Header list of 2mlp.pdb file
Complete list - 16 20 Bytes
HEADER LEADER PEPTIDE 21-JAN-98 2MLP
TITLE MICROCIN LEADER PEPTIDE FROM E. COLI, NMR, 25 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MCBA PROPEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: LEADER PEPTIDE;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 STRAIN: ZK4;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PPY113
KEYWDS LEADER PEPTIDE, PROPEPTIDE, ANTIBIOTIC
EXPDTA SOLUTION NMR
NUMMDL 25
AUTHOR S.KIM,R.SINHA ROY,C.T.WALSH,J.D.BALEJA
REVDAT 3 16-MAR-22 2MLP 1 REMARK LINK
REVDAT 2 24-FEB-09 2MLP 1 VERSN
REVDAT 1 22-JUL-98 2MLP 0
JRNL AUTH R.S.ROY,S.KIM,J.D.BALEJA,C.T.WALSH
JRNL TITL ROLE OF THE MICROCIN B17 PROPEPTIDE IN SUBSTRATE
JRNL TITL 2 RECOGNITION: SOLUTION STRUCTURE AND MUTATIONAL ANALYSIS OF
JRNL TITL 3 MCBA1-26.
JRNL REF CHEM.BIOL. V. 5 217 1998
JRNL REFN ISSN 1074-5521
JRNL PMID 9545435
JRNL DOI 10.1016/S1074-5521(98)90635-4
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. MULTIPLE STRUCTURES WERE CALCULATED FROM NMR
REMARK 3 DATA. PAIRWISE R.M.S.D. CALCULATED FOR RESIDUES 5 - 21 BACKBONE
REMARK 3 ATOMS : 0.4 A ALL HEAVY ATOMS: 1.0 A
REMARK 4
REMARK 4 2MLP 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_1000178372.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.7
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 : AMX-500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : INSIGHT II II
REMARK 210 METHOD USED : DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 25
REMARK 210 CONFORMERS, SELECTION CRITERIA : RANDOM
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: 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 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 2 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 3 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 4 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 5 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 6 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 7 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 8 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 9 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 10 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 11 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 12 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 13 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 14 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 15 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 16 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 17 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 18 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 19 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 20 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 21 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 22 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 23 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 24 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 25 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 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 GLU A 2 -102.80 -163.32
REMARK 500 1 LEU A 3 41.50 35.82
REMARK 500 1 LYS A 4 88.30 -21.47
REMARK 500 1 SER A 6 7.32 -67.37
REMARK 500 1 GLU A 7 -2.09 -140.80
REMARK 500 1 SER A 20 -36.97 -38.29
REMARK 500 1 GLN A 22 -28.04 53.52
REMARK 500 1 SER A 23 98.80 176.50
REMARK 500 1 PRO A 24 66.19 -5.27
REMARK 500 1 LEU A 25 -157.40 27.64
REMARK 500 2 LEU A 3 51.69 142.74
REMARK 500 2 SER A 6 9.72 -68.22
REMARK 500 2 GLU A 7 21.20 -145.22
REMARK 500 2 GLN A 22 -77.48 -38.05
REMARK 500 2 SER A 23 92.38 -47.09
REMARK 500 2 PRO A 24 -144.43 -64.54
REMARK 500 3 GLU A 2 -136.07 61.95
REMARK 500 3 LEU A 3 67.39 61.40
REMARK 500 3 LYS A 4 69.58 114.09
REMARK 500 3 SER A 6 5.83 -66.95
REMARK 500 3 GLU A 7 15.97 -143.26
REMARK 500 3 GLN A 22 -81.25 -37.43
REMARK 500 3 SER A 23 98.82 13.97
REMARK 500 3 PRO A 24 -142.34 -62.11
REMARK 500 4 GLU A 2 -156.56 -125.71
REMARK 500 4 LEU A 3 -4.23 -49.44
REMARK 500 4 LYS A 4 66.64 91.43
REMARK 500 4 SER A 6 7.31 -68.42
REMARK 500 4 GLU A 7 14.43 -142.35
REMARK 500 4 GLN A 22 -83.39 -42.14
REMARK 500 4 SER A 23 111.95 -30.83
REMARK 500 4 PRO A 24 61.30 -1.41
REMARK 500 4 LEU A 25 -161.43 23.82
REMARK 500 5 LEU A 3 21.18 -62.76
REMARK 500 5 LYS A 4 97.18 84.31
REMARK 500 5 SER A 6 7.95 -69.17
REMARK 500 5 GLU A 7 12.61 -147.59
REMARK 500 5 GLN A 22 -80.09 -54.32
REMARK 500 5 SER A 23 93.31 -26.07
REMARK 500 5 PRO A 24 61.76 -6.72
REMARK 500 5 LEU A 25 -157.47 26.40
REMARK 500 6 LEU A 3 14.33 57.41
REMARK 500 6 LYS A 4 67.34 39.98
REMARK 500 6 SER A 6 6.66 -68.87
REMARK 500 6 GLU A 7 16.50 -144.25
REMARK 500 6 SER A 20 -38.62 -39.72
REMARK 500 6 GLN A 22 -92.83 -58.92
REMARK 500 6 SER A 23 94.74 -31.73
REMARK 500 6 PRO A 24 69.39 -7.16
REMARK 500 6 LEU A 25 126.85 48.82
REMARK 500
REMARK 500 THIS ENTRY HAS 181 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 27
DBREF 2MLP A 1 26 UNP P05834 MCBA_ECOLI 1 26
SEQRES 1 A 27 MET GLU LEU LYS ALA SER GLU PHE GLY VAL VAL LEU SER
SEQRES 2 A 27 VAL ASP ALA LEU LYS LEU SER ARG GLN SER PRO LEU GLY
SEQRES 3 A 27 NH2
HET NH2 A 27 1
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 H2 N
HELIX 1 1 GLY A 9 ARG A 21 1 13
LINK C GLY A 26 N NH2 A 27 1555 1555 1.35
SITE 1 AC1 1 GLY A 26
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