HEADER SIGNALING PROTEIN 02-SEP-11 2LJ1
TITLE THE THIRD SH3 DOMAIN OF R85FL WITH ATAXIN-7 PRR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SORBIN AND SH3 DOMAIN-CONTAINING PROTEIN 1;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: THIRD SH3 DOMAIN;
COMPND 5 SYNONYM: PONSIN, SH3 DOMAIN PROTEIN 5, SH3P12, C-CBL-ASSOCIATED
COMPND 6 PROTEIN, CAP;
COMPND 7 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: SORBS1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET-22B
KEYWDS SH3, R85FL, CAP, PONSIN, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR Y.JIANG,H.HU
REVDAT 2 14-JUN-23 2LJ1 1 REMARK
REVDAT 1 05-SEP-12 2LJ1 0
JRNL AUTH Y.JIANG,C.ZHOU,Z.ZHOU,H.HU
JRNL TITL STRUCTURE BASIS FOR THE RECOGNITION OF ATAXIN-7 PRR WITH
JRNL TITL 2 R85FL SH3 DOMAIN
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : ARIA, ARIA
REMARK 3 AUTHORS : LINGE, O'DONOGHUE AND NILGES (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2LJ1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 21-SEP-11.
REMARK 100 THE DEPOSITION ID IS D_1000102441.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 0.12
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM [U-99% 13C; U-99% 15N]
REMARK 210 SODIUM PHOSPHATE-1, 90% H2O/10%
REMARK 210 D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 3D CBCA(CO)NH;
REMARK 210 3D C(CO)NH; 3D HNCO; 3D HNCACB;
REMARK 210 3D H(CCO)NH; 3D HCCH-TOCSY; 3D
REMARK 210 HNHA; 3D 1H-15N NOESY; 3D 1H-13C
REMARK 210 NOESY
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 : NULL
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
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 GLN A 4 115.13 64.52
REMARK 500 1 ARG A 48 -88.37 -72.89
REMARK 500 3 GLN A 4 94.42 53.69
REMARK 500 3 LEU A 6 -149.96 -83.10
REMARK 500 3 ASP A 39 93.66 -165.90
REMARK 500 3 ARG A 48 -79.88 -84.29
REMARK 500 5 GLN A 4 100.98 65.65
REMARK 500 5 LEU A 6 -165.15 -76.84
REMARK 500 5 ASP A 39 78.99 -173.37
REMARK 500 6 GLN A 4 88.64 59.84
REMARK 500 6 ASP A 5 -148.63 60.13
REMARK 500 6 LEU A 6 -166.91 -71.58
REMARK 500 6 ARG A 48 -67.92 -103.50
REMARK 500 7 LEU A 6 -162.10 -107.25
REMARK 500 7 ARG A 48 -65.48 -93.61
REMARK 500 8 THR A 2 37.22 -90.38
REMARK 500 8 SER A 3 -179.41 64.72
REMARK 500 8 ASP A 5 -160.52 44.87
REMARK 500 8 LEU A 6 -151.60 -103.59
REMARK 500 8 ARG A 48 -81.15 -84.53
REMARK 500 8 ASN A 58 40.60 -91.67
REMARK 500 9 SER A 3 -141.16 60.17
REMARK 500 10 THR A 2 -91.12 50.45
REMARK 500 10 ASP A 39 81.36 -160.56
REMARK 500 10 ARG A 48 -70.14 -85.35
REMARK 500 11 ASP A 5 -151.84 -123.80
REMARK 500 11 LEU A 6 -179.41 -61.07
REMARK 500 11 ARG A 48 -83.62 -78.05
REMARK 500 12 THR A 2 -57.86 72.49
REMARK 500 13 THR A 2 48.17 39.17
REMARK 500 13 LEU A 6 -154.15 -85.74
REMARK 500 13 ARG A 48 -81.98 -77.89
REMARK 500 14 GLN A 4 130.89 72.48
REMARK 500 14 ARG A 48 -67.80 -100.70
REMARK 500 15 ASP A 39 79.78 -163.09
REMARK 500 15 THR A 49 20.34 -152.33
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 17913 RELATED DB: BMRB
REMARK 900 RELATED ID: 2LJ0 RELATED DB: PDB
DBREF 2LJ1 A 1 64 UNP Q9BX66 SRBS1_HUMAN 1228 1291
SEQRES 1 A 64 GLN THR SER GLN ASP LEU PHE SER TYR GLN ALA LEU TYR
SEQRES 2 A 64 SER TYR ILE PRO GLN ASN ASP ASP GLU LEU GLU LEU ARG
SEQRES 3 A 64 ASP GLY ASP ILE VAL ASP VAL MET GLU LYS CYS ASP ASP
SEQRES 4 A 64 GLY TRP PHE VAL GLY THR SER ARG ARG THR LYS GLN PHE
SEQRES 5 A 64 GLY THR PHE PRO GLY ASN TYR VAL LYS PRO LEU TYR
SHEET 1 A 5 PHE A 52 PRO A 56 0
SHEET 2 A 5 TRP A 41 SER A 46 -1 N GLY A 44 O GLY A 53
SHEET 3 A 5 ILE A 30 LYS A 36 -1 N GLU A 35 O VAL A 43
SHEET 4 A 5 SER A 8 ALA A 11 -1 N TYR A 9 O VAL A 31
SHEET 5 A 5 VAL A 60 PRO A 62 -1 O LYS A 61 N GLN A 10
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