Header list of 3leu.pdb file
Complete list - 16 20 Bytes
HEADER ANTIBACTERIAL PEPTIDE 20-MAY-97 3LEU TITLE HIGH RESOLUTION 1H NMR STUDY OF LEUCOCIN A IN DODECYLPHOSPHOCHOLINE TITLE 2 MICELLES, 19 STRUCTURES (1:40 RATIO OF LEUCOCIN A:DPC) (0.1% TFA) COMPND MOL_ID: 1; COMPND 2 MOLECULE: LEUCOCIN A; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LEUCONOSTOC GELIDUM; SOURCE 3 ORGANISM_TAXID: 1244; SOURCE 4 STRAIN: UAL 187 KEYWDS ANTIBACTERIAL PEPTIDE, BACTERIOCIN EXPDTA SOLUTION NMR NUMMDL 19 AUTHOR N.L.F.GALLAGHER,M.SAILER,W.P.NIEMCZURA,T.T.NAKASHIMA,M.E.STILES, AUTHOR 2 J.C.VEDERAS REVDAT 3 16-MAR-22 3LEU 1 REMARK REVDAT 2 24-FEB-09 3LEU 1 VERSN REVDAT 1 26-NOV-97 3LEU 0 JRNL AUTH N.L.FREGEAU GALLAGHER,M.SAILER,W.P.NIEMCZURA,T.T.NAKASHIMA, JRNL AUTH 2 M.E.STILES,J.C.VEDERAS JRNL TITL THREE-DIMENSIONAL STRUCTURE OF LEUCOCIN A IN JRNL TITL 2 TRIFLUOROETHANOL AND DODECYLPHOSPHOCHOLINE MICELLES: SPATIAL JRNL TITL 3 LOCATION OF RESIDUES CRITICAL FOR BIOLOGICAL ACTIVITY IN JRNL TITL 4 TYPE IIA BACTERIOCINS FROM LACTIC ACID BACTERIA. JRNL REF BIOCHEMISTRY V. 36 15062 1997 JRNL REFN ISSN 0006-2960 JRNL PMID 9398233 JRNL DOI 10.1021/BI971263H REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.J.VAN BELKUM,M.E.STILES REMARK 1 TITL MOLECULAR CHARACTERIZATION OF GENES INVOLVED IN THE REMARK 1 TITL 2 PRODUCTION OF THE BACTERIOCIN LEUCOCIN A FROM LEUCONOSTOC REMARK 1 TITL 3 GELIDUM REMARK 1 REF APPL.ENVIRON.MICROBIOL. V. 61 3573 1995 REMARK 1 REFN ISSN 0099-2240 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.SAILER,G.L.HELMS,T.HENKEL,W.P.NIEMCZURA,M.E.STILES, REMARK 1 AUTH 2 J.C.VEDERAS REMARK 1 TITL 15N-AND 13C-LABELED MEDIA FROM ANABAENA SP. FOR UNIVERSAL REMARK 1 TITL 2 ISOTOPIC LABELING OF BACTERIOCINS: NMR RESONANCE ASSIGNMENTS REMARK 1 TITL 3 OF LEUCOCIN A FROM LEUCONOSTOC GELIDUM AND NISIN A FROM REMARK 1 TITL 4 LACTOCOCCUS LACTIS REMARK 1 REF BIOCHEMISTRY V. 32 310 1993 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 3 REMARK 1 AUTH T.HENKEL,M.SAILER,G.L.HELMS,M.E.STILES,J.C.VEDERAS REMARK 1 TITL NMR ASSIGNMENT OF LEUCOCIN A, A BACTERIOCIN FROM LEUCONOSTOC REMARK 1 TITL 2 GELIDUM, SUPPORTED BY A STABLE ISOTOPE LABELING TECHNIQUE REMARK 1 TITL 3 FOR PEPTIDES AND PROTEINS REMARK 1 REF J.AM.CHEM.SOC. V. 114 1898 1992 REMARK 1 REFN ISSN 0002-7863 REMARK 1 REFERENCE 4 REMARK 1 AUTH J.W.HASTINGS,M.SAILER,K.JOHNSON,K.L.ROY,J.C.VEDERAS, REMARK 1 AUTH 2 M.E.STILES REMARK 1 TITL CHARACTERIZATION OF LEUCOCIN A-UAL 187 AND CLONING OF THE REMARK 1 TITL 2 BACTERIOCIN GENE FROM LEUCONOSTOC GELIDUM REMARK 1 REF J.BACTERIOL. V. 173 7491 1991 REMARK 1 REFN ISSN 0021-9193 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII REMARK 3 AUTHORS : HAVEL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE REMARK 3 JRNL CITATION ABOVE. REMARK 4 REMARK 4 3LEU COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000179033. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308 REMARK 210 PH : 2.8 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITY 500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DGII (MSI) (MSI) REMARK 210 METHOD USED : DISTANCE GEOMETRY/ SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 25 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION 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 HG23 VAL A 7 HG13 VAL A 16 0.95 REMARK 500 HB3 ASN A 17 HB2 GLU A 20 1.33 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 1 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 1 TRP A 37 C TRP A 37 O 0.151 REMARK 500 2 GLU A 20 CD GLU A 20 OE2 0.109 REMARK 500 2 TRP A 37 C TRP A 37 O 0.150 REMARK 500 3 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 3 TRP A 37 C TRP A 37 O 0.152 REMARK 500 4 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 4 TRP A 37 C TRP A 37 O 0.153 REMARK 500 5 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 5 TRP A 37 C TRP A 37 O 0.151 REMARK 500 6 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 6 TRP A 37 C TRP A 37 O 0.150 REMARK 500 7 GLU A 20 CD GLU A 20 OE2 0.109 REMARK 500 7 TRP A 37 C TRP A 37 O 0.151 REMARK 500 8 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 8 TRP A 37 C TRP A 37 O 0.151 REMARK 500 9 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 9 TRP A 37 C TRP A 37 O 0.151 REMARK 500 10 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 10 TRP A 37 C TRP A 37 O 0.151 REMARK 500 11 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 11 TRP A 37 C TRP A 37 O 0.152 REMARK 500 12 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 12 TRP A 37 C TRP A 37 O 0.151 REMARK 500 13 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 13 TRP A 37 C TRP A 37 O 0.152 REMARK 500 14 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 14 TRP A 37 C TRP A 37 O 0.151 REMARK 500 15 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 15 TRP A 37 C TRP A 37 O 0.151 REMARK 500 16 GLU A 20 CD GLU A 20 OE2 0.111 REMARK 500 16 TRP A 37 C TRP A 37 O 0.151 REMARK 500 17 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 17 TRP A 37 C TRP A 37 O 0.151 REMARK 500 18 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 18 TRP A 37 C TRP A 37 O 0.151 REMARK 500 19 GLU A 20 CD GLU A 20 OE2 0.110 REMARK 500 19 TRP A 37 C TRP A 37 O 0.151 REMARK 500 REMARK 500 REMARK: NULL 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 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 2 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 3 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 4 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 5 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 6 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 7 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 8 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 9 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 10 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 11 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 12 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 13 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 14 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 15 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 16 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 17 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 18 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 19 ARG A 28 NE - CZ - NH1 ANGL. DEV. = 4.0 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 ASN A 5 133.14 68.01 REMARK 500 1 HIS A 8 77.74 59.02 REMARK 500 1 SER A 12 42.97 174.63 REMARK 500 1 CYS A 14 -83.94 -93.00 REMARK 500 1 VAL A 16 70.41 47.76 REMARK 500 2 TYR A 2 43.07 -92.64 REMARK 500 2 ASN A 5 34.13 -167.06 REMARK 500 2 HIS A 8 65.24 60.36 REMARK 500 2 THR A 10 44.11 -145.10 REMARK 500 2 LYS A 11 29.06 -143.36 REMARK 500 2 SER A 12 -38.86 88.11 REMARK 500 2 CYS A 14 -135.72 -82.47 REMARK 500 2 SER A 15 -36.67 177.49 REMARK 500 2 VAL A 16 98.40 -58.06 REMARK 500 2 PHE A 36 -46.29 -132.64 REMARK 500 3 TYR A 2 42.65 -142.13 REMARK 500 3 TYR A 3 41.68 -95.78 REMARK 500 3 VAL A 7 52.84 -98.36 REMARK 500 3 HIS A 8 54.52 -94.38 REMARK 500 3 CYS A 9 103.60 -44.65 REMARK 500 3 THR A 10 -96.75 -73.87 REMARK 500 3 LYS A 11 25.16 -142.54 REMARK 500 3 SER A 12 32.37 -157.74 REMARK 500 3 CYS A 14 -71.55 -129.17 REMARK 500 3 ASN A 31 18.74 50.82 REMARK 500 3 ASN A 34 -58.23 -138.95 REMARK 500 4 TYR A 2 -12.08 78.02 REMARK 500 4 TYR A 3 39.79 25.23 REMARK 500 4 ASN A 5 -90.01 -81.17 REMARK 500 4 HIS A 8 65.26 68.75 REMARK 500 4 THR A 10 -56.87 -161.08 REMARK 500 4 LYS A 11 -103.84 -117.34 REMARK 500 4 CYS A 14 -68.73 -129.01 REMARK 500 4 SER A 15 85.38 63.94 REMARK 500 4 VAL A 16 65.15 -107.19 REMARK 500 4 ASN A 34 -72.00 -67.12 REMARK 500 5 SER A 12 44.71 -166.72 REMARK 500 5 CYS A 14 -58.35 -133.55 REMARK 500 6 TYR A 2 61.02 -174.77 REMARK 500 6 THR A 10 -159.65 -145.30 REMARK 500 6 LYS A 11 36.76 -99.37 REMARK 500 6 SER A 12 -43.40 -136.28 REMARK 500 6 CYS A 14 -140.37 -90.80 REMARK 500 6 SER A 15 81.62 44.75 REMARK 500 6 TRP A 18 -7.96 58.74 REMARK 500 6 ASN A 34 -65.82 -93.85 REMARK 500 7 TYR A 2 60.46 -169.29 REMARK 500 7 VAL A 7 -61.61 -166.37 REMARK 500 7 HIS A 8 85.36 62.84 REMARK 500 7 THR A 10 -78.20 -55.69 REMARK 500 REMARK 500 THIS ENTRY HAS 158 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL DBREF 3LEU A 1 37 UNP P34034 LCCA_LEUGE 25 61 SEQRES 1 A 37 LYS TYR TYR GLY ASN GLY VAL HIS CYS THR LYS SER GLY SEQRES 2 A 37 CYS SER VAL ASN TRP GLY GLU ALA PHE SER ALA GLY VAL SEQRES 3 A 37 HIS ARG LEU ALA ASN GLY GLY ASN GLY PHE TRP HELIX 1 1 TRP A 18 ASN A 31 1 14 SHEET 1 A 3 TYR A 2 GLY A 4 0 SHEET 2 A 3 GLY A 13 VAL A 16 -1 SHEET 3 A 3 VAL A 7 THR A 10 -1 SSBOND 1 CYS A 9 CYS A 14 1555 1555 2.04 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 MODEL 1
Complete list - 16 20 Bytes