HEADER SIGNALING PROTEIN 02-NOV-06 2JMC
TITLE CHIMER BETWEEN SPC-SH3 AND P41
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SPECTRIN ALPHA CHAIN, BRAIN AND P41 PEPTIDE CHIMERA;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: SPECTRIN, NON-ERYTHROID ALPHA CHAIN, FODRIN ALPHA CHAIN;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS;
SOURCE 3 ORGANISM_COMMON: CHICKEN;
SOURCE 4 ORGANISM_TAXID: 9031;
SOURCE 5 GENE: SPTAN1, SPTA2;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PETM11
KEYWDS CHIMER, SPC-SH3, P41, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR N.A.J.VAN NULAND,A.M.CANDEL,J.C.MARTINEZ,F.CONEJERO-LARA,M.BRUIX
REVDAT 4 20-DEC-23 2JMC 1 REMARK
REVDAT 3 09-MAR-22 2JMC 1 REMARK SEQADV
REVDAT 2 24-FEB-09 2JMC 1 VERSN
REVDAT 1 24-APR-07 2JMC 0
JRNL AUTH A.M.CANDEL,F.CONEJERO-LARA,J.C.MARTINEZ,N.A.J.VAN NULAND,
JRNL AUTH 2 M.BRUIX
JRNL TITL THE HIGH-RESOLUTION NMR STRUCTURE OF A SINGLE-CHAIN CHIMERIC
JRNL TITL 2 PROTEIN MIMICKING A SH3-PEPTIDE COMPLEX
JRNL REF FEBS LETT. V. 581 687 2007
JRNL REFN ISSN 0014-5793
JRNL PMID 17275816
JRNL DOI 10.1016/J.FEBSLET.2007.01.032
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : SPARKY, CYANA
REMARK 3 AUTHORS : GODDARD (SPARKY), GUNTERT, MUMENTHALER AND
REMARK 3 WUTHRICH (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2JMC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-NOV-06.
REMARK 100 THE DEPOSITION ID IS D_1000100012.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303.150000
REMARK 210 PH : 3.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 1 MM [U-98% 13C; U-98% 15N]
REMARK 210 SPCP41, 20 MM GLYCINE, 90% H2O,
REMARK 210 10% D2O; 1 MM [U-98% 15N] SPCP41,
REMARK 210 20 MM GLYCINE, 90% H2O, 10% D2O;
REMARK 210 1 MM SPCP41, 20 MM GLYCINE, 90%
REMARK 210 H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D CBCA(CO)NH; 3D HNCACB; 3D
REMARK 210 HNCO; 3D HN(CO)CA; 3D 1H-15N
REMARK 210 NOESY; 3D 1H-15N TOCSY; 2D 1H-1H
REMARK 210 NOESY; 2D 1H-15N HSQC; 3D HCCH-
REMARK 210 TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; UNIFORM NMR SYSTEM
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY, CYANA, XWINNMR, TOPSPIN,
REMARK 210 VNMRJ, NMRPIPE, NMRVIEW
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
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 LEU A 18 71.47 -67.20
REMARK 500 1 LEU A 19 -177.08 -57.02
REMARK 500 1 ASN A 20 102.75 -43.34
REMARK 500 1 ASN A 32 -72.66 65.26
REMARK 500 1 ASP A 66 104.67 -36.39
REMARK 500 1 PRO A 69 80.02 -69.76
REMARK 500 2 PRO A 5 1.79 -69.74
REMARK 500 2 ARG A 6 102.96 -35.98
REMARK 500 2 LEU A 18 75.74 -60.35
REMARK 500 2 LEU A 19 -177.13 -63.30
REMARK 500 2 ASN A 32 -72.38 68.52
REMARK 500 2 ASP A 66 104.54 -36.50
REMARK 500 2 PRO A 69 83.11 -69.83
REMARK 500 3 MET A 3 -70.69 -115.10
REMARK 500 3 LEU A 18 70.54 -68.23
REMARK 500 3 LEU A 19 -177.16 -56.37
REMARK 500 3 ASN A 20 106.94 -43.32
REMARK 500 3 ASN A 32 -71.53 70.27
REMARK 500 3 THR A 50 -37.87 -139.83
REMARK 500 3 ASP A 66 104.59 -36.27
REMARK 500 3 PRO A 69 80.74 -69.82
REMARK 500 4 MET A 3 -71.17 -88.64
REMARK 500 4 LYS A 12 111.75 -39.45
REMARK 500 4 LEU A 18 71.09 -67.65
REMARK 500 4 LEU A 19 -177.04 -57.35
REMARK 500 4 ASN A 20 104.35 -43.15
REMARK 500 4 LYS A 24 -60.25 -91.77
REMARK 500 4 ASN A 32 -72.93 65.10
REMARK 500 4 ASP A 66 104.43 -36.28
REMARK 500 4 PRO A 69 80.04 -69.72
REMARK 500 5 MET A 3 -75.10 -111.30
REMARK 500 5 PRO A 5 2.93 -69.82
REMARK 500 5 ARG A 6 99.65 -44.12
REMARK 500 5 LYS A 12 113.89 -37.84
REMARK 500 5 LEU A 18 71.08 -68.03
REMARK 500 5 LEU A 19 -177.53 -57.37
REMARK 500 5 ASN A 20 105.84 -43.71
REMARK 500 5 ASN A 32 -70.03 70.97
REMARK 500 5 THR A 50 -35.15 -133.96
REMARK 500 5 ASP A 66 104.58 -36.36
REMARK 500 5 PRO A 69 87.10 -69.67
REMARK 500 6 MET A 3 145.88 -34.45
REMARK 500 6 PRO A 5 2.95 -69.75
REMARK 500 6 ARG A 6 105.82 -34.36
REMARK 500 6 LEU A 18 75.25 -61.33
REMARK 500 6 LEU A 19 -177.19 -60.60
REMARK 500 6 ASN A 20 107.01 -43.26
REMARK 500 6 ASN A 32 -67.77 72.06
REMARK 500 6 LYS A 44 142.57 -172.36
REMARK 500 6 ASP A 66 104.36 -36.34
REMARK 500
REMARK 500 THIS ENTRY HAS 171 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1TUC RELATED DB: PDB
REMARK 900 RELATED ID: 2JMA RELATED DB: PDB
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 THE AUTHOR STATES THAT THE CHIMERA IS BASED ON A CIRCULAR
REMARK 999 PERMUTANT OF ALPHA-SPECTRIN SH3, NAMED S19P20S FROM PDB
REMARK 999 ENTRY 1TUC. THE ORIGINAL N- AND C-TERMINUS OF
REMARK 999 ALPHA-SPECTRIN ARE CONNECTED AND NEW N- AND C-TERMINI ARE
REMARK 999 INTRODUCED. RESIDUES 5-47 CORRESPOND TO RESIDUES 20-62 IN
REMARK 999 PDB ENTRY 1TUC. RESIDUES 50-63 CORRESPOND TO RESIDUES 4-17
REMARK 999 IN PDB ENTRY 1TUC. S64 CORRESPONDS TO RESIDUE 19 FROM PDB
REMARK 999 ENTRY 1TUC. RESIDUES 68-77 CORRESPOND TO P41 PEPTIDE, SEE
REMARK 999 PDB ENTRY 2JMA.
DBREF 2JMC A 5 47 UNP P07751 SPTA2_CHICK 983 1025
DBREF 2JMC A 50 63 UNP P07751 SPTA2_CHICK 967 980
SEQADV 2JMC GLY A 1 UNP P07751 CLONING ARTIFACT
SEQADV 2JMC ALA A 2 UNP P07751 CLONING ARTIFACT
SEQADV 2JMC MET A 3 UNP P07751 CLONING ARTIFACT
SEQADV 2JMC GLY A 4 UNP P07751 CLONING ARTIFACT
SEQADV 2JMC SER A 48 UNP P07751 LINKER
SEQADV 2JMC GLY A 49 UNP P07751 LINKER
SEQADV 2JMC SER A 64 UNP P07751 SEE REMARK 999
SEQADV 2JMC GLY A 65 UNP P07751 LINKER
SEQADV 2JMC ASP A 66 UNP P07751 LINKER
SEQADV 2JMC ASN A 67 UNP P07751 LINKER
SEQADV 2JMC ALA A 68 UNP P07751 SEE REMARK 999
SEQADV 2JMC PRO A 69 UNP P07751 SEE REMARK 999
SEQADV 2JMC SER A 70 UNP P07751 SEE REMARK 999
SEQADV 2JMC TYR A 71 UNP P07751 SEE REMARK 999
SEQADV 2JMC SER A 72 UNP P07751 SEE REMARK 999
SEQADV 2JMC PRO A 73 UNP P07751 SEE REMARK 999
SEQADV 2JMC PRO A 74 UNP P07751 SEE REMARK 999
SEQADV 2JMC PRO A 75 UNP P07751 SEE REMARK 999
SEQADV 2JMC PRO A 76 UNP P07751 SEE REMARK 999
SEQADV 2JMC PRO A 77 UNP P07751 SEE REMARK 999
SEQRES 1 A 77 GLY ALA MET GLY PRO ARG GLU VAL THR MET LYS LYS GLY
SEQRES 2 A 77 ASP ILE LEU THR LEU LEU ASN SER THR ASN LYS ASP TRP
SEQRES 3 A 77 TRP LYS VAL GLU VAL ASN ASP ARG GLN GLY PHE VAL PRO
SEQRES 4 A 77 ALA ALA TYR VAL LYS LYS LEU ASP SER GLY THR GLY LYS
SEQRES 5 A 77 GLU LEU VAL LEU ALA LEU TYR ASP TYR GLN GLU SER GLY
SEQRES 6 A 77 ASP ASN ALA PRO SER TYR SER PRO PRO PRO PRO PRO
HELIX 1 1 PRO A 39 ALA A 41 5 3
SHEET 1 A 3 ILE A 15 THR A 17 0
SHEET 2 A 3 LEU A 54 ALA A 57 -1 O VAL A 55 N LEU A 16
SHEET 3 A 3 VAL A 43 LYS A 45 -1 N LYS A 44 O LEU A 56
SHEET 1 B 2 VAL A 29 VAL A 31 0
SHEET 2 B 2 ARG A 34 GLY A 36 -1 N ARG A 34 O VAL A 31
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
