HEADER CELL ADHESION 15-MAY-05 1X5K
TITLE THE SOLUTION STRUCTURE OF THE SIXTH FIBRONECTIN TYPE III DOMAIN OF
TITLE 2 HUMAN NEOGENIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NEOGENIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: FN3 DOMAIN;
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 GENE: NEO1;
SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: P041213-07;
SOURCE 8 OTHER_DETAILS: CELL-FREE PROTEIN SYNTHESIS
KEYWDS RGM BINDING, FIBRONECTIN TYPE III DOMAIN, STRUCTURAL GENOMICS,
KEYWDS 2 NPPSFA, NATIONAL PROJECT ON PROTEIN STRUCTURAL AND FUNCTIONAL
KEYWDS 3 ANALYSES, RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE, RSGI,
KEYWDS 4 CELL ADHESION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR N.TOCHIO,S.KOSHIBA,M.INOUE,T.KIGAWA,S.YOKOYAMA,RIKEN STRUCTURAL
AUTHOR 2 GENOMICS/PROTEOMICS INITIATIVE (RSGI)
REVDAT 3 02-MAR-22 1X5K 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1X5K 1 VERSN
REVDAT 1 15-NOV-05 1X5K 0
JRNL AUTH N.TOCHIO,S.KOSHIBA,M.INOUE,T.KIGAWA,S.YOKOYAMA
JRNL TITL THE SOLUTION STRUCTURE OF THE SIXTH FIBRONECTIN TYPE III
JRNL TITL 2 DOMAIN OF HUMAN NEOGENIN
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, CYANA 2.0.17
REMARK 3 AUTHORS : BRUKER (XWINNMR), GUNTERT, P. (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1X5K COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 18-MAY-05.
REMARK 100 THE DEPOSITION ID IS D_1000024406.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 120MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.3MM FN3 DOMAIN U-15N,13C; 20MM
REMARK 210 D-TRIS HCL; 100MM NACL; 1MM D-
REMARK 210 DTT; 0.02% NAN3; 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 20031121, NMRVIEW 5.0.4,
REMARK 210 KUJIRA 0.9295, CYANA 2.0.17
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION,STRUCTURES WITH
REMARK 210 THE LEAST RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 1 ALA A 9 46.12 -83.59
REMARK 500 1 VAL A 17 153.46 -47.29
REMARK 500 1 PRO A 18 93.56 -69.70
REMARK 500 1 THR A 19 30.69 -83.80
REMARK 500 1 ALA A 47 52.98 34.66
REMARK 500 1 ASN A 48 -34.30 -34.43
REMARK 500 1 THR A 52 -30.41 -130.65
REMARK 500 1 ILE A 66 -31.98 -34.92
REMARK 500 1 ASN A 77 43.20 39.03
REMARK 500 1 ASP A 89 47.44 39.21
REMARK 500 1 LYS A 102 -73.18 -68.06
REMARK 500 1 PRO A 116 -163.80 -69.74
REMARK 500 1 SER A 123 131.87 -173.32
REMARK 500 2 ALA A 9 47.92 -93.67
REMARK 500 2 THR A 12 134.66 -35.72
REMARK 500 2 PHE A 14 108.75 -174.85
REMARK 500 2 PRO A 18 94.82 -69.71
REMARK 500 2 GLU A 46 58.71 -97.30
REMARK 500 2 ASN A 48 -36.10 -34.24
REMARK 500 2 SER A 59 146.80 -171.94
REMARK 500 2 ASN A 77 54.70 34.70
REMARK 500 2 ALA A 110 144.43 -35.07
REMARK 500 2 PRO A 116 -163.72 -69.80
REMARK 500 2 PRO A 121 96.18 -69.74
REMARK 500 3 SER A 2 107.67 -167.55
REMARK 500 3 GLU A 15 -177.45 -55.31
REMARK 500 3 ASP A 24 54.01 39.80
REMARK 500 3 ASN A 48 -32.62 -34.67
REMARK 500 3 LYS A 102 -75.23 -65.29
REMARK 500 3 PRO A 116 -163.83 -69.81
REMARK 500 4 HIS A 10 130.73 -38.04
REMARK 500 4 THR A 12 95.10 -66.48
REMARK 500 4 VAL A 17 154.01 -45.86
REMARK 500 4 LYS A 30 152.23 -47.53
REMARK 500 4 ALA A 47 51.11 37.71
REMARK 500 4 THR A 60 32.30 -87.92
REMARK 500 4 ILE A 66 -26.09 -39.16
REMARK 500 4 ASP A 89 45.32 36.27
REMARK 500 4 LYS A 102 -75.35 -85.23
REMARK 500 4 ALA A 110 120.10 -37.92
REMARK 500 4 PRO A 116 -163.83 -69.74
REMARK 500 5 PRO A 18 96.89 -69.73
REMARK 500 5 PRO A 22 -166.82 -69.78
REMARK 500 5 ALA A 47 52.26 35.87
REMARK 500 5 ASN A 48 -31.22 -35.65
REMARK 500 5 ASN A 77 41.59 -83.71
REMARK 500 5 ASP A 89 40.52 39.75
REMARK 500 5 LYS A 102 -71.98 -73.43
REMARK 500 5 ALA A 110 108.97 -57.35
REMARK 500 5 PRO A 116 -163.82 -69.78
REMARK 500
REMARK 500 THIS ENTRY HAS 193 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: HSO002001179.6 RELATED DB: TARGETDB
DBREF 1X5K A 8 118 UNP Q92859 NEO1_HUMAN 944 1054
SEQADV 1X5K GLY A 1 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K SER A 2 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K SER A 3 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K GLY A 4 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K SER A 5 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K SER A 6 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K GLY A 7 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K SER A 119 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K GLY A 120 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K PRO A 121 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K SER A 122 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K SER A 123 UNP Q92859 CLONING ARTIFACT
SEQADV 1X5K GLY A 124 UNP Q92859 CLONING ARTIFACT
SEQRES 1 A 124 GLY SER SER GLY SER SER GLY THR ALA HIS GLY THR THR
SEQRES 2 A 124 PHE GLU LEU VAL PRO THR SER PRO PRO LYS ASP VAL THR
SEQRES 3 A 124 VAL VAL SER LYS GLU GLY LYS PRO LYS THR ILE ILE VAL
SEQRES 4 A 124 ASN TRP GLN PRO PRO SER GLU ALA ASN GLY LYS ILE THR
SEQRES 5 A 124 GLY TYR ILE ILE TYR TYR SER THR ASP VAL ASN ALA GLU
SEQRES 6 A 124 ILE HIS ASP TRP VAL ILE GLU PRO VAL VAL GLY ASN ARG
SEQRES 7 A 124 LEU THR HIS GLN ILE GLN GLU LEU THR LEU ASP THR PRO
SEQRES 8 A 124 TYR TYR PHE LYS ILE GLN ALA ARG ASN SER LYS GLY MET
SEQRES 9 A 124 GLY PRO MET SER GLU ALA VAL GLN PHE ARG THR PRO LYS
SEQRES 10 A 124 ALA SER GLY PRO SER SER GLY
SHEET 1 A 3 LYS A 23 SER A 29 0
SHEET 2 A 3 ILE A 37 GLN A 42 -1 O GLN A 42 N LYS A 23
SHEET 3 A 3 THR A 80 ILE A 83 -1 O HIS A 81 N VAL A 39
SHEET 1 B 4 VAL A 70 VAL A 74 0
SHEET 2 B 4 GLY A 53 SER A 59 -1 N TYR A 54 O VAL A 74
SHEET 3 B 4 PRO A 91 ARG A 99 -1 O LYS A 95 N TYR A 57
SHEET 4 B 4 VAL A 111 ARG A 114 -1 O VAL A 111 N PHE A 94
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
(ATOM LINES ARE NOT SHOWN.)
END