Header list of 1awj.pdb file
Complete list - 16 20 Bytes
HEADER TRANSFERASE 02-OCT-97 1AWJ
TITLE INTRAMOLECULAR ITK-PROLINE COMPLEX, NMR, MINIMIZED AVERAGE STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ITK;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: SH3-PROLINE DOMAINS;
COMPND 5 SYNONYM: IL-2-INDUCIBLE T-CELL KINASE;
COMPND 6 EC: 2.7.1.112;
COMPND 7 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;
SOURCE 3 ORGANISM_COMMON: HOUSE MOUSE;
SOURCE 4 ORGANISM_TAXID: 10090;
SOURCE 5 ORGAN: THYMUS;
SOURCE 6 CELL: T-CELL;
SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PGEX-2T
KEYWDS TRANSFERASE, REGULATORY INTRAMOLECULAR COMPLEX, KINASE
EXPDTA SOLUTION NMR
AUTHOR A.H.ANDREOTTI,S.C.BUNNELL,S.FENG,L.J.BERG,S.L.SCHREIBER
REVDAT 3 16-FEB-22 1AWJ 1 REMARK
REVDAT 2 24-FEB-09 1AWJ 1 VERSN
REVDAT 1 14-JAN-98 1AWJ 0
JRNL AUTH A.H.ANDREOTTI,S.C.BUNNELL,S.FENG,L.J.BERG,S.L.SCHREIBER
JRNL TITL REGULATORY INTRAMOLECULAR ASSOCIATION IN A TYROSINE KINASE
JRNL TITL 2 OF THE TEC FAMILY.
JRNL REF NATURE V. 385 93 1997
JRNL REFN ISSN 0028-0836
JRNL PMID 8985255
JRNL DOI 10.1038/385093A0
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 X-PLOR 3.1 MANUAL.
REMARK 4
REMARK 4 1AWJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000171342.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; NOESY; TOSCY; 15N
REMARK 210 -DISPERSED NOESY AND TOCSY; 13C-
REMARK 210 DISPERSED NOESY; HSQC; RELAY;
REMARK 210 HNCOCA; HNCA
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 : FELIX, X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
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: 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 LYS A 4 92.77 -163.21
REMARK 500 PRO A 5 -158.69 -77.71
REMARK 500 ARG A 14 -71.99 -150.00
REMARK 500 ARG A 15 -163.25 -127.92
REMARK 500 SER A 16 -143.70 -100.91
REMARK 500 PHE A 17 -78.40 -159.01
REMARK 500 GLN A 18 -101.65 -130.78
REMARK 500 GLU A 19 7.23 100.65
REMARK 500 GLU A 21 173.65 -57.66
REMARK 500 GLU A 22 -92.27 -84.36
REMARK 500 VAL A 25 -116.07 -139.25
REMARK 500 ILE A 26 -74.78 -160.26
REMARK 500 ALA A 27 61.09 63.80
REMARK 500 LEU A 28 92.53 -66.91
REMARK 500 ALA A 40 -172.81 -52.88
REMARK 500 ARG A 42 -75.69 -89.23
REMARK 500 CYS A 43 47.65 156.99
REMARK 500 GLU A 45 88.16 -65.01
REMARK 500 TYR A 48 -71.86 -129.32
REMARK 500 LEU A 49 -70.03 -79.19
REMARK 500 LEU A 50 80.07 67.01
REMARK 500 ILE A 55 36.38 -83.85
REMARK 500 HIS A 56 -29.39 -177.05
REMARK 500 ASP A 62 -177.22 -50.42
REMARK 500 ASN A 64 46.83 -94.43
REMARK 500 ALA A 70 126.79 -35.02
REMARK 500 VAL A 76 37.11 166.90
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1AWJ A 3 79 UNP Q03526 ITK_MOUSE 160 236
SEQRES 1 A 77 LYS LYS PRO LEU PRO PRO THR PRO GLU ASP ASN ARG ARG
SEQRES 2 A 77 SER PHE GLN GLU PRO GLU GLU THR LEU VAL ILE ALA LEU
SEQRES 3 A 77 TYR ASP TYR GLN THR ASN ASP PRO GLN GLU LEU ALA LEU
SEQRES 4 A 77 ARG CYS ASP GLU GLU TYR TYR LEU LEU ASP SER SER GLU
SEQRES 5 A 77 ILE HIS TRP TRP ARG VAL GLN ASP LYS ASN GLY HIS GLU
SEQRES 6 A 77 GLY TYR ALA PRO SER SER TYR LEU VAL GLU LYS SER
HELIX 1 H1 LYS A 4 PRO A 10 10 7
HELIX 2 H2 SER A 72 VAL A 76 5 5
SHEET 1 S1 5 LEU A 28 ASN A 34 0
SHEET 2 S1 5 LEU A 39 CYS A 43 -1
SHEET 3 S1 5 GLU A 67 ALA A 70 1
SHEET 4 S1 5 TRP A 57 GLN A 61 -1
SHEET 5 S1 5 TYR A 48 SER A 52 -1
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
Complete list - 16 20 Bytes