Header list of 1irr.pdb file
Complete list - 23 20 Bytes
HEADER CYTOKINE 23-OCT-01 1IRR
TITLE SOLUTION STRUCTURE OF PARALYTIC PEPTIDE OF THE SILKWORM, BOMBYX MORI
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PARALYTIC PEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 1-23;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN SILKWORM.
KEYWDS SINGLE BETA SHEET, CYTOKINE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR K.MIURA,M.KAMIMURA,T.AIZAWA,M.KIUCHI,Y.HAYAKAWA,M.MIZUGUCHI,K.KAWANO
REVDAT 3 23-FEB-22 1IRR 1 REMARK
REVDAT 2 24-FEB-09 1IRR 1 VERSN
REVDAT 1 11-FEB-03 1IRR 0
JRNL AUTH K.MIURA,M.KAMIMURA,T.AIZAWA,M.KIUCHI,Y.HAYAKAWA,M.MIZUGUCHI,
JRNL AUTH 2 K.KAWANO
JRNL TITL SOLUTION STRUCTURE OF PARALYTIC PEPTIDE OF SILKWORM, BOMBYX
JRNL TITL 2 MORI
JRNL REF PEPTIDES V. 23 2111 2002
JRNL REFN ISSN 0196-9781
JRNL PMID 12535689
JRNL DOI 10.1016/S0196-9781(02)00254-1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : ARIA 1.0, CNS 1.0
REMARK 3 AUTHORS : NILGES (ARIA), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 200 RESTRAINTS, 200 ARE NOE-
REMARK 3 DERIVED UNAMBIGUOUS
REMARK 3 DISTANCE CONSTRAINTS, 72 ARE NOE-DERIVED AMBIGUOUS
REMARK 3 DISTANCE CONSTRAINTS, 17 DIHEDRAL ANGLE RESTRAINTS,14 DISTANCE
REMARK 3 RESTRAINTS
REMARK 3 FROM HYDROGEN BONDS.
REMARK 4
REMARK 4 1IRR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-OCT-01.
REMARK 100 THE DEPOSITION ID IS D_1000005216.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 303
REMARK 210 PH : 4.5; 4.5
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 4.0MM BMPP, 90% H2O, 10% D2O;
REMARK 210 4.0MM BMPP, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; 2D TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS 1.0
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 5
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: 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 ASN A 2 -17.51 -160.36
REMARK 500 1 ALA A 15 6.82 -68.13
REMARK 500 1 ASP A 16 2.02 -150.28
REMARK 500 1 ARG A 18 -155.59 -145.26
REMARK 500 1 PRO A 21 99.20 -48.82
REMARK 500 1 THR A 22 81.95 51.00
REMARK 500 2 PHE A 3 55.76 -117.03
REMARK 500 2 ARG A 18 -152.37 -149.05
REMARK 500 2 PRO A 21 94.18 -52.24
REMARK 500 2 THR A 22 80.38 51.38
REMARK 500 3 VAL A 4 37.42 -89.31
REMARK 500 3 ASP A 16 -1.02 -144.00
REMARK 500 3 ARG A 18 -153.19 -150.34
REMARK 500 3 PRO A 21 102.18 -53.46
REMARK 500 3 THR A 22 71.96 46.83
REMARK 500 4 VAL A 4 24.54 -141.27
REMARK 500 4 ARG A 18 -154.28 -159.96
REMARK 500 4 PRO A 21 96.20 -51.19
REMARK 500 4 THR A 22 72.99 53.08
REMARK 500 5 ASN A 2 91.12 57.62
REMARK 500 5 ALA A 15 24.16 -78.15
REMARK 500 5 ARG A 18 -155.43 -159.46
REMARK 500 5 PRO A 21 99.27 -52.21
REMARK 500 5 THR A 22 77.63 52.59
REMARK 500 6 ARG A 18 -157.18 -151.73
REMARK 500 6 PRO A 21 104.24 -50.36
REMARK 500 6 THR A 22 79.39 44.66
REMARK 500 7 PHE A 3 -140.62 -110.11
REMARK 500 7 ASP A 16 -1.92 -142.82
REMARK 500 7 ARG A 18 -155.02 -149.56
REMARK 500 7 PRO A 21 96.39 -47.97
REMARK 500 7 THR A 22 82.21 47.57
REMARK 500 8 ALA A 15 22.61 -76.64
REMARK 500 8 ASP A 16 -6.44 -142.44
REMARK 500 8 ARG A 18 -158.73 -157.11
REMARK 500 8 PRO A 21 97.44 -50.02
REMARK 500 8 THR A 22 73.20 49.78
REMARK 500 9 ARG A 18 -150.90 -152.62
REMARK 500 9 PRO A 21 94.11 -52.29
REMARK 500 9 THR A 22 74.70 50.00
REMARK 500 10 PHE A 3 -152.50 -145.41
REMARK 500 10 ARG A 18 -156.49 -148.81
REMARK 500 10 PRO A 21 102.73 -59.18
REMARK 500 11 ASN A 2 -34.97 -165.55
REMARK 500 11 ARG A 18 -157.95 -152.88
REMARK 500 11 PRO A 21 102.56 -48.27
REMARK 500 11 THR A 22 70.70 44.77
REMARK 500 12 ARG A 18 -155.04 -155.21
REMARK 500 12 PRO A 21 100.83 -46.49
REMARK 500 13 ASN A 2 43.06 -88.31
REMARK 500
REMARK 500 THIS ENTRY HAS 83 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 4946 RELATED DB: BMRB
REMARK 900 ASSIGNMENT TABLE OF BMPP
DBREF 1IRR A 1 23 UNP Q95YI2 Q95YI2_BOMMO 109 131
SEQRES 1 A 23 GLU ASN PHE VAL GLY GLY CYS ALA THR GLY PHE LYS ARG
SEQRES 2 A 23 THR ALA ASP GLY ARG CYS LYS PRO THR PHE
SHEET 1 A 2 PHE A 11 ARG A 13 0
SHEET 2 A 2 CYS A 19 PRO A 21 -1 O LYS A 20 N LYS A 12
SSBOND 1 CYS A 7 CYS A 19 1555 1555 2.03
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 - 23 20 Bytes