Header list of 2da9.pdb file
Complete list - r 9 2 Bytes
HEADER APOPTOSIS 13-DEC-05 2DA9
TITLE SOLUTION STRUCTURE OF THE THIRD SH3 DOMAIN OF SH3-DOMAIN KINASE
TITLE 2 BINDING PROTEIN 1 (REGULATOR OF UBIQUITOUS KINASE, RUK)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SH3-DOMAIN KINASE BINDING PROTEIN 1;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: THE THIRD SH3 DOMAIN;
COMPND 5 SYNONYM: REGULATOR OF UBIQUITOUS KINASE, RUK;
COMPND 6 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 GENE: SH3KBP1;
SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: P050425-21;
SOURCE 8 OTHER_DETAILS: CELL-FREE PROTEIN SYNTHESIS
KEYWDS SH3 DOMAIN, STRUCTURAL GENOMICS, NPPSFA, NATIONAL PROJECT ON PROTEIN
KEYWDS 2 STRUCTURAL AND FUNCTIONAL ANALYSES, RIKEN STRUCTURAL
KEYWDS 3 GENOMICS/PROTEOMICS INITIATIVE, RSGI, APOPTOSIS
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR S.OHNISHI,T.KIGAWA,K.SAITO,S.KOSHIBA,M.INOUE,S.YOKOYAMA,RIKEN
AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI)
REVDAT 3 09-MAR-22 2DA9 1 REMARK SEQADV
REVDAT 2 24-FEB-09 2DA9 1 VERSN
REVDAT 1 13-JUN-06 2DA9 0
JRNL AUTH S.OHNISHI,T.KIGAWA,K.SAITO,S.KOSHIBA,M.INOUE,S.YOKOYAMA
JRNL TITL SOLUTION STRUCTURE OF THE THIRD SH3 DOMAIN OF SH3-DOMAIN
JRNL TITL 2 KINASE BINDING PROTEIN 1 (REGULATOR OF UBIQUITOUS KINASE,
JRNL TITL 3 RUK)
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 3.5, CYANA 2.0.17
REMARK 3 AUTHORS : BRUKER (XWINNMR), GUNTERT, P. (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2DA9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 19-DEC-05.
REMARK 100 THE DEPOSITION ID IS D_1000025179.
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 : 1.0MM PROTEIN U-15N, 13C; 20MM D
REMARK 210 -TRIS-HCL (PH7.0); 100MM NACL;
REMARK 210 1MM D-DTT; 0.02% NAN3; 90% H2O,
REMARK 210 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
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 20030801, NMRVIEW 5.0.4,
REMARK 210 KUJIRA 0.932, CYANA 2.0.17
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS,
REMARK 210 RESTRAINED MOLECULAR 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 LOWEST ENERGY, STRUCTURES
REMARK 210 WITH THE LEAST RESTRAINT
REMARK 210 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 ILE A 40 -31.06 -32.73
REMARK 500 2 LEU A 34 106.80 -58.50
REMARK 500 2 ILE A 40 -30.36 -32.67
REMARK 500 3 LEU A 34 105.57 -58.32
REMARK 500 3 ILE A 40 -31.67 -32.05
REMARK 500 3 PRO A 67 -175.17 -69.75
REMARK 500 4 ALA A 18 106.35 -54.39
REMARK 500 4 ILE A 40 -30.41 -33.08
REMARK 500 5 ILE A 40 -31.49 -32.73
REMARK 500 6 ALA A 18 108.55 -52.24
REMARK 500 6 ILE A 40 -31.88 -32.38
REMARK 500 6 PRO A 67 0.90 -69.75
REMARK 500 7 LEU A 34 107.99 -58.45
REMARK 500 7 ILE A 40 -31.01 -32.46
REMARK 500 8 LEU A 34 109.42 -59.34
REMARK 500 8 ILE A 40 -30.51 -32.91
REMARK 500 9 ILE A 40 -29.62 -33.17
REMARK 500 10 ALA A 18 102.16 -56.40
REMARK 500 10 ILE A 40 -31.32 -32.59
REMARK 500 11 ALA A 18 102.99 -54.54
REMARK 500 11 LEU A 34 106.40 -59.22
REMARK 500 11 ILE A 40 -32.00 -32.30
REMARK 500 12 ILE A 40 -30.94 -32.55
REMARK 500 13 ALA A 18 104.90 -52.16
REMARK 500 13 GLU A 23 176.33 -52.83
REMARK 500 13 ILE A 40 -30.90 -32.56
REMARK 500 14 ILE A 40 -30.67 -32.97
REMARK 500 14 PRO A 67 96.34 -69.75
REMARK 500 15 ILE A 40 -32.40 -32.03
REMARK 500 16 LEU A 34 107.49 -58.49
REMARK 500 16 ILE A 40 -30.51 -32.52
REMARK 500 16 PRO A 67 1.92 -69.81
REMARK 500 17 LEU A 34 104.35 -57.61
REMARK 500 17 ILE A 40 -29.76 -33.28
REMARK 500 17 PRO A 67 94.70 -69.73
REMARK 500 18 ILE A 40 -28.80 -34.29
REMARK 500 18 PRO A 67 2.50 -69.76
REMARK 500 19 GLU A 28 109.83 -57.77
REMARK 500 19 ILE A 40 -30.08 -33.05
REMARK 500 20 ASP A 21 -37.53 -39.65
REMARK 500 20 ILE A 40 -33.39 -32.07
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: MMT008000340.1 RELATED DB: TARGETDB
DBREF 2DA9 A 8 64 UNP Q8R550 SH3K1_MOUSE 314 370
SEQADV 2DA9 GLY A 1 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 SER A 2 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 SER A 3 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 GLY A 4 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 SER A 5 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 SER A 6 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 GLY A 7 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 SER A 65 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 GLY A 66 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 PRO A 67 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 SER A 68 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 SER A 69 UNP Q8R550 CLONING ARTIFACT
SEQADV 2DA9 GLY A 70 UNP Q8R550 CLONING ARTIFACT
SEQRES 1 A 70 GLY SER SER GLY SER SER GLY ASP TYR CYS LYS VAL ILE
SEQRES 2 A 70 PHE PRO TYR GLU ALA GLN ASN ASP ASP GLU LEU THR ILE
SEQRES 3 A 70 LYS GLU GLY ASP ILE VAL THR LEU ILE ASN LYS ASP CYS
SEQRES 4 A 70 ILE ASP VAL GLY TRP TRP GLU GLY GLU LEU ASN GLY ARG
SEQRES 5 A 70 ARG GLY VAL PHE PRO ASP ASN PHE VAL LYS LEU LEU SER
SEQRES 6 A 70 GLY PRO SER SER GLY
SHEET 1 A 5 ARG A 53 PRO A 57 0
SHEET 2 A 5 TRP A 44 GLU A 48 -1 N TRP A 45 O PHE A 56
SHEET 3 A 5 ASP A 30 ASN A 36 -1 N THR A 33 O GLU A 48
SHEET 4 A 5 ASP A 8 VAL A 12 -1 N ASP A 8 O LEU A 34
SHEET 5 A 5 VAL A 61 LEU A 63 -1 O LYS A 62 N LYS A 11
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 - r 9 2 Bytes