Header list of 1k48.pdb file
Complete list - 23 202 Bytes
HEADER PLANT PROTEIN 05-OCT-01 1K48
TITLE REFINED STRUCTURE AND DISULFIDE PAIRING OF THE KALATA B1 PEPTIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: KALATA B1;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: OLDENLANDIA AFFINIS;
SOURCE 3 ORGANISM_TAXID: 60225;
SOURCE 4 STRAIN: DC;
SOURCE 5 OTHER_DETAILS: EXTRACTED FROM AFRICAN PLANT KALATA-KALATA
KEYWDS CYCLIC PEPTIDE, CYCLOTIDE, DISULFIDE PAIRING, UTEROTONIC, PLANT
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR L.SKJELDAL,L.GRAN,K.SLETTEN,B.F.VOLKMAN
REVDAT 3 23-FEB-22 1K48 1 REMARK
REVDAT 2 24-FEB-09 1K48 1 VERSN
REVDAT 1 10-APR-02 1K48 0
JRNL AUTH L.SKJELDAL,L.GRAN,K.SLETTEN,B.F.VOLKMAN
JRNL TITL REFINED STRUCTURE AND METAL BINDING SITE OF THE KALATA B1
JRNL TITL 2 PEPTIDE.
JRNL REF ARCH.BIOCHEM.BIOPHYS. V. 399 142 2002
JRNL REFN ISSN 0003-9861
JRNL PMID 11888199
JRNL DOI 10.1006/ABBI.2002.2769
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 TITL ELUCIDATION OF THE PRIMARY AND THREE-DIMENSIONAL STRUCTURE
REMARK 1 TITL 2 OF THE UTEROTONIC POLYPEPTIDE KALATA B1
REMARK 1 REF BIOCHEMISTRY V. 34 4147 1995
REMARK 1 REFN ISSN 0006-2960
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.5
REMARK 3 AUTHORS : P. GUENTERT
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF 333
REMARK 3 DISTANCE CONSTRAINTS. THIS INCLUDES 6 UPPER AND 6 LOWER LIMITS
REMARK 3 DEFINING 3 DISULFIDE BONDS, AS WELL AS 3 UPPER AND 3 LOWER
REMARK 3 LIMITS DEFINING A PEPTIDE BOND CYCLIZING THE PEPTIDE BACKBONE.
REMARK 3 RESIDUE NUMBERING FOLLOWS THE ORIGINAL DESCRIPTION OF CITATION 1,
REMARK 3 EXCEPT THAT FOR THE PURPOSES OF STRUCTURE CALCULATIONS, THE N-
REMARK 3 TERMINAL RESIDUE WAS TAKEN AS ASN8. THEREFORE, RESIDUES 30-36 IN
REMARK 3 THIS DEPOSITION CORRESPOND TO RESIDUES 1-7 IN CITATION 1 AND
REMARK 3 RELATED PDB ENTRY 1KAL. STRUCTURES WERE REFINED IN THE ABSENCE
REMARK 3 OF ANY ARTIFICIAL CONSTRAINTS DEFINING DISULFIDE BONDS UNTIL ALL
REMARK 3 NOES HAD BEEN ASSIGNED AND LOW TARGET FUNCTIONS WERE ACHIEVED
REMARK 3 (TF=0.6). 15 ADDITIONAL CALCULATIONS WERE PERFORMED WITH THESE
REMARK 3 INPUT DATA AND THE INCLUSION OF CONSTRAINTS DEFINING ALL
REMARK 3 POSSIBLE DISULFIDE PAIRING COMBINATIONS. THE STRUCTURES
REMARK 3 CONTAINING DISULFIDES BETWEEN [5(34)-13], [17-29] AND [22-27]
REMARK 3 DISPLAYED THE LOWEST TARGET FUNCTION (0.74, SECOND LOWEST WAS
REMARK 3 1.54). ON THE BASIS OF THIS RESULT AND ANALYSIS OF NOES OBSERVED
REMARK 3 BETWEEN CYS SIDECHAIN PROTONS, THIS DISULFIDE BONDING
REMARK 3 ARRANGEMENT WAS ASSUMED TO BE CORRECT AND SERVED AS THE BASIS
REMARK 3 FOR THIS DEPOSITION.
REMARK 4
REMARK 4 1K48 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-OCT-01.
REMARK 100 THE DEPOSITION ID IS D_1000014540.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298.00
REMARK 210 PH : 3.00
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 5 MM KALATA B1, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, XEASY 1.3.11
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: STRUCTURE WAS DETERMINED USING NOES FROM A SINGLE 100 MS
REMARK 210 MIXING TIME NOESY EXPERIMENT
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 N ASN A 8 C ARG A 36 1.38
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 17 67.60 -153.79
REMARK 500 ASN A 23 -7.96 82.83
REMARK 500 CYS A 29 114.11 -39.32
REMARK 500 TRP A 31 137.04 62.26
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1KAL RELATED DB: PDB
REMARK 900 ELUCIDATION OF THE PRIMARY AND THREE-DIMENSIONAL STRUCTURE OF THE
REMARK 900 UTEROTONIC POLYPEPTIDE KALATA B1
REMARK 900 RELATED ID: 1JJZ RELATED DB: PDB
REMARK 900 REFINED STRUCTURE AND DISULFIDE PAIRING OF THE KALATA B1 PEPTIDE
DBREF 1K48 A 8 15 UNP P56254 KAB1_OLDAF 22 29
DBREF 1K48 A 16 36 UNP P56254 KAB1_OLDAF 1 21
SEQRES 1 A 29 ASN GLY LEU PRO VAL CYS GLY GLU THR CYS VAL GLY GLY
SEQRES 2 A 29 THR CYS ASN THR PRO GLY CYS THR CYS SER TRP PRO VAL
SEQRES 3 A 29 CYS THR ARG
SSBOND 1 CYS A 13 CYS A 34 1555 1555 1.98
SSBOND 2 CYS A 17 CYS A 29 1555 1555 2.11
SSBOND 3 CYS A 22 CYS A 27 1555 1555 2.06
CISPEP 1 TRP A 31 PRO A 32 0 -0.04
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 - 23 202 Bytes