Header list of 1c4b.pdb file
Complete list - 16 20 Bytes
HEADER BETA-HAIRPIN 02-AUG-99 1C4B
TITLE A BETA-HAIRPIN MIMIC FROM FCERI-ALPHA-CYCLO(RD-262)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (CYCLO(RD-262));
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: DISULFIDE BETWEEN CYS1 AND CYS13
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: DERIVED FROM C-C' LOOP OF HUMAN FCERI-ALPHA
KEYWDS BETA-HAIRPIN, PEPTIDE MIMIC, D-AMINO ACIDS, ALLERGY, FCERI, IGE
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR J.M.MCDONNELL,D.FUSHMAN,S.M.CAHILL,B.J.SUTTON,D.COWBURN
REVDAT 3 16-FEB-22 1C4B 1 REMARK LINK
REVDAT 2 24-FEB-09 1C4B 1 VERSN
REVDAT 1 25-AUG-99 1C4B 0
SPRSDE 25-AUG-99 1C4B 2XBH
JRNL AUTH J.M.MCDONNELL,D.FUSHMAN,S.M.CAHILL,B.J.SUTTON,D.COWBURN
JRNL TITL SOLUTION STRUCTURES OF FCERI ALPHA-CHAIN MIMICS: A
JRNL TITL 2 BETA-HAIRPIN PEPTIDE AND ITS RETROENANTIOMER
JRNL REF J.AM.CHEM.SOC. V. 119 5321 1997
JRNL REFN ISSN 0002-7863
JRNL DOI 10.1021/JA963884O
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA
REMARK 3 AUTHORS : GUNTERT,WUTHRICH
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1C4B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-AUG-99.
REMARK 100 THE DEPOSITION ID IS D_1000001288.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298.0
REMARK 210 PH : 5.5
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; ROESY; TOCSY; DQF-COSY;
REMARK 210 HMQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DMX500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DIANA
REMARK 210 METHOD USED : DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
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
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 DAL A 5 -178.35 -158.41
REMARK 500 1 DGL A 6 75.35 38.52
REMARK 500 1 DLY A 9 -91.60 -168.69
REMARK 500 1 DTY A 10 -134.76 -179.81
REMARK 500 1 DIL A 12 -106.44 161.48
REMARK 500 2 DAL A 5 176.45 -171.67
REMARK 500 2 DGL A 6 75.37 41.47
REMARK 500 2 DLY A 9 -89.12 -172.87
REMARK 500 2 DTY A 10 -133.54 178.78
REMARK 500 3 DTY A 2 -110.99 178.17
REMARK 500 3 DAL A 5 176.31 -161.17
REMARK 500 3 DGL A 6 75.40 41.06
REMARK 500 3 DLY A 9 -87.84 -170.38
REMARK 500 3 DTY A 10 -132.88 174.71
REMARK 500 3 DIL A 12 -161.02 -163.14
REMARK 500 4 DTY A 2 -134.20 179.93
REMARK 500 4 DAL A 5 173.95 -165.98
REMARK 500 4 DGL A 6 75.81 38.58
REMARK 500 4 DLY A 9 -89.43 -171.10
REMARK 500 4 DTY A 10 -134.38 178.07
REMARK 500 4 DIL A 12 -165.58 -88.64
REMARK 500 5 DTY A 2 -133.06 -171.45
REMARK 500 5 DAL A 5 171.44 -171.62
REMARK 500 5 DGL A 6 76.18 40.55
REMARK 500 5 DLY A 9 -89.31 -173.05
REMARK 500 5 DTY A 10 -130.98 179.04
REMARK 500 5 DIL A 12 -141.97 -165.76
REMARK 500 6 DTY A 2 -27.74 -172.75
REMARK 500 6 DAL A 5 169.64 -169.88
REMARK 500 6 DGL A 6 75.96 40.13
REMARK 500 6 DLY A 9 -88.89 -171.22
REMARK 500 6 DTY A 10 -132.72 176.42
REMARK 500 6 DIL A 12 -135.66 -67.26
REMARK 500 7 DAL A 5 173.12 -165.46
REMARK 500 7 DGL A 6 76.15 40.42
REMARK 500 7 DLY A 9 -88.74 -171.94
REMARK 500 7 DTY A 10 -132.90 178.58
REMARK 500 8 DTY A 2 -141.66 -178.43
REMARK 500 8 DAL A 5 169.96 -161.21
REMARK 500 8 DLY A 9 -81.51 -179.41
REMARK 500 8 DTY A 10 -132.96 -178.33
REMARK 500 9 DTY A 2 -131.84 176.90
REMARK 500 9 DAL A 5 175.76 -162.88
REMARK 500 9 DLY A 9 -84.56 -176.55
REMARK 500 9 DTY A 10 -131.91 -173.45
REMARK 500 10 DAL A 5 175.97 -171.50
REMARK 500 10 DGL A 6 75.38 38.51
REMARK 500 10 DLY A 9 -91.80 -172.02
REMARK 500 10 DTY A 10 -133.70 175.87
REMARK 500 10 DIL A 12 95.79 -179.08
REMARK 500
REMARK 500 THIS ENTRY HAS 75 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1C4B A 1 13 PDB 1C4B 1C4B 1 13
SEQRES 1 A 13 CYS DTY DLY DLE DAL DGL GLY DAS DLY DTY DTY DIL DCY
MODRES 1C4B DTY A 2 TYR D-TYROSINE
MODRES 1C4B DLY A 3 LYS D-LYSINE
MODRES 1C4B DLE A 4 LEU D-LEUCINE
MODRES 1C4B DAL A 5 ALA D-ALANINE
MODRES 1C4B DGL A 6 GLU D-GLUTAMIC ACID
MODRES 1C4B DAS A 8 ASP D-ASPARTIC ACID
MODRES 1C4B DLY A 9 LYS D-LYSINE
MODRES 1C4B DTY A 10 TYR D-TYROSINE
MODRES 1C4B DTY A 11 TYR D-TYROSINE
MODRES 1C4B DIL A 12 ILE D-ISOLEUCINE
MODRES 1C4B DCY A 13 CYS D-CYSTEINE
HET DTY A 2 21
HET DLY A 3 21
HET DLE A 4 19
HET DAL A 5 10
HET DGL A 6 16
HET DAS A 8 13
HET DLY A 9 21
HET DTY A 10 21
HET DTY A 11 21
HET DIL A 12 19
HET DCY A 13 11
HETNAM DTY D-TYROSINE
HETNAM DLY D-LYSINE
HETNAM DLE D-LEUCINE
HETNAM DAL D-ALANINE
HETNAM DGL D-GLUTAMIC ACID
HETNAM DAS D-ASPARTIC ACID
HETNAM DIL D-ISOLEUCINE
HETNAM DCY D-CYSTEINE
FORMUL 1 DTY 3(C9 H11 N O3)
FORMUL 1 DLY 2(C6 H14 N2 O2)
FORMUL 1 DLE C6 H13 N O2
FORMUL 1 DAL C3 H7 N O2
FORMUL 1 DGL C5 H9 N O4
FORMUL 1 DAS C4 H7 N O4
FORMUL 1 DIL C6 H13 N O2
FORMUL 1 DCY C3 H7 N O2 S
SHEET 1 A 2 DTY A 2 DAL A 5 0
SHEET 2 A 2 DAS A 8 DTY A 11 -1 O DTY A 10 N DLY A 3
SSBOND 1 CYS A 1 DCY A 13 1555 1555 2.13
LINK C CYS A 1 N DTY A 2 1555 1555 1.33
LINK C DTY A 2 N DLY A 3 1555 1555 1.32
LINK C DLY A 3 N DLE A 4 1555 1555 1.33
LINK C DLE A 4 N DAL A 5 1555 1555 1.33
LINK C DAL A 5 N DGL A 6 1555 1555 1.33
LINK C DGL A 6 N GLY A 7 1555 1555 1.33
LINK C GLY A 7 N DAS A 8 1555 1555 1.33
LINK C DAS A 8 N DLY A 9 1555 1555 1.33
LINK C DLY A 9 N DTY A 10 1555 1555 1.33
LINK C DTY A 10 N DTY A 11 1555 1555 1.32
LINK C DTY A 11 N DIL A 12 1555 1555 1.33
LINK C DIL A 12 N DCY A 13 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 - 16 20 Bytes