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 11 THR A 134 CB THR A 134 OG1 -0.017 REMARK 500 12 THR A 94 CB THR A 94 OG1 -0.017 REMARK 500 12 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 13 THR A 90 CB THR A 90 OG1 -0.018 REMARK 500 13 LYS A 122 CE LYS A 122 NZ -0.028 REMARK 500 13 THR A 134 CB THR A 134 OG1 -0.017 REMARK 500 14 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 14 THR A 114 CB THR A 114 OG1 -0.017 REMARK 500 14 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 15 THR A 94 CB THR A 94 OG1 -0.017 REMARK 500 15 THR A 114 CB THR A 114 OG1 -0.017 REMARK 500 15 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 15 THR A 134 CB THR A 134 OG1 -0.017 REMARK 500 16 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 16 LYS A 122 CE LYS A 122 NZ -0.028 REMARK 500 17 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 17 THR A 114 CB THR A 114 OG1 -0.017 REMARK 500 17 LYS A 122 CE LYS A 122 NZ -0.028 REMARK 500 18 THR A 90 CB THR A 90 OG1 -0.017 REMARK 500 18 THR A 94 CB THR A 94 OG1 -0.017 REMARK 500 18 THR A 114 CB THR A 114 OG1 -0.017 REMARK 500 18 LYS A 122 CE LYS A 122 NZ -0.028 REMARK 500 19 THR A 90 CB THR A 90 OG1 -0.018 REMARK 500 19 LYS A 122 CE LYS A 122 NZ -0.029 REMARK 500 20 THR A 94 CB THR A 94 OG1 -0.017 REMARK 500 20 LYS A 122 CE LYS A 122 NZ -0.028 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 1 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 1 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 1 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 1 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 2 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 2 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 3 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 3 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 3 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 3 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 4 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 4 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 4 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 4 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 5 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 5 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 5 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 5 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 6 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 6 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 6 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 6 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 7 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 7 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 7 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 7 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 8 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 8 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 8 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 8 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 9 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 9 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 9 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 9 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 10 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 10 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 10 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 10 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 11 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 11 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 11 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 11 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 12 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 12 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 12 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 12 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 13 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 13 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 13 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 13 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 14 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 14 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 14 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 14 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 15 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 15 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 15 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 15 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 16 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 16 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 16 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 16 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 17 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 17 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 17 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 17 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 18 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 18 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 18 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 18 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 19 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 19 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 19 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.7 DEGREES REMARK 500 19 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.5 DEGREES REMARK 500 20 THR A 90 CA - CB - CG2 ANGL. DEV. = 2.9 DEGREES REMARK 500 20 THR A 94 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 20 THR A 114 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES REMARK 500 20 THR A 134 CA - CB - CG2 ANGL. DEV. = 2.8 DEGREES 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 1 ALA A 101 167.08 56.86 REMARK 500 2 ALA A 76 149.83 57.63 REMARK 500 3 ALA A 76 127.14 70.55 REMARK 500 5 ILE A 103 122.04 87.07 REMARK 500 6 ALA A 101 159.65 67.85 REMARK 500 7 ALA A 76 129.16 67.80 REMARK 500 7 ALA A 101 162.90 71.47 REMARK 500 8 ALA A 101 166.31 68.65 REMARK 500 13 GLU A 77 152.34 71.22 REMARK 500 13 ALA A 101 155.85 75.68 REMARK 500 14 ALA A 76 121.18 61.20 REMARK 500 14 ALA A 101 165.67 56.67 REMARK 500 14 SER A 142 -114.56 21.77 REMARK 500 16 MET A 121 -33.10 90.25 REMARK 500 17 ALA A 101 162.64 57.81 REMARK 500 20 ALA A 76 -81.12 64.11 REMARK 500 20 ALA A 101 159.70 56.88 DBREF 3BDO A 75 156 UNP P0ABD8 BCCP_ECOLI 75 156 SEQRES 1 A 82 ALA ALA GLU ILE SER GLY HIS ILE VAL ARG SER PRO MET SEQRES 2 A 82 VAL GLY THR PHE TYR ARG THR PRO SER PRO ASP ALA LYS SEQRES 3 A 82 ALA PHE ILE GLU VAL GLY GLN LYS VAL ASN VAL GLY ASP SEQRES 4 A 82 THR LEU CYS ILE VAL GLU ALA MET LYS MET MET ASN GLN SEQRES 5 A 82 ILE GLU ALA ASP LYS SER GLY THR VAL LYS ALA ILE LEU SEQRES 6 A 82 VAL GLU SER GLY GLN PRO VAL GLU PHE ASP GLU PRO LEU SEQRES 7 A 82 VAL VAL ILE GLU SHEET 1 A 2 THR A 90 TYR A 92 0 SHEET 2 A 2 ILE A 117 GLU A 119 -1 N GLU A 119 O THR 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