HEADER SIGNALING PROTEIN 05-OCT-07 2JW4
TITLE NMR SOLUTION STRUCTURE OF THE N-TERMINAL SH3 DOMAIN OF HUMAN NCKALPHA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CYTOPLASMIC PROTEIN NCK1;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: SH3 1 DOMAIN, SEQUENCE DATABASE RESIDUES 1-63;
COMPND 5 SYNONYM: NCK ADAPTOR PROTEIN 1, SH2/SH3 ADAPTOR PROTEIN NCK-ALPHA;
COMPND 6 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: NCK1, NCK;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PGEX4T
KEYWDS SH3 DOMAIN, CYTOPLASM, PHOSPHORYLATION, SH2 DOMAIN, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR C.M.SANTIVERI,A.BORROTO,L.SIMON,M.RICO,A.R.ORTIZ,B.ALARCON,M.JIMENEZ
REVDAT 3 16-MAR-22 2JW4 1 REMARK SEQADV
REVDAT 2 27-JAN-09 2JW4 1 JRNL VERSN
REVDAT 1 26-AUG-08 2JW4 0
JRNL AUTH C.M.SANTIVERI,A.BORROTO,L.SIMON,M.RICO,B.ALARCON,M.A.JIMENEZ
JRNL TITL INTERACTION BETWEEN THE N-TERMINAL SH3 DOMAIN OF NCKALPHA
JRNL TITL 2 AND CD3EPSILON-DERIVED PEPTIDES: NON-CANONICAL AND CANONICAL
JRNL TITL 3 RECOGNITION MOTIFS
JRNL REF BIOCHEM.BIOPHYS.ACTA V.1794 110 2009
JRNL REF 2 PROTEINS & PROTEOMICS
JRNL REFN ISSN 1570-9639
JRNL PMID 18955169
JRNL DOI 10.1016/J.BBAPAP.2008.09.016
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CYANA, CYANA
REMARK 3 AUTHORS : GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),
REMARK 3 GUNTERT, MUMENTHALER AND WUTHRICH (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2JW4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-OCT-07.
REMARK 100 THE DEPOSITION ID IS D_1000100364.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.7
REMARK 210 IONIC STRENGTH : 0.05
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM NCKALPHA-SH3.1, 50 MM
REMARK 210 SODIUM PHOSPHATE, 90 % H2O, 10 %
REMARK 210 [U-100% 2H] D2O, 0.1 MM DSS, 90%
REMARK 210 H2O/10% D2O; 1 MM NCKALPHA-SH3.1,
REMARK 210 , 50 MM SODIUM PHOSPHATE, 100 %
REMARK 210 [U-100% 2H] D2O, 0.1 MM DSS, 100%
REMARK 210 D2O; 1 MM [U-100% 15N] NCKALPHA-
REMARK 210 SH3.1, 50 MM SODIUM PHOSPHATE,
REMARK 210 90 % H2O, 10 % [U-100% 2H] D2O,
REMARK 210 0.1 MM DSS, 90% H2O/10% D2O; 1.2
REMARK 210 MM [U-100% 13C; U-100% 15N]
REMARK 210 NCKALPHA-SH3.1, 50 MM SODIUM
REMARK 210 PHOSPHATE, 90 % H2O, 10 % [U-100%
REMARK 210 2H] D2O, 0.1 MM DSS, 90% H2O/10%
REMARK 210 D2O; 1.2 MM [U-100% 13C; U-100%
REMARK 210 15N] NCKALPHA-SH3.1, 50 MM
REMARK 210 SODIUM PHOSPHATE, 100 % [U-100%
REMARK 210 2H] D2O, 0.1 MM DSS, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H COSY; 2D 1H-1H TOCSY;
REMARK 210 2D 1H-1H NOESY; 2D 1H-15N HSQC;
REMARK 210 3D 1H-15N NOESY; 3D HNCO; 3D
REMARK 210 HNCA; 3D CBCA(CO)NH; 3D CBCANH;
REMARK 210 3D HBHA(CO)NH; 3D HACANH; 2D 1H-
REMARK 210 13C HSQC; 3D 1H-13C NOESY; 3D
REMARK 210 HCCH-TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : TOPSPIN, XWINNMR, MOLMOL,
REMARK 210 PROCHECKNMR, SPARKY, PROMOTIF
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
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: 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 SER A 2 83.87 -156.87
REMARK 500 1 MET A 4 148.21 67.79
REMARK 500 1 GLU A 7 38.45 -140.30
REMARK 500 1 ALA A 18 90.97 -42.69
REMARK 500 1 ASN A 29 35.50 79.42
REMARK 500 1 LEU A 35 -60.17 -103.14
REMARK 500 1 ASN A 49 -3.28 73.96
REMARK 500 1 SER A 56 35.54 -89.94
REMARK 500 1 LYS A 62 -166.83 -109.40
REMARK 500 1 ALA A 65 -157.04 -114.25
REMARK 500 1 SER A 71 83.04 35.47
REMARK 500 2 ALA A 5 176.78 -57.79
REMARK 500 2 GLU A 6 106.16 57.29
REMARK 500 2 ALA A 18 88.68 -47.17
REMARK 500 2 ASN A 29 40.45 74.68
REMARK 500 2 ASN A 49 -4.55 74.59
REMARK 500 2 SER A 64 85.40 -58.90
REMARK 500 2 ARG A 66 128.47 60.92
REMARK 500 2 ASN A 70 117.87 -178.70
REMARK 500 2 SER A 71 120.72 59.85
REMARK 500 3 SER A 2 50.97 39.57
REMARK 500 3 ALA A 5 177.37 -56.94
REMARK 500 3 ALA A 18 91.00 -42.35
REMARK 500 3 ASN A 29 41.74 75.12
REMARK 500 3 ASN A 49 -3.86 74.29
REMARK 500 3 ASN A 63 38.15 -171.45
REMARK 500 3 ARG A 66 120.19 64.06
REMARK 500 3 ALA A 68 35.55 -83.66
REMARK 500 4 MET A 4 136.68 67.75
REMARK 500 4 GLU A 6 161.33 64.20
REMARK 500 4 ALA A 18 89.68 -47.53
REMARK 500 4 ASN A 29 41.44 77.32
REMARK 500 4 LEU A 35 -61.28 -103.98
REMARK 500 4 ASN A 49 -2.13 74.03
REMARK 500 4 ASN A 63 45.79 -89.61
REMARK 500 4 SER A 64 48.08 -88.31
REMARK 500 4 ASN A 70 166.23 67.24
REMARK 500 4 SER A 71 91.24 51.91
REMARK 500 5 MET A 4 -44.12 -168.76
REMARK 500 5 GLU A 6 136.59 65.28
REMARK 500 5 ALA A 18 92.41 -38.89
REMARK 500 5 ASN A 29 37.52 74.28
REMARK 500 5 ASN A 49 -2.64 73.78
REMARK 500 5 SER A 56 35.71 -86.45
REMARK 500 5 ASN A 63 69.50 38.60
REMARK 500 5 ARG A 66 100.52 53.04
REMARK 500 5 ALA A 68 36.13 -89.77
REMARK 500 5 ALA A 69 92.00 -55.64
REMARK 500 5 ASN A 70 -47.30 -152.81
REMARK 500 5 SER A 71 88.21 34.72
REMARK 500
REMARK 500 THIS ENTRY HAS 164 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 15510 RELATED DB: BMRB
DBREF 2JW4 A 4 66 UNP P16333 NCK1_HUMAN 1 63
SEQADV 2JW4 GLY A 1 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 SER A 2 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 THR A 3 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 ALA A 67 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 ALA A 68 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 ALA A 69 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 ASN A 70 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 SER A 71 UNP P16333 EXPRESSION TAG
SEQADV 2JW4 SER A 72 UNP P16333 EXPRESSION TAG
SEQRES 1 A 72 GLY SER THR MET ALA GLU GLU VAL VAL VAL VAL ALA LYS
SEQRES 2 A 72 PHE ASP TYR VAL ALA GLN GLN GLU GLN GLU LEU ASP ILE
SEQRES 3 A 72 LYS LYS ASN GLU ARG LEU TRP LEU LEU ASP ASP SER LYS
SEQRES 4 A 72 SER TRP TRP ARG VAL ARG ASN SER MET ASN LYS THR GLY
SEQRES 5 A 72 PHE VAL PRO SER ASN TYR VAL GLU ARG LYS ASN SER ALA
SEQRES 6 A 72 ARG ALA ALA ALA ASN SER SER
SHEET 1 A 5 THR A 51 VAL A 54 0
SHEET 2 A 5 TRP A 42 ARG A 45 -1 N VAL A 44 O GLY A 52
SHEET 3 A 5 ARG A 31 ASP A 36 -1 N ASP A 36 O ARG A 43
SHEET 4 A 5 VAL A 8 VAL A 11 -1 N VAL A 10 O LEU A 32
SHEET 5 A 5 GLU A 60 ARG A 61 -1 O GLU A 60 N VAL 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
(ATOM LINES ARE NOT SHOWN.)
END