Header list of 2brz.pdb file
Complete list - 25 201 Bytes
HEADER SWEET PROTEIN 30-APR-98 2BRZ
TITLE SOLUTION NMR STRUCTURE OF THE SWEET PROTEIN BRAZZEIN, MINIMIZED
TITLE 2 AVERAGE STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BRAZZEIN;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PENTADIPLANDRA BRAZZEANA;
SOURCE 3 ORGANISM_TAXID: 43545;
SOURCE 4 ORGAN: FRUIT;
SOURCE 5 TISSUE: PULP SURROUNDING SEEDS;
SOURCE 6 OTHER_DETAILS: EXTRACTED FROM FRUIT GROWN IN THE WILD
KEYWDS SWEET PROTEIN, CYSTEINE-STABILIZED ALPHA-BETA
EXPDTA SOLUTION NMR
AUTHOR J.E.CALDWELL,F.ABILDGAARD,Z.DZAKULA,D.MING,G.HELLEKANT,J.L.MARKLEY
REVDAT 3 25-DEC-19 2BRZ 1 REMARK SEQRES LINK
REVDAT 2 24-FEB-09 2BRZ 1 VERSN
REVDAT 1 01-JUL-98 2BRZ 0
JRNL AUTH J.E.CALDWELL,F.ABILDGAARD,Z.DZAKULA,D.MING,G.HELLEKANT,
JRNL AUTH 2 J.L.MARKLEY
JRNL TITL SOLUTION STRUCTURE OF THE THERMOSTABLE SWEET-TASTING PROTEIN
JRNL TITL 2 BRAZZEIN.
JRNL REF NAT.STRUCT.BIOL. V. 5 427 1998
JRNL REFN ISSN 1072-8368
JRNL PMID 9628478
JRNL DOI 10.1038/NSB0698-427
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH J.E.CALDWELL,F.ABILDGAARD,D.MING,G.HELLEKANT,J.L.MARKLEY
REMARK 1 TITL COMPLETE 1H AND PARTIAL 13C RESONANCE ASSIGNMENTS AT 37 AND
REMARK 1 TITL 2 22 DEGREES C FOR BRAZZEIN, AN INTENSELY SWEET PROTEIN
REMARK 1 REF TO BE PUBLISHED
REMARK 1 REFN
REMARK 1 REFERENCE 2
REMARK 1 AUTH D.MING,G.HELLEKANT
REMARK 1 TITL BRAZZEIN, A NEW HIGH-POTENCY THERMOSTABLE SWEET PROTEIN FROM
REMARK 1 TITL 2 PENTADIPLANDRA BRAZZEANA B
REMARK 1 REF FEBS LETT. V. 355 106 1994
REMARK 1 REFN ISSN 0014-5793
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.843
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE. REFINED USING FOUR CYCLES OF SIMULATED
REMARK 3 ANNEALING REFINEMENT IN X-PLOR.
REMARK 4
REMARK 4 2BRZ 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_1000177876.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 295
REMARK 210 PH : 5.2
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; E.COSY; DQ; DQF COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : AM600; DMX750
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : DYNAMICAL SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE
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: 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 O ASP A 25 H ASP A 29 1.38
REMARK 500 O TYR A 8 H ASN A 10 1.44
REMARK 500 OE1 GLU A 36 H CYS A 37 1.48
REMARK 500 O GLU A 9 HD21 ASN A 10 1.57
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 CYS A 4 -3.44 -144.60
REMARK 500 TYR A 8 99.23 -67.10
REMARK 500 GLU A 9 39.58 -62.79
REMARK 500 ASN A 10 104.15 172.19
REMARK 500 TYR A 11 138.85 -179.28
REMARK 500 VAL A 13 98.54 -54.89
REMARK 500 SER A 14 -161.71 -176.51
REMARK 500 LYS A 15 89.25 20.07
REMARK 500 CYS A 16 92.93 -168.73
REMARK 500 GLN A 17 17.32 -149.83
REMARK 500 ALA A 19 71.13 -57.56
REMARK 500 ASN A 20 -72.60 -148.79
REMARK 500 GLN A 21 -75.39 -39.37
REMARK 500 ASN A 23 -76.43 -54.61
REMARK 500 LYS A 27 7.24 -60.38
REMARK 500 LEU A 28 -38.76 -163.88
REMARK 500 LYS A 30 36.42 -140.96
REMARK 500 HIS A 31 36.93 38.09
REMARK 500 ASP A 40 72.98 -166.66
REMARK 500 GLU A 41 36.28 25.30
REMARK 500 LYS A 42 -15.58 -144.44
REMARK 500 ARG A 43 42.10 89.12
REMARK 500 GLU A 53 104.81 60.74
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2BRZ A 2 54 UNP P56552 BRAZ_PENBA 2 54
SEQRES 1 A 54 PCA ASP LYS CYS LYS LYS VAL TYR GLU ASN TYR PRO VAL
SEQRES 2 A 54 SER LYS CYS GLN LEU ALA ASN GLN CYS ASN TYR ASP CYS
SEQRES 3 A 54 LYS LEU ASP LYS HIS ALA ARG SER GLY GLU CYS PHE TYR
SEQRES 4 A 54 ASP GLU LYS ARG ASN LEU GLN CYS ILE CYS ASP TYR CYS
SEQRES 5 A 54 GLU TYR
MODRES 2BRZ 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 GLN A 21 ASP A 29 1 9
SHEET 1 S1 3 LYS A 5 VAL A 7 0
SHEET 2 S1 3 ASN A 44 ASP A 50 -1 N CYS A 49 O LYS A 6
SHEET 3 S1 3 SER A 34 TYR A 39 -1 N SER A 34 O ASP A 50
SSBOND 1 CYS A 4 CYS A 52 1555 1555 2.03
SSBOND 2 CYS A 16 CYS A 37 1555 1555 2.03
SSBOND 3 CYS A 22 CYS A 47 1555 1555 2.03
SSBOND 4 CYS A 26 CYS A 49 1555 1555 2.03
LINK C PCA A 1 N ASP A 2 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
Complete list - 25 201 Bytes