Header list of 1r1f.pdb file
Complete list - 3 20 Bytes
HEADER PLANT PROTEIN 23-SEP-03 1R1F TITLE SOLUTION STRUCTURE OF THE CYCLOTIDE PALICOUREIN: IMPLICATIONS FOR THE TITLE 2 DEVELOPMENT OF PHARMACEUTICAL AND AGRICULTURAL APPLICATIONS COMPND MOL_ID: 1; COMPND 2 MOLECULE: PALICOUREIN; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PALICOUREA CONDENSATA; SOURCE 3 ORGANISM_TAXID: 272141 KEYWDS PALICOUREIN, CYCLOTIDE, PLANT PROTEIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR D.G.BARRY,N.L.DALY,H.R.BOKESCH,K.R.GUSTAFSON,D.J.CRAIK REVDAT 3 03-NOV-21 1R1F 1 REMARK LINK REVDAT 2 24-FEB-09 1R1F 1 VERSN REVDAT 1 06-APR-04 1R1F 0 JRNL AUTH D.G.BARRY,N.L.DALY,H.R.BOKESCH,K.R.GUSTAFSON,D.J.CRAIK JRNL TITL SOLUTION STRUCTURE OF THE CYCLOTIDE PALICOUREIN: JRNL TITL 2 IMPLICATIONS FOR THE DEVELOPMENT OF A PHARMACEUTICAL JRNL TITL 3 FRAMEWORK. JRNL REF STRUCTURE V. 12 85 2004 JRNL REFN ISSN 0969-2126 JRNL PMID 14725768 JRNL DOI 10.1016/J.STR.2003.11.019 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS REMARK 3 AUTHORS : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1R1F COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-SEP-03. REMARK 100 THE DEPOSITION ID IS D_1000020320. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 295 REMARK 210 PH : 4.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 3.8 MM PALICOUREIN, 90% H2O, 10% REMARK 210 D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; E-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX; ARX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION REMARK 210 ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY STRUCTURES 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: 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 HH21 ARG A 33 OD2 ASP A 36 1.53 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 1 PHE A 2 89.64 79.08 REMARK 500 1 ARG A 8 -129.32 -91.14 REMARK 500 1 ILE A 10 67.41 -159.06 REMARK 500 1 PRO A 11 -163.09 -66.28 REMARK 500 1 ASP A 25 121.66 62.18 REMARK 500 1 ARG A 26 43.71 -152.76 REMARK 500 1 SER A 27 -20.66 82.52 REMARK 500 1 ASP A 28 146.81 -179.26 REMARK 500 1 LEU A 30 125.99 -173.74 REMARK 500 1 ARG A 33 -150.47 -79.10 REMARK 500 1 ASP A 36 51.01 -144.22 REMARK 500 2 PHE A 2 105.15 -43.68 REMARK 500 2 ARG A 8 -121.61 -72.48 REMARK 500 2 ILE A 10 70.57 -168.31 REMARK 500 2 PRO A 11 -158.11 -66.96 REMARK 500 2 VAL A 12 68.82 64.29 REMARK 500 2 CYS A 13 106.00 -52.40 REMARK 500 2 CYS A 23 -145.34 -92.33 REMARK 500 2 ASP A 24 -54.90 -151.12 REMARK 500 2 ASP A 25 126.17 60.89 REMARK 500 2 ARG A 26 44.05 -152.77 REMARK 500 2 ASP A 28 154.64 173.37 REMARK 500 2 ARG A 33 -145.55 -77.53 REMARK 500 2 ASP A 36 56.68 -151.67 REMARK 500 3 PHE A 2 99.66 -35.54 REMARK 500 3 ARG A 8 -100.47 -66.40 REMARK 500 3 PRO A 11 -154.15 -68.09 REMARK 500 3 VAL A 12 80.32 64.04 REMARK 500 3 CYS A 13 106.52 -51.46 REMARK 500 3 CYS A 23 -144.87 -92.10 REMARK 500 3 ASP A 25 115.91 63.31 REMARK 500 3 ARG A 26 52.70 -170.45 REMARK 500 3 SER A 27 -9.22 83.62 REMARK 500 3 ASP A 28 168.25 175.05 REMARK 500 3 ARG A 33 -143.53 -78.66 REMARK 500 3 ASP A 36 57.79 -148.19 REMARK 500 4 PHE A 2 105.00 -46.64 REMARK 500 4 ARG A 8 -91.13 -76.27 REMARK 500 4 PRO A 11 -143.23 -68.94 REMARK 500 4 VAL A 12 75.52 42.73 REMARK 500 4 CYS A 13 101.90 -47.37 REMARK 500 4 CYS A 21 109.29 -56.75 REMARK 500 4 CYS A 23 -139.80 -92.12 REMARK 500 4 ASP A 24 -54.91 -136.39 REMARK 500 4 ASP A 25 105.87 54.75 REMARK 500 4 ARG A 26 53.46 -168.15 REMARK 500 4 SER A 27 -4.84 82.96 REMARK 500 4 ASP A 28 -176.10 179.26 REMARK 500 4 LEU A 30 121.90 179.94 REMARK 500 4 ARG A 33 -162.40 -78.10 REMARK 500 REMARK 500 THIS ENTRY HAS 255 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1NB1 RELATED DB: PDB REMARK 900 HIGH-RESOLUTION STRUCTURE OF KALATA B1 REMARK 900 RELATED ID: 1NBJ RELATED DB: PDB REMARK 900 HIGH-RESOLUTION STRUCTURE OF CYCLOVIOLACIN O1 REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE SEQUENCE OF THE PROTEIN WAS NOT DEPOSITED REMARK 999 INTO ANY SEQUENCE DATABASE. DBREF 1R1F A 1 34 UNP P84645 PALIC_PALCO 4 37 SEQRES 1 A 37 THR PHE CYS GLY GLU THR CYS ARG VAL ILE PRO VAL CYS SEQRES 2 A 37 THR TYR SER ALA ALA LEU GLY CYS THR CYS ASP ASP ARG SEQRES 3 A 37 SER ASP GLY LEU CYS LYS ARG ASN GLY ASP PRO HELIX 1 1 TYR A 15 GLY A 20 5 6 SSBOND 1 CYS A 3 CYS A 21 1555 1555 2.03 SSBOND 2 CYS A 7 CYS A 23 1555 1555 2.03 SSBOND 3 CYS A 13 CYS A 31 1555 1555 2.02 LINK N THR A 1 C PRO A 37 1555 1555 1.33 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 - 3 20 Bytes