Header list of 1skl.pdb file
Complete list - 25 20 Bytes
HEADER ANTIMICROBIAL PROTEIN 05-MAR-04 1SKL TITLE STRUCTURE OF THE ANTIMICROBIAL HEXAPEPTIDE CYC-(RRNALNALRF) BOUND TO TITLE 2 DPC MICELLES COMPND MOL_ID: 1; COMPND 2 MOLECULE: CYCLIC HEXAPEPTIDE RR(NAL)(NAL)RF; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: NAL = L-2-NAPHTYLALANINE SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SYNTHESIS OF THE LINEAR PEPTIDE BY THE SOLID-PHASE SOURCE 4 METHOD USING STANDARD FMOC CHEMISTRY IN CONTINUOUS FLOW MODE SOURCE 5 (MILLIGEN 9050 PEPTIDE SYNTHESIZER; MILLIPORE, USA). CYCLIZATION SOURCE 6 MANUALLY BY APPLYING HAPYU-CHEMISTRY. PURIFICATION BY RP-HPLC SOURCE 7 (SHIMADZU LC-10AD SYSTEM), CHARACTERIZATION BY MATRIX-ASSISTED LASER SOURCE 8 DESORPTION MASS SPECTROMETRY (MALDI II, KRATOS, MANCHESTER, UK). KEYWDS CYCLIC PEPTIDE; ANTIMICROBIAL PEPTIDE, ANTIMICROBIAL PROTEIN EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR C.APPELT,J.A.SODERHALL,M.BIENERT,M.DATHE,P.SCHMIEDER REVDAT 5 03-AUG-11 1SKL 1 HETATM REVDAT 4 09-JUN-09 1SKL 1 REVDAT REVDAT 3 24-FEB-09 1SKL 1 VERSN REVDAT 2 13-JAN-09 1SKL 1 JRNL REVDAT 1 15-MAR-05 1SKL 0 JRNL AUTH C.APPELT,A.WESSOLOWSKI,J.A.SODERHALL,M.DATHE,P.SCHMIEDER JRNL TITL STRUCTURE OF THE ANTIMICROBIAL, CATIONIC HEXAPEPTIDE JRNL TITL 2 CYCLO(RRWWRF) AND ITS ANALOGUES IN SOLUTION AND BOUND TO JRNL TITL 3 DETERGENT MICELLES. JRNL REF CHEMBIOCHEM V. 6 1654 2005 JRNL REFN ISSN 1439-4227 JRNL PMID 16075425 JRNL DOI 10.1002/CBIC.200500095 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER 6 REMARK 3 AUTHORS : CASE, D.A. ET AL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 103 DISTANCE RESTRAINTS, REMARK 3 2 DIHEDRAL RESTRAINTS REMARK 4 REMARK 4 1SKL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-MAR-04. REMARK 100 THE RCSB ID CODE IS RCSB021792. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 6.3 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2.5 MM C-RY, 50 MM D38 DODECYL REMARK 210 PHOSPHOCHOLINE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, SPARKY 3.1, AMBER 6 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST 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: 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 NAL A 3 -13.90 -173.80 REMARK 500 1 ARG A 5 15.50 33.45 REMARK 500 2 ARG A 2 -64.88 -134.00 REMARK 500 2 NAL A 3 -0.07 -175.05 REMARK 500 2 NAL A 4 -62.59 -144.57 REMARK 500 2 ARG A 5 -22.93 -144.19 REMARK 500 3 NAL A 3 14.73 -178.03 REMARK 500 3 NAL A 4 -153.38 -150.53 REMARK 500 4 NAL A 3 -2.19 -169.23 REMARK 500 4 NAL A 4 -57.90 -146.29 REMARK 500 4 ARG A 5 -19.22 -149.19 REMARK 500 5 NAL A 3 4.01 -175.12 REMARK 500 5 NAL A 4 -151.64 -152.50 REMARK 500 6 NAL A 3 3.05 -174.12 REMARK 500 6 NAL A 4 -140.43 -149.70 REMARK 500 6 ARG A 5 6.20 -60.13 REMARK 500 7 NAL A 3 10.04 -168.54 REMARK 500 7 NAL A 4 -57.68 -140.51 REMARK 500 7 ARG A 5 -25.97 -167.86 REMARK 500 8 ARG A 2 -65.61 -123.84 REMARK 500 8 NAL A 3 5.91 -168.53 REMARK 500 8 NAL A 4 -53.13 -146.52 REMARK 500 8 ARG A 5 -28.36 -164.99 REMARK 500 9 NAL A 3 4.83 -177.34 REMARK 500 9 NAL A 4 -140.75 -147.44 REMARK 500 10 ARG A 2 -57.14 -138.57 REMARK 500 10 NAL A 3 9.68 -170.62 REMARK 500 10 NAL A 4 -159.46 -147.20 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 1 ARG A 5 22.7 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1SKI RELATED DB: PDB REMARK 900 RELATED ID: 1SKK RELATED DB: PDB DBREF 1SKL A 1 6 PDB 1SKL 1SKL 1 6 SEQRES 1 A 6 ARG ARG NAL NAL ARG PHE MODRES 1SKL NAL A 3 ALA BETA-(2-NAPHTHYL)-ALANINE MODRES 1SKL NAL A 4 ALA BETA-(2-NAPHTHYL)-ALANINE HET NAL A 3 26 HET NAL A 4 26 HETNAM NAL BETA-(2-NAPHTHYL)-ALANINE FORMUL 1 NAL 2(C13 H13 N O2) LINK N ARG A 1 C PHE A 6 1555 1555 1.35 LINK C ARG A 2 N NAL A 3 1555 1555 1.35 LINK C NAL A 3 N NAL A 4 1555 1555 1.35 LINK C NAL A 4 N ARG A 5 1555 1555 1.35 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 - 25 20 Bytes