Header list of 8tfv.pdb file
Complete list - 23 20 Bytes
HEADER ANTIMICROBIAL 24-NOV-98 8TFV
TITLE INSECT DEFENSE PEPTIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (THANATIN);
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: DISULFIDE BRIDGE BETWEEN C 11 AND C 18
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE
SOURCE 4 OF THIS PEPTIDE IS NATURALLY FOUND IN THE HAEMOLYMPH TISSUE OF
SOURCE 5 PODISUS MACULIVENTRIS.
KEYWDS BACTERICIDAL, FUNGICIDAL, ANTIMICROBIAL
EXPDTA SOLUTION NMR
NUMMDL 18
AUTHOR N.MANDARD,P.SODANO,H.LABBE,J.M.BONMATIN,P.BULET,C.HETRU,M.PTAK,
AUTHOR 2 F.VOVELLE
REVDAT 4 23-MAR-22 8TFV 1 REMARK
REVDAT 3 24-FEB-09 8TFV 1 VERSN
REVDAT 2 15-DEC-99 8TFV 4 HEADER COMPND REMARK JRNL
REVDAT 2 2 4 ATOM SOURCE SEQRES
REVDAT 1 02-DEC-98 8TFV 0
JRNL AUTH N.MANDARD,P.SODANO,H.LABBE,J.M.BONMATIN,P.BULET,C.HETRU,
JRNL AUTH 2 M.PTAK,F.VOVELLE
JRNL TITL SOLUTION STRUCTURE OF THANATIN, A POTENT BACTERICIDAL AND
JRNL TITL 2 FUNGICIDAL INSECT PEPTIDE, DETERMINED FROM PROTON
JRNL TITL 3 TWO-DIMENSIONAL NUCLEAR MAGNETIC RESONANCE DATA.
JRNL REF EUR.J.BIOCHEM. V. 256 404 1998
JRNL REFN ISSN 0014-2956
JRNL PMID 9760181
JRNL DOI 10.1046/J.1432-1327.1998.2560404.X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 DIANA SOFTWARE BY P.GUNTERT WAS ALSO USED (MORE REFINEMENT DETAILS
REMARK 3 CAN BE
REMARK 3 FOUND IN THE JRNL CITATION ABOVE)
REMARK 4
REMARK 4 8TFV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-NOV-98.
REMARK 100 THE DEPOSITION ID IS D_1000000143.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 3.3
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DIANA, XPLOR
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING,ENERGY MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 18
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TWO DIMENSIONAL NMR
REMARK 210 SPECTROSCOPY ON 1H
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: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 CYS A 11 CA - CB - SG ANGL. DEV. = 7.3 DEGREES
REMARK 500 1 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 ARG A 14 NE - CZ - NH1 ANGL. DEV. = -4.1 DEGREES
REMARK 500 3 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.3 DEGREES
REMARK 500 3 ARG A 20 NE - CZ - NH2 ANGL. DEV. = -5.3 DEGREES
REMARK 500 5 ARG A 14 NE - CZ - NH2 ANGL. DEV. = -3.6 DEGREES
REMARK 500 5 CYS A 18 CA - CB - SG ANGL. DEV. = 8.4 DEGREES
REMARK 500 6 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.6 DEGREES
REMARK 500 6 ARG A 20 NE - CZ - NH1 ANGL. DEV. = -3.1 DEGREES
REMARK 500 8 CYS A 11 CA - CB - SG ANGL. DEV. = 6.8 DEGREES
REMARK 500 8 ARG A 14 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES
REMARK 500 8 CYS A 18 CA - CB - SG ANGL. DEV. = 8.1 DEGREES
REMARK 500 8 ARG A 20 NE - CZ - NH1 ANGL. DEV. = -4.3 DEGREES
REMARK 500 8 ARG A 20 N - CA - C ANGL. DEV. = -16.3 DEGREES
REMARK 500 9 ARG A 14 NE - CZ - NH1 ANGL. DEV. = -3.7 DEGREES
REMARK 500 10 ARG A 20 NE - CZ - NH1 ANGL. DEV. = -4.3 DEGREES
REMARK 500 11 CYS A 11 CA - CB - SG ANGL. DEV. = 7.2 DEGREES
REMARK 500 11 CYS A 18 CA - CB - SG ANGL. DEV. = 8.2 DEGREES
REMARK 500 12 ARG A 20 NE - CZ - NH1 ANGL. DEV. = -3.1 DEGREES
REMARK 500 14 ARG A 14 NE - CZ - NH1 ANGL. DEV. = -3.2 DEGREES
REMARK 500 14 ARG A 20 NE - CZ - NH1 ANGL. DEV. = -5.5 DEGREES
REMARK 500 15 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.7 DEGREES
REMARK 500 16 ARG A 20 NE - CZ - NH1 ANGL. DEV. = -3.3 DEGREES
REMARK 500 17 ARG A 13 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES
REMARK 500 18 ARG A 13 NE - CZ - NH1 ANGL. DEV. = -3.1 DEGREES
REMARK 500 18 CYS A 18 CA - CB - SG ANGL. DEV. = 8.7 DEGREES
REMARK 500 18 ARG A 20 NE - CZ - NH1 ANGL. DEV. = -3.0 DEGREES
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 SER A 2 -71.11 -114.11
REMARK 500 1 ASN A 12 70.15 -108.24
REMARK 500 2 SER A 2 -75.79 -99.35
REMARK 500 2 PRO A 7 -168.54 -75.95
REMARK 500 2 ASN A 12 67.62 -101.88
REMARK 500 2 ARG A 13 -39.61 -35.36
REMARK 500 3 SER A 2 171.51 78.89
REMARK 500 3 LYS A 3 165.15 72.43
REMARK 500 3 VAL A 6 89.02 -16.52
REMARK 500 3 ASN A 12 66.07 -111.66
REMARK 500 4 PRO A 7 -170.31 -56.62
REMARK 500 4 ASN A 12 56.84 -102.33
REMARK 500 4 ARG A 13 -35.53 -36.08
REMARK 500 5 SER A 2 -56.25 -122.16
REMARK 500 5 PRO A 5 -179.89 -65.10
REMARK 500 5 PRO A 7 170.74 -51.46
REMARK 500 5 ASN A 12 69.40 -105.78
REMARK 500 6 ASN A 12 63.78 -101.45
REMARK 500 6 GLN A 19 177.58 179.31
REMARK 500 7 PRO A 5 47.83 -74.46
REMARK 500 8 PRO A 5 69.33 -68.24
REMARK 500 8 PRO A 7 -168.84 -76.74
REMARK 500 8 ASN A 12 72.02 -100.22
REMARK 500 8 ARG A 13 -39.93 -36.43
REMARK 500 9 SER A 2 63.19 -112.19
REMARK 500 9 PRO A 5 72.56 -66.47
REMARK 500 9 PRO A 7 -168.63 -58.49
REMARK 500 9 ASN A 12 57.40 -107.43
REMARK 500 9 GLN A 19 -175.12 -175.31
REMARK 500 10 SER A 2 -47.53 -29.43
REMARK 500 10 PRO A 5 73.72 -69.21
REMARK 500 10 ASN A 12 64.03 -105.47
REMARK 500 11 SER A 2 -161.39 -117.06
REMARK 500 11 ILE A 8 140.89 -37.18
REMARK 500 11 ASN A 12 71.17 -104.52
REMARK 500 12 SER A 2 60.67 0.54
REMARK 500 12 PRO A 5 70.30 -44.55
REMARK 500 12 PRO A 7 -158.22 -81.57
REMARK 500 13 SER A 2 57.01 -117.70
REMARK 500 13 ASN A 12 55.13 -100.57
REMARK 500 13 GLN A 19 -169.07 -168.30
REMARK 500 14 SER A 2 -66.73 -120.64
REMARK 500 15 SER A 2 -74.96 -118.89
REMARK 500 15 PRO A 5 73.79 -64.38
REMARK 500 15 ASN A 12 53.87 -92.85
REMARK 500 15 ARG A 13 -49.01 -27.99
REMARK 500 16 SER A 2 -59.21 -123.35
REMARK 500 16 PRO A 5 81.65 -68.46
REMARK 500 16 ASN A 12 76.80 -102.26
REMARK 500 17 ASN A 12 62.80 -105.31
REMARK 500
REMARK 500 THIS ENTRY HAS 51 RAMACHANDRAN OUTLIERS.
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 13 0.31 SIDE CHAIN
REMARK 500 1 ARG A 14 0.29 SIDE CHAIN
REMARK 500 1 ARG A 20 0.31 SIDE CHAIN
REMARK 500 2 ARG A 13 0.32 SIDE CHAIN
REMARK 500 2 ARG A 14 0.32 SIDE CHAIN
REMARK 500 2 ARG A 20 0.12 SIDE CHAIN
REMARK 500 3 ARG A 13 0.30 SIDE CHAIN
REMARK 500 3 ARG A 14 0.32 SIDE CHAIN
REMARK 500 3 ARG A 20 0.16 SIDE CHAIN
REMARK 500 4 ARG A 13 0.32 SIDE CHAIN
REMARK 500 4 ARG A 14 0.21 SIDE CHAIN
REMARK 500 4 ARG A 20 0.18 SIDE CHAIN
REMARK 500 5 ARG A 13 0.31 SIDE CHAIN
REMARK 500 5 ARG A 14 0.27 SIDE CHAIN
REMARK 500 5 ARG A 20 0.13 SIDE CHAIN
REMARK 500 6 ARG A 13 0.31 SIDE CHAIN
REMARK 500 6 ARG A 14 0.32 SIDE CHAIN
REMARK 500 6 ARG A 20 0.29 SIDE CHAIN
REMARK 500 7 ARG A 13 0.32 SIDE CHAIN
REMARK 500 7 ARG A 14 0.30 SIDE CHAIN
REMARK 500 7 ARG A 20 0.30 SIDE CHAIN
REMARK 500 8 ARG A 13 0.31 SIDE CHAIN
REMARK 500 8 ARG A 14 0.31 SIDE CHAIN
REMARK 500 8 ARG A 20 0.21 SIDE CHAIN
REMARK 500 9 ARG A 13 0.31 SIDE CHAIN
REMARK 500 9 ARG A 14 0.29 SIDE CHAIN
REMARK 500 9 ARG A 20 0.28 SIDE CHAIN
REMARK 500 10 ARG A 13 0.32 SIDE CHAIN
REMARK 500 10 ARG A 14 0.31 SIDE CHAIN
REMARK 500 10 ARG A 20 0.31 SIDE CHAIN
REMARK 500 11 ARG A 13 0.31 SIDE CHAIN
REMARK 500 11 ARG A 14 0.31 SIDE CHAIN
REMARK 500 11 ARG A 20 0.32 SIDE CHAIN
REMARK 500 12 ARG A 13 0.31 SIDE CHAIN
REMARK 500 12 ARG A 14 0.32 SIDE CHAIN
REMARK 500 12 ARG A 20 0.30 SIDE CHAIN
REMARK 500 13 ARG A 13 0.28 SIDE CHAIN
REMARK 500 13 ARG A 14 0.22 SIDE CHAIN
REMARK 500 13 ARG A 20 0.29 SIDE CHAIN
REMARK 500 14 ARG A 13 0.31 SIDE CHAIN
REMARK 500 14 ARG A 14 0.31 SIDE CHAIN
REMARK 500 14 ARG A 20 0.30 SIDE CHAIN
REMARK 500 15 ARG A 13 0.22 SIDE CHAIN
REMARK 500 15 ARG A 14 0.28 SIDE CHAIN
REMARK 500 15 ARG A 20 0.33 SIDE CHAIN
REMARK 500 16 ARG A 13 0.31 SIDE CHAIN
REMARK 500 16 ARG A 14 0.32 SIDE CHAIN
REMARK 500 16 ARG A 20 0.29 SIDE CHAIN
REMARK 500 17 ARG A 13 0.30 SIDE CHAIN
REMARK 500 17 ARG A 14 0.28 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 54 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 8TFV A 1 21 UNP P55788 THAN_PODMA 1 21
SEQRES 1 A 21 GLY SER LYS LYS PRO VAL PRO ILE ILE TYR CYS ASN ARG
SEQRES 2 A 21 ARG THR GLY LYS CYS GLN ARG MET
HELIX 1 1 ARG A 13 THR A 15 5 3
SHEET 1 A 2 ILE A 8 ASN A 12 0
SHEET 2 A 2 LYS A 17 MET A 21 -1 N MET A 21 O ILE A 8
SSBOND 1 CYS A 11 CYS A 18 1555 1555 2.02
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 - 23 20 Bytes