Header list of 1s1o.pdb file
Complete list - 9 20 Bytes
HEADER DE NOVO PROTEIN 07-JAN-04 1S1O
TITLE NMR STRUCTURE OF A D,L ALTERNATING PENTADECAMER OF NORLEUCINE: DOUBLE
TITLE 2 ANTIPARALLEL BETA-HELIX
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BOC-L-NLE-(D-NLE-L-NLE)5-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE
COMPND 3 METHYL ESTER;
COMPND 4 CHAIN: A, B;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMIMCALLY SYNTHESIZED.
KEYWDS BETA-HELIX, GRAMICIDIN, NORLEUCINE, D, L-ALTERNATING, DE NOVO PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 5
AUTHOR E.NAVARRO,E.FENNUDE,B.CELDA
REVDAT 4 09-FEB-22 1S1O 1 REMARK DBREF LINK
REVDAT 3 19-SEP-12 1S1O 1 SEQRES VERSN
REVDAT 2 24-FEB-09 1S1O 1 VERSN
REVDAT 1 24-FEB-04 1S1O 0
JRNL AUTH E.NAVARRO,E.FENUDE,B.CELDA
JRNL TITL SOLUTION STRUCTURE OF A D,L-ALTERNATING OLIGONORLEUCINE AS A
JRNL TITL 2 MODEL OF DOUBLE-STRANDED ANTIPARALLEL BETA-HELIX.
JRNL REF BIOPOLYMERS V. 64 198 2002
JRNL REFN ISSN 0006-3525
JRNL PMID 12115137
JRNL DOI 10.1002/BIP.10172
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DISCOVER 2.9.7, DISCOVER 2.9.7
REMARK 3 AUTHORS : BIOSYM (DISCOVER), BIOSYM (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES BASED ON A TOTAL OF 68
REMARK 3 RESTRAINTS: 28 INTERCHAIN DISTANCE CONSTRAINTS AND 40 INTRACHAIN
REMARK 3 DISTANCE CONSTRAINTS
REMARK 4
REMARK 4 1S1O COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JAN-04.
REMARK 100 THE DEPOSITION ID IS D_1000021254.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 4.7 MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D TOCSY; 2D ROESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR
REMARK 210 METHOD USED : MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 5
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 400
REMARK 400 COMPOUND
REMARK 400
REMARK 400 THE BOC-L-NLE-(D-NLE-L-NLE)5-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE METHYL
REMARK 400 ESTER IS POLYPEPTIDE, A MEMBER OF ANTIBIOTIC CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: BOC-L-NLE-(D-NLE-L-NLE)5-D-NLE(METHYL)-L-NLE-D-NLE-L-NLE
REMARK 400 METHYL ESTER
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: NULL
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 470 MODELS 1-5
REMARK 470 RES CSSEQI ATOMS
REMARK 470 NLO A 15 C1
REMARK 470 NLO B 15 C1
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 DNE A 10 -84.67 168.44
REMARK 500 1 NLE A 13 109.71 -55.15
REMARK 500 1 DNE B 4 -82.51 168.97
REMARK 500 2 DNE A 4 -62.54 117.31
REMARK 500 2 NLE B 13 106.64 -57.08
REMARK 500 3 DNE B 4 -79.17 107.80
REMARK 500 3 DNE B 14 -40.76 140.36
REMARK 500 4 DNE B 6 -91.81 163.91
REMARK 500 5 DNE B 4 -73.85 158.89
REMARK 500 5 DNE B 10 -53.67 141.83
REMARK 500 5 DNE B 14 -48.49 140.09
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1R9V RELATED DB: PDB
REMARK 900 D,L ALTERNATING DODECAMER OF NORLEUCINE
DBREF 1S1O A 0 15 PDB 1S1O 1S1O 0 15
DBREF 1S1O B 0 15 PDB 1S1O 1S1O 0 15
SEQRES 1 A 16 BOC NLE DNE NLE DNE NLE DNE NLE DNE NLE DNE NLE DNM
SEQRES 2 A 16 NLE DNE NLO
SEQRES 1 B 16 BOC NLE DNE NLE DNE NLE DNE NLE DNE NLE DNE NLE DNM
SEQRES 2 B 16 NLE DNE NLO
MODRES 1S1O NLE A 1 LEU NORLEUCINE
MODRES 1S1O NLE A 3 LEU NORLEUCINE
MODRES 1S1O NLE A 5 LEU NORLEUCINE
MODRES 1S1O NLE A 7 LEU NORLEUCINE
MODRES 1S1O NLE A 9 LEU NORLEUCINE
MODRES 1S1O NLE A 11 LEU NORLEUCINE
MODRES 1S1O NLE A 13 LEU NORLEUCINE
MODRES 1S1O NLO A 15 LEU O-METHYL-L-NORLEUCINE
MODRES 1S1O NLE B 1 LEU NORLEUCINE
MODRES 1S1O NLE B 3 LEU NORLEUCINE
MODRES 1S1O NLE B 5 LEU NORLEUCINE
MODRES 1S1O NLE B 7 LEU NORLEUCINE
MODRES 1S1O NLE B 9 LEU NORLEUCINE
MODRES 1S1O NLE B 11 LEU NORLEUCINE
MODRES 1S1O NLE B 13 LEU NORLEUCINE
MODRES 1S1O NLO B 15 LEU O-METHYL-L-NORLEUCINE
HET BOC A 0 16
HET NLE A 1 19
HET DNE A 2 19
HET NLE A 3 19
HET DNE A 4 19
HET NLE A 5 19
HET DNE A 6 19
HET NLE A 7 19
HET DNE A 8 19
HET NLE A 9 19
HET DNE A 10 19
HET NLE A 11 19
HET DNM A 12 22
HET NLE A 13 19
HET DNE A 14 19
HET NLO A 15 21
HET BOC B 0 16
HET NLE B 1 19
HET DNE B 2 19
HET NLE B 3 19
HET DNE B 4 19
HET NLE B 5 19
HET DNE B 6 19
HET NLE B 7 19
HET DNE B 8 19
HET NLE B 9 19
HET DNE B 10 19
HET NLE B 11 19
HET DNM B 12 22
HET NLE B 13 19
HET DNE B 14 19
HET NLO B 15 21
HETNAM BOC TERT-BUTYL HYDROGEN CARBONATE
HETNAM NLE NORLEUCINE
HETNAM DNE D-NORLEUCINE
HETNAM DNM N-METHYL-D-NORLEUCINE
HETNAM NLO O-METHYL-L-NORLEUCINE
FORMUL 1 BOC 2(C5 H10 O3)
FORMUL 1 NLE 14(C6 H13 N O2)
FORMUL 1 DNE 12(C6 H13 N O2)
FORMUL 1 DNM 2(C7 H15 N O2)
FORMUL 1 NLO 2(C7 H15 N O2)
SHEET 1 A 2 DNE A 2 NLE A 13 0
SHEET 2 A 2 DNE B 2 DNE B 14 -1 O DNE B 10 N DNE A 2
LINK C BOC A 0 N NLE A 1 1555 1555 1.34
LINK C NLE A 1 N DNE A 2 1555 1555 1.33
LINK C DNE A 2 N NLE A 3 1555 1555 1.33
LINK C NLE A 3 N DNE A 4 1555 1555 1.33
LINK C DNE A 4 N NLE A 5 1555 1555 1.34
LINK C NLE A 5 N DNE A 6 1555 1555 1.33
LINK C DNE A 6 N NLE A 7 1555 1555 1.33
LINK C NLE A 7 N DNE A 8 1555 1555 1.33
LINK C DNE A 8 N NLE A 9 1555 1555 1.33
LINK C NLE A 9 N DNE A 10 1555 1555 1.33
LINK C DNE A 10 N NLE A 11 1555 1555 1.33
LINK C NLE A 11 N DNM A 12 1555 1555 1.35
LINK C DNM A 12 N NLE A 13 1555 1555 1.34
LINK C NLE A 13 N DNE A 14 1555 1555 1.33
LINK C DNE A 14 N NLO A 15 1555 1555 1.34
LINK C BOC B 0 N NLE B 1 1555 1555 1.33
LINK C NLE B 1 N DNE B 2 1555 1555 1.34
LINK C DNE B 2 N NLE B 3 1555 1555 1.34
LINK C NLE B 3 N DNE B 4 1555 1555 1.33
LINK C DNE B 4 N NLE B 5 1555 1555 1.33
LINK C NLE B 5 N DNE B 6 1555 1555 1.34
LINK C DNE B 6 N NLE B 7 1555 1555 1.34
LINK C NLE B 7 N DNE B 8 1555 1555 1.33
LINK C DNE B 8 N NLE B 9 1555 1555 1.33
LINK C NLE B 9 N DNE B 10 1555 1555 1.34
LINK C DNE B 10 N NLE B 11 1555 1555 1.33
LINK C DNM B 12 N NLE B 13 1555 1555 1.33
LINK C NLE B 13 N DNE B 14 1555 1555 1.34
LINK C DNE B 14 N NLO B 15 1555 1555 1.33
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 - 9 20 Bytes