Header list of 2bus.pdb file
Complete list - 25 201 Bytes
HEADER PROTEINASE INHIBITOR 14-MAY-90 2BUS
TITLE SOLUTION CONFORMATION OF PROTEINASE INHIBITOR IIA FROM BULL SEMINAL
TITLE 2 PLASMA BY 1H NUCLEAR MAGNETIC RESONANCE AND DISTANCE GEOMETRY
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEINASE INHIBITOR IIA;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 3 ORGANISM_COMMON: CATTLE;
SOURCE 4 ORGANISM_TAXID: 9913
KEYWDS PROTEINASE INHIBITOR
EXPDTA SOLUTION NMR
AUTHOR P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH
REVDAT 5 25-DEC-19 2BUS 1 SEQRES LINK
REVDAT 4 29-NOV-17 2BUS 1 REMARK HELIX
REVDAT 3 24-FEB-09 2BUS 1 VERSN
REVDAT 2 15-JUL-91 2BUS 1 HEADER SOURCE EXPDTA
REVDAT 1 15-APR-91 2BUS 0
JRNL AUTH M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH
JRNL TITL SOLUTION CONFORMATION OF PROTEINASE INHIBITOR IIA FROM BULL
JRNL TITL 2 SEMINAL PLASMA BY 1H NUCLEAR MAGNETIC RESONANCE AND DISTANCE
JRNL TITL 3 GEOMETRY.
JRNL REF J.MOL.BIOL. V. 182 295 1985
JRNL REFN ISSN 0022-2836
JRNL PMID 3839023
JRNL DOI 10.1016/0022-2836(85)90347-X
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH M.P.WILLIAMSON,D.MARION,K.WUTHRICH
REMARK 1 TITL SECONDARY STRUCTURE IN THE SOLUTION CONFORMATION OF THE
REMARK 1 TITL 2 PROTEINASE INHIBITOR IIA FROM BULL SEMINAL PLASMA BY NUCLEAR
REMARK 1 TITL 3 MAGNETIC RESONANCE
REMARK 1 REF J.MOL.BIOL. V. 173 341 1984
REMARK 1 REFN ISSN 0022-2836
REMARK 1 REFERENCE 2
REMARK 1 AUTH P.STROP,G.WIDER,K.WUTHRICH
REMARK 1 TITL ASSIGNMENT OF THE 1H NUCLEAR MAGNETIC RESONANCE SPECTRUM OF
REMARK 1 TITL 2 THE PROTEINASE INHIBITOR IIA FROM BULL SEMINAL PLASMA BY
REMARK 1 TITL 3 TWO-DIMENSIONAL NUCLEAR MAGNETIC RESONANCE AT 500 MHZ
REMARK 1 REF J.MOL.BIOL. V. 166 641 1983
REMARK 1 REFN ISSN 0022-2836
REMARK 1 REFERENCE 3
REMARK 1 AUTH P.STROP,K.WUTHRICH
REMARK 1 TITL CHARACTERIZATION OF THE PROTEINASE INHIBITOR IIA FROM BULL
REMARK 1 TITL 2 SEMINAL PLASMA BY 1H NUCLEAR MAGNETIC RESONANCE. STABILITY,
REMARK 1 TITL 3 AMIDE PROTON EXCHANGE AND MOBILITY OF AROMATIC RESIDUES
REMARK 1 REF J.MOL.BIOL. V. 166 631 1983
REMARK 1 REFN ISSN 0022-2836
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NULL
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2BUS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000177881.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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 ALA A 3 163.67 67.01
REMARK 500 CYS A 7 -72.07 -88.77
REMARK 500 LYS A 11 36.14 -88.13
REMARK 500 PRO A 13 -74.01 -96.54
REMARK 500 ARG A 19 -88.22 -164.95
REMARK 500 SER A 21 43.39 -154.98
REMARK 500 ASN A 22 137.47 68.76
REMARK 500 ASN A 28 -53.17 -165.77
REMARK 500 LYS A 44 -81.35 -80.92
REMARK 500 SER A 45 -76.11 7.57
REMARK 500 LYS A 48 95.12 74.89
REMARK 500 LYS A 52 -69.90 -143.96
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 ARG A 19 0.09 SIDE CHAIN
REMARK 500 HIS A 53 0.13 SIDE CHAIN
REMARK 500 ARG A 54 0.28 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1BUS RELATED DB: PDB
DBREF 2BUS A 2 57 UNP P01001 IAC2_BOVIN 2 57
SEQRES 1 A 57 PCA GLY ALA GLN VAL ASP CYS ALA GLU PHE LYS ASP PRO
SEQRES 2 A 57 LYS VAL TYR CYS THR ARG GLU SER ASN PRO HIS CYS GLY
SEQRES 3 A 57 SER ASN GLY GLU THR TYR GLY ASN LYS CYS ALA PHE CYS
SEQRES 4 A 57 LYS ALA VAL MET LYS SER GLY GLY LYS ILE ASN LEU LYS
SEQRES 5 A 57 HIS ARG GLY LYS CYS
MODRES 2BUS PCA A 1 GLN PYROGLUTAMIC ACID
HET PCA A 1 14
HETNAM PCA PYROGLUTAMIC ACID
FORMUL 1 PCA C5 H7 N O3
HELIX 1 H1 ASN A 34 SER A 45 1ALPHA HELIX 12
SHEET 1 S1 3 GLY A 29 GLY A 33 0
SHEET 2 S1 3 PRO A 23 SER A 27 -1
SHEET 3 S1 3 ASN A 50 GLY A 55 -1
SSBOND 1 CYS A 7 CYS A 39 1555 1555 2.04
SSBOND 2 CYS A 17 CYS A 36 1555 1555 2.08
SSBOND 3 CYS A 25 CYS A 57 1555 1555 1.92
LINK C PCA A 1 N GLY A 2 1555 1555 1.32
CISPEP 1 ASP A 12 PRO A 13 0 13.76
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
Complete list - 25 201 Bytes