Header list of 1o8z.pdb file
Complete list - 25 20 Bytes
HEADER PROTEASE INHIBITOR 09-DEC-02 1O8Z
TITLE SOLUTION STRUCTURE OF SFTI-1(6,5), AN ACYCLIC PERMUTANT OF
TITLE 2 THE PROTEINASE INHIBITOR SFTI-1, CIS-TRANS-TRANS CONFORMER
TITLE 3 (CT-A)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CYCLIC TRYPSIN INHIBITOR;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: SFTI-1;
COMPND 5 OTHER_DETAILS: ACYCLIC PERMUTANT OF SFTI-1, OPEN BETWEEN
COMPND 6 RESIDUES K5 AND S6
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: HELIANTHUS ANNUUS L.;
SOURCE 4 ORGANISM_COMMON: SUNFLOWER;
SOURCE 5 ORGANISM_TAXID: 4232;
SOURCE 6 TISSUE: SEED
KEYWDS PROTEASE INHIBITOR, BOWMAN-BIRK INHIBITOR, SFTI-1, ACYCLIC
KEYWDS 2 PERMUTANT
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR U.C.MARX,D.J.CRAIK
REVDAT 3 24-FEB-09 1O8Z 1 VERSN
REVDAT 2 12-JUN-03 1O8Z 1 JRNL
REVDAT 1 13-MAR-03 1O8Z 0
JRNL AUTH U.C.MARX,M.KORSINCZKY,H.SCHIRRA,A.JONES,B.CONDIE,
JRNL AUTH 2 L.OTVOS,D.J.CRAIK
JRNL TITL ENZYMATIC CYCLIZATION OF A POTENT BOWMAN-BIRK
JRNL TITL 2 PROTEASE INHIBITOR, SUNFLOWER TRYPSIN INHIBITOR-1,
JRNL TITL 3 AND SOLUTION STRUCTURE OF AN ACYCLIC PRECURSOR
JRNL TITL 4 PEPTIDE
JRNL REF J.BIOL.CHEM. V. 278 21782 2003
JRNL REFN ISSN 0021-9258
JRNL PMID 12621047
JRNL DOI 10.1074/JBC.M212996200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR3.851
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 1O8Z COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 27-JAN-03.
REMARK 100 THE PDBE ID CODE IS EBI-11846.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 286
REMARK 210 PH : 4.5
REMARK 210 IONIC STRENGTH : 0.04
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 90% H2O/10% D2O;
REMARK 210 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750
REMARK 210 SPECTROMETER MODEL : DMX750
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NDEE, XPLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST OVERALL ENERGIES
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 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
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 N GLY A 1 - O ASP A 14 2.20
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 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 2 ILE A 7 93.23 -172.45
REMARK 500 4 ILE A 7 94.42 -173.24
REMARK 500 13 ILE A 7 93.87 -173.13
REMARK 500 14 ILE A 7 92.82 -171.55
REMARK 500 17 ILE A 7 93.55 -162.49
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 2 0.30 SIDE CHAIN
REMARK 500 2 ARG A 2 0.16 SIDE CHAIN
REMARK 500 3 ARG A 2 0.10 SIDE CHAIN
REMARK 500 4 ARG A 2 0.29 SIDE CHAIN
REMARK 500 5 ARG A 2 0.28 SIDE CHAIN
REMARK 500 6 ARG A 2 0.14 SIDE CHAIN
REMARK 500 7 ARG A 2 0.18 SIDE CHAIN
REMARK 500 8 ARG A 2 0.08 SIDE CHAIN
REMARK 500 9 ARG A 2 0.24 SIDE CHAIN
REMARK 500 10 ARG A 2 0.29 SIDE CHAIN
REMARK 500 11 ARG A 2 0.22 SIDE CHAIN
REMARK 500 12 ARG A 2 0.31 SIDE CHAIN
REMARK 500 13 ARG A 2 0.31 SIDE CHAIN
REMARK 500 14 ARG A 2 0.30 SIDE CHAIN
REMARK 500 15 ARG A 2 0.28 SIDE CHAIN
REMARK 500 16 ARG A 2 0.18 SIDE CHAIN
REMARK 500 17 ARG A 2 0.18 SIDE CHAIN
REMARK 500 18 ARG A 2 0.28 SIDE CHAIN
REMARK 500 19 ARG A 2 0.24 SIDE CHAIN
REMARK 500 20 ARG A 2 0.28 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1JBL RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF SFTI-1,A CYCLIC
REMARK 900 TRYPSIN INHIBITOR FROM SUNFLOWER SEEDS
REMARK 900 RELATED ID: 1JBN RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF SFTI-1(14,1),AN
REMARK 900 ACYCLIC PERMUTANT OF THE PROTEINASE
REMARK 900 INHIBITOR SFTI-1
REMARK 900 RELATED ID: 1O8Y RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF SFTI-1(6,5),
REMARK 900 AN ACYCLIC PERMUTANT OF THE PROTEINASE
REMARK 900 INHIBITOR SFTI-1,TRANS-TRANS-TRANS CONFORMER (TT-A)
REMARK 900 RELATED ID: 1SFI RELATED DB: PDB
REMARK 900 HIGH RESOLUTION STRUCTURE OF A POTENT,
REMARK 900 CYCLIC PROTEASE INHIBITOR FROM SUNFLOWER SEEDS
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 THE NUMBERING SCHEME FOLLOWED IN THIS ENTRY CONFORMS TO
REMARK 999 THE ORDER DESCRIBED IN PDB ENTRY 1JBL.
DBREF 1O8Z A 6 14 PDB 1O8Z 1O8Z 6 14
DBREF 1O8Z A 1 5 PDB 1O8Z 1O8Z 1 5
SEQRES 1 A 14 GLY ARG CYS THR LYS SER ILE PRO PRO ILE CYS PHE PRO
SEQRES 2 A 14 ASP
SHEET 1 AA 2 CYS A 11 PHE A 12 0
SHEET 2 AA 2 ARG A 2 CYS A 3 -1 O ARG A 2 N PHE A 12
SSBOND 1 CYS A 3 CYS A 11 1555 1555 2.02
CISPEP 1 ILE A 7 PRO A 8 1 0.01
CISPEP 2 ILE A 7 PRO A 8 2 -0.06
CISPEP 3 ILE A 7 PRO A 8 3 -0.04
CISPEP 4 ILE A 7 PRO A 8 4 0.01
CISPEP 5 ILE A 7 PRO A 8 5 -0.10
CISPEP 6 ILE A 7 PRO A 8 6 0.01
CISPEP 7 ILE A 7 PRO A 8 7 0.04
CISPEP 8 ILE A 7 PRO A 8 8 0.01
CISPEP 9 ILE A 7 PRO A 8 9 -0.17
CISPEP 10 ILE A 7 PRO A 8 10 -0.07
CISPEP 11 ILE A 7 PRO A 8 11 -0.04
CISPEP 12 ILE A 7 PRO A 8 12 0.00
CISPEP 13 ILE A 7 PRO A 8 13 0.07
CISPEP 14 ILE A 7 PRO A 8 14 0.18
CISPEP 15 ILE A 7 PRO A 8 15 0.11
CISPEP 16 ILE A 7 PRO A 8 16 0.01
CISPEP 17 ILE A 7 PRO A 8 17 -0.04
CISPEP 18 ILE A 7 PRO A 8 18 0.00
CISPEP 19 ILE A 7 PRO A 8 19 -0.06
CISPEP 20 ILE A 7 PRO A 8 20 -0.03
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 - 25 20 Bytes