Header list of 1ry3.pdb file
Complete list - r 2 2 Bytes
HEADER ANTIBIOTIC 19-DEC-03 1RY3
TITLE NMR SOLUTION STRUCTURE OF THE PRECURSOR FOR CARNOBACTERIOCIN B2, AN
TITLE 2 ANTIMICROBIAL PEPTIDE FROM CARNOBACTERIUM PISCICOLA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BACTERIOCIN CARNOBACTERIOCIN B2;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: CARNOCIN CP52;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CARNOBACTERIUM MALTAROMATICUM;
SOURCE 3 ORGANISM_TAXID: 2751;
SOURCE 4 STRAIN: LV17B;
SOURCE 5 GENE: CBNB2, CANCP52;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMAL-C
KEYWDS AMPHIPATHIC HELIX, ANTIBIOTIC
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR T.SPRULES,K.E.KAWULKA,A.C.GIBBS,D.S.WISHART,J.C.VEDERAS
REVDAT 3 02-MAR-22 1RY3 1 REMARK
REVDAT 2 24-FEB-09 1RY3 1 VERSN
REVDAT 1 04-MAY-04 1RY3 0
JRNL AUTH T.SPRULES,K.E.KAWULKA,A.C.GIBBS,D.S.WISHART,J.C.VEDERAS
JRNL TITL NMR SOLUTION STRUCTURE OF THE PRECURSOR FOR CARNOBACTERIOCIN
JRNL TITL 2 B2, AN ANTIMICROBIAL PEPTIDE FROM CARNOBACTERIUM PISCICOLA.
JRNL REF EUR.J.BIOCHEM. V. 271 1748 2004
JRNL REFN ISSN 0014-2956
JRNL PMID 15096213
JRNL DOI 10.1111/J.1432-1033.2004.04085.X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1C, CNS 1.1
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE
REMARK 3 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,
REMARK 3 SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 649 NOE-DERIVED DISTANCE CONSTRAINTS,
REMARK 3 22 HYDROGEN BONDS AND 91 DIHEDRAL ANGLES WERE USED IN THE
REMARK 3 CALCULATION
REMARK 4
REMARK 4 1RY3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-DEC-03.
REMARK 100 THE DEPOSITION ID IS D_1000021136.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 2
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM PRECARNOBACTERIOCIN B2 U
REMARK 210 -15N; 1 MM PRECARNOBACTERIOCIN
REMARK 210 B2 U-15N,U-13C
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; HNHA;
REMARK 210 3D_13C-SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.2, NMRVIEW 5.0, CNS
REMARK 210 1.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
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
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 TYR A 3 68.01 63.22
REMARK 500 1 SER A 10 111.33 -160.93
REMARK 500 1 LYS A 11 -14.67 65.28
REMARK 500 1 CYS A 14 50.29 -104.14
REMARK 500 1 ASN A 17 62.29 -106.72
REMARK 500 1 VAL A 34 -74.92 -54.70
REMARK 500 1 VAL A 37 -71.58 -91.29
REMARK 500 1 ALA A 38 -75.15 -83.42
REMARK 500 1 SER A 39 5.11 -62.73
REMARK 500 2 ASN A 2 37.59 -161.92
REMARK 500 2 TYR A 3 39.68 -177.90
REMARK 500 2 SER A 8 -179.97 51.99
REMARK 500 2 SER A 10 108.67 -168.57
REMARK 500 2 LYS A 11 -8.50 62.96
REMARK 500 2 CYS A 14 50.94 -98.16
REMARK 500 2 VAL A 34 -74.50 -54.66
REMARK 500 2 VAL A 37 -72.56 -91.43
REMARK 500 2 ALA A 38 -75.24 -83.41
REMARK 500 2 SER A 39 6.47 -62.78
REMARK 500 2 SER A 43 58.79 -109.17
REMARK 500 3 LEU A -4 -71.99 -90.43
REMARK 500 3 VAL A 1 -169.41 44.97
REMARK 500 3 VAL A 7 -160.75 -101.57
REMARK 500 3 LYS A 13 178.69 -52.06
REMARK 500 3 CYS A 14 33.50 -94.88
REMARK 500 3 SER A 15 78.09 -161.92
REMARK 500 3 ASN A 17 39.55 179.71
REMARK 500 3 VAL A 34 -73.98 -54.78
REMARK 500 3 VAL A 37 -70.54 -91.47
REMARK 500 3 ALA A 38 -75.10 -83.47
REMARK 500 3 SER A 39 9.34 -63.91
REMARK 500 3 ILE A 44 51.60 -163.84
REMARK 500 4 GLU A -8 -74.30 -55.55
REMARK 500 4 LEU A -4 -71.84 -90.17
REMARK 500 4 ASN A 2 59.08 -152.39
REMARK 500 4 TYR A 3 79.82 60.26
REMARK 500 4 VAL A 7 -161.63 41.09
REMARK 500 4 CYS A 9 173.88 -48.64
REMARK 500 4 SER A 10 111.08 -166.82
REMARK 500 4 CYS A 14 37.24 -99.96
REMARK 500 4 ASN A 17 98.04 -179.37
REMARK 500 4 VAL A 34 -70.62 -54.78
REMARK 500 4 VAL A 37 -70.88 -91.41
REMARK 500 4 ALA A 38 -75.26 -83.31
REMARK 500 4 SER A 39 6.76 -63.20
REMARK 500 4 ALA A 41 -82.91 -163.13
REMARK 500 4 SER A 43 45.61 -94.35
REMARK 500 5 GLU A -8 -70.69 -60.76
REMARK 500 5 VAL A 1 100.34 -58.43
REMARK 500 5 ASN A 2 38.58 -159.74
REMARK 500
REMARK 500 THIS ENTRY HAS 240 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1RY3 A -18 45 UNP P38580 CBB2_CARPI 1 64
SEQRES 1 A 64 MET ASN SER VAL LYS GLU LEU ASN VAL LYS GLU MET LYS
SEQRES 2 A 64 GLN LEU HIS GLY GLY VAL ASN TYR GLY ASN GLY VAL SER
SEQRES 3 A 64 CYS SER LYS THR LYS CYS SER VAL ASN TRP GLY GLN ALA
SEQRES 4 A 64 PHE GLN GLU ARG TYR THR ALA GLY ILE ASN SER PHE VAL
SEQRES 5 A 64 SER GLY VAL ALA SER GLY ALA GLY SER ILE GLY ARG
HELIX 1 1 SER A -16 GLN A -5 1 12
HELIX 2 2 GLY A 19 ALA A 38 1 20
SSBOND 1 CYS A 9 CYS A 14 1555 1555 2.03
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 - r 2 2 Bytes