Header list of 1e9t.pdb file
Complete list - g 9 2 Bytes
HEADER CELL MOTILITY FACTOR 26-OCT-00 1E9T
TITLE HIGH RESOLUTION SOLUTION STRUCTURE OF HUMAN INTESTINAL TREFOIL FACTOR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: INTESTINAL TREFOIL FACTOR;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: HITF;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 4932;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: MT-663;
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PHW 1066;
SOURCE 9 OTHER_DETAILS: RECOMBINANT HITF PRODUCED IN A YEAST EXPRESSION
SOURCE 10 VECTOR.
KEYWDS INTESTINAL TREFOIL FACTOR, SOLUTION STRUCTURE, TREFOIL DOMAIN, NMR
KEYWDS 2 SPECTROSCOPY, CELL MOTILITY FACTOR
EXPDTA SOLUTION NMR
NUMMDL 85
AUTHOR X.LEMERCINIER,F.MUSKETT,B.CHEESEMAN,P.MCINTOSH,M.CARR
REVDAT 6 14-JUN-23 1E9T 1 SSBOND
REVDAT 5 15-JAN-20 1E9T 1 REMARK
REVDAT 4 19-APR-17 1E9T 1 REMARK
REVDAT 3 24-FEB-09 1E9T 1 VERSN
REVDAT 2 23-NOV-01 1E9T 1 JRNL
REVDAT 1 08-DEC-00 1E9T 0
JRNL AUTH X.LEMERCINIER,F.W.MUSKETT,B.CHEESEMAN,P.B.MCINTOSH,L.THIM,
JRNL AUTH 2 M.D.CARR
JRNL TITL HIGH-RESOLUTION SOLUTION STRUCTURE OF HUMAN INTESTINAL
JRNL TITL 2 TREFOIL FACTOR AND FUNCTIONAL INSIGHTS FROM DETAILED
JRNL TITL 3 STRUCTURAL COMPARISONS WITH THE OTHER MEMBERS OF THE TREFOIL
JRNL TITL 4 FAMILY OF MAMMALIAN CELL MOTILITY FACTORS
JRNL REF BIOCHEMISTRY V. 40 9552 2001
JRNL REFN ISSN 0006-2960
JRNL PMID 11583154
JRNL DOI 10.1021/BI010184+
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: AFTER THE FINAL DYANA CALCULATIONS, 85
REMARK 3 SATISFACTORILY CONVERGED HITF STRUCTURES WERE OBTAINED FROM 100
REMARK 3 RANDOM STARTING CONFORMATIONS. THE CONVERGED STRUCTURES CONTAIN
REMARK 3 NO DISTANCE CONSTRAINT OR VAN DER WAALS VIOLATIONS GREATER THAN
REMARK 3 0.5 A AND NO DIHEDRAL ANGLE VIOLATIONS GREATER THAN 5 DEGREES,
REMARK 3 WITH AN AVERAGE VALUE FOR THE DYANA TARGET FUNCTION OF 4.33.
REMARK 4
REMARK 4 1E9T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-OCT-00.
REMARK 100 THE DEPOSITION ID IS D_1290005458.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : 25 MM POTASSIUM PHOSPHATE AND
REMARK 210 100 MM POTASSIUM CHLORIDE
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; ROESY; TOCSY AND DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY; UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XEASY, DYANA
REMARK 210 METHOD USED : SIMULATED ANNEALING COMBINED
REMARK 210 WITH TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 85
REMARK 210 CONFORMERS, SELECTION CRITERIA : CONSISTENCY WITH THE NMR
REMARK 210 STRUCTURAL DATA
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED FROM 2D 1H NMR DATA ACQUIRED
REMARK 210 FROM SAMPLES OF HITF
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 400
REMARK 400 COMPOUND
REMARK 400 THE PROTEIN CONTAINS A 21 RESIDUE SIGNAL SEQUENCE
REMARK 400 MAY HAVE A ROLE IN PROMOTING CELL MIGRATION.
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 GLU A 2 -45.63 -177.27
REMARK 500 1 TYR A 3 97.17 52.65
REMARK 500 1 VAL A 4 51.96 -166.06
REMARK 500 1 SER A 7 -156.24 -110.33
REMARK 500 1 ALA A 12 51.58 -116.75
REMARK 500 1 ALA A 15 -27.31 88.35
REMARK 500 1 ASP A 20 102.53 50.94
REMARK 500 1 PRO A 24 -77.17 -74.95
REMARK 500 1 PRO A 28 39.08 -75.02
REMARK 500 1 LYS A 29 -41.63 -177.12
REMARK 500 1 CYS A 36 -159.17 170.00
REMARK 500 1 ASP A 39 145.21 -179.50
REMARK 500 1 LEU A 52 134.40 -33.83
REMARK 500 1 GLN A 53 75.33 -63.96
REMARK 500 2 GLU A 2 -179.76 52.45
REMARK 500 2 VAL A 4 120.96 -175.78
REMARK 500 2 SER A 7 -174.23 172.04
REMARK 500 2 ALA A 8 -90.20 -40.62
REMARK 500 2 ASN A 9 -93.37 41.50
REMARK 500 2 CYS A 11 41.25 -104.38
REMARK 500 2 ALA A 12 42.10 -99.95
REMARK 500 2 ALA A 15 -24.60 160.19
REMARK 500 2 ASP A 20 115.97 58.75
REMARK 500 2 PRO A 24 -75.35 -74.99
REMARK 500 2 PRO A 28 39.54 -74.92
REMARK 500 2 LYS A 29 -45.45 -177.53
REMARK 500 2 CYS A 36 -159.23 169.84
REMARK 500 2 ASP A 39 142.21 178.95
REMARK 500 2 LEU A 52 133.95 -35.09
REMARK 500 2 GLN A 53 80.40 -61.55
REMARK 500 3 SER A 7 149.88 59.89
REMARK 500 3 ALA A 8 -73.09 67.31
REMARK 500 3 CYS A 11 43.13 -109.49
REMARK 500 3 ALA A 12 40.53 -100.81
REMARK 500 3 ALA A 15 -24.53 160.76
REMARK 500 3 ASP A 20 117.07 59.09
REMARK 500 3 PRO A 24 -71.76 -75.02
REMARK 500 3 PRO A 28 38.75 -74.99
REMARK 500 3 LYS A 29 -40.87 -177.07
REMARK 500 3 CYS A 36 -158.06 169.99
REMARK 500 3 ASP A 39 142.17 178.21
REMARK 500 3 LEU A 52 132.00 -37.12
REMARK 500 3 GLN A 53 72.30 -66.29
REMARK 500 3 GLU A 56 -67.77 67.93
REMARK 500 3 CYS A 57 -63.74 -147.66
REMARK 500 3 THR A 58 -46.30 -141.29
REMARK 500 4 TYR A 3 112.54 -170.59
REMARK 500 4 VAL A 4 102.09 179.29
REMARK 500 4 LEU A 6 148.24 -39.58
REMARK 500 4 ALA A 8 -72.93 166.96
REMARK 500
REMARK 500 THIS ENTRY HAS 1388 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 650
REMARK 650 HELIX
REMARK 650 DETERMINATION METHOD: SEQUENTIAL AND MEDIUM-RANGE NOE
REMARK 650 PATTERN, AND KABSCH AND SANDER ALGORITHM IN MOLMOL
REMARK 700
REMARK 700 SHEET
REMARK 700 DETERMINATION METHOD: PATTERN OF SEQUENTIAL AND LONG-RANGE
REMARK 700 NOES
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 5771 RELATED DB: BMRB
DBREF 1E9T A 1 59 UNP Q07654 ITF_HUMAN 22 80
SEQRES 1 A 59 GLU GLU TYR VAL GLY LEU SER ALA ASN GLN CYS ALA VAL
SEQRES 2 A 59 PRO ALA LYS ASP ARG VAL ASP CYS GLY TYR PRO HIS VAL
SEQRES 3 A 59 THR PRO LYS GLU CYS ASN ASN ARG GLY CYS CYS PHE ASP
SEQRES 4 A 59 SER ARG ILE PRO GLY VAL PRO TRP CYS PHE LYS PRO LEU
SEQRES 5 A 59 GLN GLU ALA GLU CYS THR PHE
HELIX 1 H2 LYS A 29 ARG A 34 1ALPHA HELIX 6
HELIX 2 H1 ASN A 9 CYS A 11 53-10 HELIX 3
SHEET 1 S1 1 CYS A 36 ASP A 39 0
SHEET 1 S2 1 TRP A 47 LYS A 50 0
SSBOND 1 CYS A 11 CYS A 37 1555 1555 1.99
SSBOND 2 CYS A 21 CYS A 36 1555 1555 1.94
SSBOND 3 CYS A 31 CYS A 48 1555 1555 1.84
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 0.001000 0.000000 0.000000 0.00000
SCALE2 0.000000 0.001000 0.000000 0.00000
SCALE3 0.000000 0.000000 0.001000 0.00000
MODEL 1
Complete list - g 9 2 Bytes