Header list of 2ajj.pdb file
Complete list - g 9 2 Bytes
HEADER MEMBRANE PROTEIN 02-AUG-05 2AJJ
TITLE NMR STRUCTURE OF THE IN-PLANE MEMBRANE ANCHOR DOMAIN [1-28] OF THE
TITLE 2 MONOTOPIC NON STRUCTURAL PROTEIN 5A (NS5A) OF BOVINE VIRAL DIARRHEA
TITLE 3 VIRUS (BVDV)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NONSTRUCTURAL PROTEIN 5A;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: BVDV NS5A;
COMPND 5 SYNONYM: NS5A;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE
SOURCE 4 IS NATURALLY FOUND IN BOVINE VIRAL DIARRHEA VIRUS 1, STRAIN CP7.
KEYWDS IN-PLANE MEMBRANE ANCHOR DOMAIN, AMPHIPATHIC ALPHA-HELIX, MEMBRANE
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 31
AUTHOR N.SAPAY,R.MONTSERRET,C.CHIPOT,V.BRASS,D.MORADPOUR,G.DELEAGE,F.PENIN
REVDAT 5 14-JUN-23 2AJJ 1 REMARK
REVDAT 4 05-FEB-20 2AJJ 1 REMARK
REVDAT 3 24-FEB-09 2AJJ 1 VERSN
REVDAT 2 31-OCT-06 2AJJ 1 JRNL
REVDAT 1 23-AUG-05 2AJJ 0
JRNL AUTH N.SAPAY,R.MONTSERRET,C.CHIPOT,V.BRASS,D.MORADPOUR,G.DELEAGE,
JRNL AUTH 2 F.PENIN
JRNL TITL NMR STRUCTURE AND MOLECULAR DYNAMICS OF THE IN-PLANE
JRNL TITL 2 MEMBRANE ANCHOR OF NONSTRUCTURAL PROTEIN 5A FROM BOVINE
JRNL TITL 3 VIRAL DIARRHEA VIRUS.
JRNL REF BIOCHEMISTRY V. 45 2221 2006
JRNL REFN ISSN 0006-2960
JRNL PMID 16475810
JRNL DOI 10.1021/BI0517685
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XPLOR-NIH 2.0.6, XPLOR-NIH 2.0.6
REMARK 3 AUTHORS : BRUNGER A.T. (XPLOR-NIH), BRUNGER A.T. (XPLOR-NIH)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2AJJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-AUG-05.
REMARK 100 THE DEPOSITION ID IS D_1000033968.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 313
REMARK 210 PH : 4.5; 4.5
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2 MM BVDV NS5A[1-28], 50% 2,2,2
REMARK 210 -TRIFLUOROETHANOL-D2 , 50% H2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; 1H 13C HSQC;
REMARK 210 DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1, SPARKY 3.110, PROCHECK
REMARK 210 -NMR 3.5.4
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING AND ENERGY MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 31
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NULL
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: 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 1 ASN A 3 -147.35 -153.34
REMARK 500 1 TYR A 4 -34.99 -159.70
REMARK 500 2 ASN A 3 -177.82 61.50
REMARK 500 2 TYR A 4 -56.60 -163.33
REMARK 500 2 TRP A 27 -53.44 -165.88
REMARK 500 3 ASN A 3 -70.49 -116.75
REMARK 500 3 TYR A 4 -56.26 -171.35
REMARK 500 3 TRP A 27 -156.72 50.32
REMARK 500 4 ASN A 3 -164.83 58.80
REMARK 500 4 TYR A 4 -35.95 -166.04
REMARK 500 4 TRP A 27 -151.16 55.74
REMARK 500 5 ASN A 3 -168.49 57.37
REMARK 500 5 TYR A 4 -36.27 -165.01
REMARK 500 7 TRP A 27 -51.29 -163.54
REMARK 500 8 TRP A 27 -39.51 -169.49
REMARK 500 9 TRP A 27 -59.48 -144.15
REMARK 500 11 ASN A 3 -123.77 -102.85
REMARK 500 12 ASN A 3 -75.43 -127.67
REMARK 500 13 TRP A 27 73.55 56.18
REMARK 500 14 TYR A 4 -52.15 -154.07
REMARK 500 15 TYR A 4 -51.36 -147.04
REMARK 500 15 TRP A 27 -165.65 56.81
REMARK 500 16 ASN A 3 -155.53 55.35
REMARK 500 19 TYR A 4 46.65 34.98
REMARK 500 22 TYR A 4 -65.92 -166.43
REMARK 500 23 ASN A 3 -56.77 -157.10
REMARK 500 24 TYR A 4 -54.41 -163.62
REMARK 500 25 ASN A 3 179.34 67.70
REMARK 500 26 ASN A 3 -168.29 57.61
REMARK 500 27 ASN A 3 -170.99 64.81
REMARK 500 29 ASN A 3 -43.03 -155.94
REMARK 500 29 TYR A 4 -66.01 -161.33
REMARK 500 30 ASN A 3 -171.06 59.53
REMARK 500 30 TYR A 4 -55.55 -163.31
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 ARG A 18 0.30 SIDE CHAIN
REMARK 500 2 ARG A 18 0.30 SIDE CHAIN
REMARK 500 3 ARG A 18 0.30 SIDE CHAIN
REMARK 500 4 ARG A 18 0.31 SIDE CHAIN
REMARK 500 5 ARG A 18 0.31 SIDE CHAIN
REMARK 500 6 ARG A 18 0.31 SIDE CHAIN
REMARK 500 7 ARG A 18 0.29 SIDE CHAIN
REMARK 500 8 ARG A 18 0.32 SIDE CHAIN
REMARK 500 9 ARG A 18 0.31 SIDE CHAIN
REMARK 500 10 ARG A 18 0.28 SIDE CHAIN
REMARK 500 11 ARG A 18 0.32 SIDE CHAIN
REMARK 500 12 ARG A 18 0.30 SIDE CHAIN
REMARK 500 13 ARG A 18 0.31 SIDE CHAIN
REMARK 500 14 ARG A 18 0.32 SIDE CHAIN
REMARK 500 15 ARG A 18 0.31 SIDE CHAIN
REMARK 500 16 ARG A 18 0.32 SIDE CHAIN
REMARK 500 17 ARG A 18 0.32 SIDE CHAIN
REMARK 500 18 ARG A 18 0.32 SIDE CHAIN
REMARK 500 19 ARG A 18 0.31 SIDE CHAIN
REMARK 500 20 ARG A 18 0.31 SIDE CHAIN
REMARK 500 21 ARG A 18 0.31 SIDE CHAIN
REMARK 500 22 ARG A 18 0.27 SIDE CHAIN
REMARK 500 23 ARG A 18 0.22 SIDE CHAIN
REMARK 500 24 ARG A 18 0.32 SIDE CHAIN
REMARK 500 25 ARG A 18 0.31 SIDE CHAIN
REMARK 500 26 ARG A 18 0.28 SIDE CHAIN
REMARK 500 27 ARG A 18 0.31 SIDE CHAIN
REMARK 500 28 ARG A 18 0.32 SIDE CHAIN
REMARK 500 29 ARG A 18 0.31 SIDE CHAIN
REMARK 500 30 ARG A 18 0.32 SIDE CHAIN
REMARK 500 31 ARG A 18 0.30 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6757 RELATED DB: BMRB
REMARK 900 NMR DATA RELATED TO BVDV NS5A[1-28]STRUCTURE
REMARK 900 RELATED ID: 2AJN RELATED DB: PDB
REMARK 900 MINIMIZED AVERAGE STRUCTURE FROM AN ENSEMBLE OF 31 STRUCTURES
REMARK 900 (SAMPLE IN 50% TFE)
REMARK 900 RELATED ID: 2AJM RELATED DB: PDB
REMARK 900 ENSEMBLE OF 9 STRUCTURES OF BVDV NS5A[1-28], SAMPLE IN SDS 100 MM
REMARK 900 RELATED ID: 2AJO RELATED DB: PDB
REMARK 900 REPRESENTATIVE STRUCTURE FROM AN ENSEMBLE OF 9 STRUCTURES (SAMPLE
REMARK 900 IN 100 MM SDS)
DBREF 2AJJ A 1 28 UNP Q96662 POLG_BVDVC 2693 2720
SEQRES 1 A 28 SER GLY ASN TYR VAL LEU ASP LEU ILE TYR SER LEU HIS
SEQRES 2 A 28 LYS GLN ILE ASN ARG GLY LEU LYS LYS ILE VAL LEU GLY
SEQRES 3 A 28 TRP ALA
HELIX 1 1 TYR A 4 TRP A 27 1 24
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
Complete list - g 9 2 Bytes