HEADER APOPTOSIS 03-JUN-19 6P6C
TITLE CS-ROSETTA MODEL OF PEA-15 DEATH EFFECTOR DOMAIN IN THE COMPLEX WITH
TITLE 2 ERK2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ASTROCYTIC PHOSPHOPROTEIN PEA-15;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: 15 KDA PHOSPHOPROTEIN ENRICHED IN ASTROCYTES,PHOSPHOPROTEIN
COMPND 5 ENRICHED IN DIABETES,PED;
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: PEA15;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)
KEYWDS PROTEIN-PROTEIN INTERACTION, MAP KINASE, APOPTOSIS
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR Y.WEI,S.CRESPO FLORES,A.CABEZAS,S.HASSAN
REVDAT 3 14-JUN-23 6P6C 1 REMARK
REVDAT 2 11-DEC-19 6P6C 1 REMARK
REVDAT 1 24-JUL-19 6P6C 0
JRNL AUTH S.L.CRESPO-FLORES,A.CABEZAS,S.HASSAN,Y.WEI
JRNL TITL PEA-15 C-TERMINAL TAIL ALLOSTERICALLY MODULATES
JRNL TITL 2 DEATH-EFFECTOR DOMAIN CONFORMATION AND FACILITATES
JRNL TITL 3 PROTEIN-PROTEIN INTERACTIONS.
JRNL REF INT J MOL SCI V. 20 2019
JRNL REFN ESSN 1422-0067
JRNL PMID 31284641
JRNL DOI 10.3390/IJMS20133335
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CS-ROSETTA
REMARK 3 AUTHORS : SHEN, VERNON, BAKER AND BAX
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 6P6C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-JUN-19.
REMARK 100 THE DEPOSITION ID IS D_1000241975.
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 : 150
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 10 MM SODIUM PHOSPHATE, 150 MM
REMARK 210 SODIUM CHLORIDE, 0.1 MM DTT, 50
REMARK 210 UM SODIUM AZIDE, 90% H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 3D CBCA(CO)NH;
REMARK 210 3D HNCACB
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, NMRVIEW, CS-ROSETTA
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 3000
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 MODELS 1-10
REMARK 465 RES C SSSEQI
REMARK 465 GLU A 91
REMARK 465 GLU A 92
REMARK 465 ASP A 93
REMARK 465 GLU A 94
REMARK 465 LEU A 95
REMARK 465 ASP A 96
REMARK 465 THR A 97
REMARK 465 LYS A 98
REMARK 465 LEU A 99
REMARK 465 THR A 100
REMARK 465 ARG A 101
REMARK 465 ILE A 102
REMARK 465 PRO A 103
REMARK 465 SER A 104
REMARK 465 ALA A 105
REMARK 465 LYS A 106
REMARK 465 LYS A 107
REMARK 465 TYR A 108
REMARK 465 LYS A 109
REMARK 465 ASP A 110
REMARK 465 ILE A 111
REMARK 465 ILE A 112
REMARK 465 ARG A 113
REMARK 465 GLN A 114
REMARK 465 PRO A 115
REMARK 465 SER A 116
REMARK 465 GLU A 117
REMARK 465 GLU A 118
REMARK 465 GLU A 119
REMARK 465 ILE A 120
REMARK 465 ILE A 121
REMARK 465 LYS A 122
REMARK 465 LEU A 123
REMARK 465 ALA A 124
REMARK 465 PRO A 125
REMARK 465 PRO A 126
REMARK 465 PRO A 127
REMARK 465 LYS A 128
REMARK 465 LYS A 129
REMARK 465 ALA A 130
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 2 ILE A 39 109.84 -59.98
REMARK 500 3 ALA A 44 -71.09 -61.27
REMARK 500 8 ARG A 71 72.46 62.48
REMARK 500 10 LEU A 55 94.69 -68.40
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 30614 RELATED DB: BMRB
REMARK 900 CS-ROSETTA MODEL OF PEA-15 DEATH EFFECTOR DOMAIN IN THE COMPLEX
REMARK 900 WITH ERK2
DBREF 6P6C A 1 130 UNP Q15121 PEA15_HUMAN 1 130
SEQRES 1 A 130 MET ALA GLU TYR GLY THR LEU LEU GLN ASP LEU THR ASN
SEQRES 2 A 130 ASN ILE THR LEU GLU ASP LEU GLU GLN LEU LYS SER ALA
SEQRES 3 A 130 CYS LYS GLU ASP ILE PRO SER GLU LYS SER GLU GLU ILE
SEQRES 4 A 130 THR THR GLY SER ALA TRP PHE SER PHE LEU GLU SER HIS
SEQRES 5 A 130 ASN LYS LEU ASP LYS ASP ASN LEU SER TYR ILE GLU HIS
SEQRES 6 A 130 ILE PHE GLU ILE SER ARG ARG PRO ASP LEU LEU THR MET
SEQRES 7 A 130 VAL VAL ASP TYR ARG THR ARG VAL LEU LYS ILE SER GLU
SEQRES 8 A 130 GLU ASP GLU LEU ASP THR LYS LEU THR ARG ILE PRO SER
SEQRES 9 A 130 ALA LYS LYS TYR LYS ASP ILE ILE ARG GLN PRO SER GLU
SEQRES 10 A 130 GLU GLU ILE ILE LYS LEU ALA PRO PRO PRO LYS LYS ALA
HELIX 1 AA1 MET A 1 ASN A 13 1 13
HELIX 2 AA2 THR A 16 GLU A 29 1 14
HELIX 3 AA3 PRO A 32 GLU A 37 1 6
HELIX 4 AA4 THR A 41 HIS A 52 1 12
HELIX 5 AA5 ASP A 56 SER A 70 1 15
HELIX 6 AA6 ARG A 72 SER A 90 1 19
CISPEP 1 LYS A 57 ASP A 58 7 6.16
CISPEP 2 LYS A 57 ASP A 58 10 5.80
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
