HEADER TRANSPORT PROTEIN 14-DEC-00 1HQB
TITLE TERTIARY STRUCTURE OF APO-D-ALANYL CARRIER PROTEIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: APO-D-ALANYL CARRIER PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 2-81;
COMPND 5 SYNONYM: APO-DCP;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: LACTOBACILLUS CASEI;
SOURCE 3 ORGANISM_TAXID: 1582;
SOURCE 4 GENE: DLTC;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PDCP1
KEYWDS 3-HELIX BUNDLE, TRANSPORT PROTEIN
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR B.F.VOLKMAN,Q.ZHANG,D.V.DEBABOV,E.RIVERA,G.KRESHECK,F.C.NEUHAUS
REVDAT 4 23-FEB-22 1HQB 1 REMARK
REVDAT 3 24-FEB-09 1HQB 1 VERSN
REVDAT 2 01-APR-03 1HQB 1 JRNL
REVDAT 1 01-AUG-01 1HQB 0
JRNL AUTH B.F.VOLKMAN,Q.ZHANG,D.V.DEBABOV,E.RIVERA,G.C.KRESHECK,
JRNL AUTH 2 F.C.NEUHAUS
JRNL TITL BIOSYNTHESIS OF D-ALANYL-LIPOTEICHOIC ACID: THE TERTIARY
JRNL TITL 2 STRUCTURE OF APO-D-ALANYL CARRIER PROTEIN.
JRNL REF BIOCHEMISTRY V. 40 7964 2001
JRNL REFN ISSN 0006-2960
JRNL PMID 11434765
JRNL DOI 10.1021/BI010355A
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH D.V.DEBABOV,M.P.HEATON,Q.ZHANG,K.D.STEWART,R.H.LAMBALOT,
REMARK 1 AUTH 2 F.C.NEUHAUS
REMARK 1 TITL THE D-ALANYL CARRIER PROTEIN IN LACTOBACILLUS CASEI:
REMARK 1 TITL 2 CLONING, SEQUENCING AND EXPRESSION OF DLTC
REMARK 1 REF J.BACTERIOL. V. 178 3869 1996
REMARK 1 REFN ISSN 0021-9193
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.5
REMARK 3 AUTHORS : PETER GUNTERT
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 1582 NON-TRIVIAL UPPER-LIMIT DISTANCE CONSTRAINTS (332 LONG-
REMARK 3 RANGE, 560 MEDIUM-RANGE, 372 SEQUENTIAL AND 318 INTRARESIDUE),
REMARK 3 DERIVED FROM 3288 ASSIGNED NOES FROM 4 2D AND 3D SPECTRA. THIS
REMARK 3 CORRESPONDS TO AN AVERAGE OF 19.8 CONSTRAINTS/RESIDUE. NO
REMARK 3 ADDITIONAL CONSTRAINTS WERE INCLUDED. STRUCTURES WERE GENERATED
REMARK 3 USING THE ANNEAL FUNCTION OF THE PROGRAM DYANA 1.5, WITH 8000
REMARK 3 TORSION ANGLE DYNAMICS STEPS FOR EACH STRUCTURE. THE AVERAGE
REMARK 3 DYANA TARGET FUNCTION FOR THE 30 CONFORMERS WAS 0.68 +/- 0.11.
REMARK 3 THE AVERAGE BACKBONE ATOMIC RMSD TO THE MEAN STRUCTURE FOR
REMARK 3 RESIDUES 4-81 IS 0.43 +/- 0.08 ANGSTROMS, AND 0.86 +/- 0.09 FOR
REMARK 3 ALL NON-HYDROGEN ATOMS (RESIDUES 4-81).
REMARK 4
REMARK 4 1HQB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-DEC-00.
REMARK 100 THE DEPOSITION ID IS D_1000012513.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298.00
REMARK 210 PH : 5.80
REMARK 210 IONIC STRENGTH : 50 MM PHOSPHATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.2 MM [U-15N]APO-DCP, 50 MM
REMARK 210 PHOSPHATE BUFFER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; 2D 15N-
REMARK 210 FILTERED NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 95, NMRPIPE, XWINNMR 2.3,
REMARK 210 XEASY 1.3
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: COMPLETE RESONANCE ASSIGNMENTS OBTAINED WITH TRIPLE
REMARK 210 -RESONANCE NMR DATA AS DESCRIBED IN THE PRIMARY CITATION.
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 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 H LEU A 31 O ASP A 68 1.47
REMARK 500 O LEU A 49 H VAL A 55 1.50
REMARK 500 O ASP A 63 H GLU A 66 1.50
REMARK 500 O ASN A 8 H ASP A 12 1.51
REMARK 500
REMARK 500 REMARK: NULL
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 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ASP A 21 37.25 -91.95
REMARK 500 LYS A 25 -75.24 -111.63
REMARK 500 ASP A 28 33.97 -155.49
REMARK 500 ASP A 38 -60.98 -130.00
REMARK 500 SER A 39 -53.16 -179.42
REMARK 500 SER A 51 -58.79 -124.04
REMARK 500 VAL A 59 -45.55 -136.70
REMARK 500 SER A 60 -35.05 -36.10
REMARK 500 GLU A 61 66.90 178.39
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1ACP RELATED DB: PDB
REMARK 900 FAS ACYL CARRIER PROTEIN FROM E. COLI.
DBREF 1HQB A 2 81 UNP P55153 DLTC_LACRH 2 81
SEQRES 1 A 80 ALA ASP GLU ALA ILE LYS ASN GLY VAL LEU ASP ILE LEU
SEQRES 2 A 80 ALA ASP LEU THR GLY SER ASP ASP VAL LYS LYS ASN LEU
SEQRES 3 A 80 ASP LEU ASN LEU PHE GLU THR GLY LEU LEU ASP SER MET
SEQRES 4 A 80 GLY THR VAL GLN LEU LEU LEU GLU LEU GLN SER GLN PHE
SEQRES 5 A 80 GLY VAL ASP ALA PRO VAL SER GLU PHE ASP ARG LYS GLU
SEQRES 6 A 80 TRP ASP THR PRO ASN LYS ILE ILE ALA LYS VAL GLU GLN
SEQRES 7 A 80 ALA GLN
HELIX 1 1 ASP A 3 GLY A 19 1 17
HELIX 2 2 SER A 39 GLN A 50 1 12
HELIX 3 3 THR A 69 GLN A 79 1 11
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
(ATOM LINES ARE NOT SHOWN.)
END
