HEADER NEUROPEPTIDE 24-JAN-12 2LOH
TITLE DIMERIC STRUCTURE OF TRANSMEMBRANE DOMAIN OF AMYLOID PRECURSOR PROTEIN
TITLE 2 IN MICELLAR ENVIRONMENT
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: P3(42);
COMPND 3 CHAIN: A, B;
COMPND 4 FRAGMENT: UNP RESIDUES 686-726;
COMPND 5 SYNONYM: AMYLOID BETA A4 PROTEIN;
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: APP, A4, AD1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PGEMEX-1
KEYWDS NEUROPEPTIDE
EXPDTA SOLUTION NMR
NUMMDL 12
AUTHOR K.NADEZHDIN,E.BOCHAROV,O.BOCHAROVA,A.ARSENIEV
REVDAT 3 14-JUN-23 2LOH 1 REMARK SEQADV
REVDAT 2 11-JUL-12 2LOH 1 JRNL
REVDAT 1 23-MAY-12 2LOH 0
JRNL AUTH K.D.NADEZHDIN,O.V.BOCHAROVA,E.V.BOCHAROV,A.S.ARSENIEV
JRNL TITL DIMERIC STRUCTURE OF TRANSMEMBRANE DOMAIN OF AMYLOID
JRNL TITL 2 PRECURSOR PROTEIN IN MICELLAR ENVIRONMENT.
JRNL REF FEBS LETT. V. 586 1687 2012
JRNL REFN ISSN 0014-5793
JRNL PMID 22584060
JRNL DOI 10.1016/J.FEBSLET.2012.04.062
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CARA 1.8.4, CYANA
REMARK 3 AUTHORS : KELLER,BETTENDORFF,DAMBERGER (CARA), PETER
REMARK 3 GUENTERT (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2LOH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-JAN-12.
REMARK 100 THE DEPOSITION ID IS D_1000102635.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 318
REMARK 210 PH : 6.2
REMARK 210 IONIC STRENGTH : 20
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.9 MM [U-100% 15N] APPJMTM, 36
REMARK 210 MM DPC, 95% H2O/5% D2O; 0.75 MM
REMARK 210 [U-100% 13C; U-100% 15N] APPJMTM,
REMARK 210 0.75 MM APPJMTM, 60 MM [U-98%
REMARK 210 2H] DPC, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 3D 1H-15N NOESY;
REMARK 210 3D HNCO; 3D HN(CO)CA; 3D 1H-13C
REMARK 210 NOESY ALIPHATIC; 3D HNCA; 3D
REMARK 210 HCCH-TOCSY; 3D 15N,13C-F1-
REMARK 210 FILTERED/F3-EDITED NOESY; 2D 1H-
REMARK 210 13C HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE III
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CARA 1.8.4, TOPSPIN, CYANA 3.0,
REMARK 210 MOLMOL, TALOS
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 12
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 SER A 2 -74.33 -139.61
REMARK 500 1 VAL A 12 -66.09 -99.58
REMARK 500 1 SER B 2 -74.13 -139.59
REMARK 500 1 VAL B 12 -70.39 -96.73
REMARK 500 2 VAL A 12 -65.10 -93.56
REMARK 500 2 VAL B 12 -65.14 -93.10
REMARK 500 4 SER A 2 -44.09 -151.10
REMARK 500 4 LYS A 42 135.63 -173.32
REMARK 500 4 SER B 2 -44.21 -151.10
REMARK 500 4 LYS B 42 135.49 -173.19
REMARK 500 5 ASN A 15 105.93 63.51
REMARK 500 5 ASN B 15 104.30 63.52
REMARK 500 8 VAL B 12 -71.63 -67.93
REMARK 500 9 LYS A 42 146.60 174.21
REMARK 500 9 LYS B 42 146.81 68.99
REMARK 500 10 SER A 2 72.12 52.21
REMARK 500 10 LYS A 42 -169.64 -174.59
REMARK 500 10 SER B 2 72.20 52.17
REMARK 500 10 MET B 39 -75.31 -83.62
REMARK 500 10 LEU B 40 -66.89 -175.82
REMARK 500 10 LYS B 42 -169.85 -179.34
REMARK 500 11 LYS A 42 68.99 -103.40
REMARK 500 11 PHE B 7 28.57 49.29
REMARK 500 11 LYS B 42 69.11 -103.45
REMARK 500 12 VAL A 12 -69.17 -100.38
REMARK 500 12 ASN A 15 179.01 58.70
REMARK 500 12 LYS A 42 84.40 59.68
REMARK 500 12 PHE B 7 28.66 49.44
REMARK 500 12 VAL B 12 -69.46 -100.39
REMARK 500 12 ASN B 15 179.02 58.83
REMARK 500 12 LYS B 42 84.34 59.56
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2LLM RELATED DB: PDB
REMARK 900 RELATED ID: 18080 RELATED DB: BMRB
DBREF 2LOH A 3 43 UNP P05067 A4_HUMAN 686 726
DBREF 2LOH B 3 43 UNP P05067 A4_HUMAN 686 726
SEQADV 2LOH GLY A 1 UNP P05067 EXPRESSION TAG
SEQADV 2LOH SER A 2 UNP P05067 EXPRESSION TAG
SEQADV 2LOH GLY B 1 UNP P05067 EXPRESSION TAG
SEQADV 2LOH SER B 2 UNP P05067 EXPRESSION TAG
SEQRES 1 A 43 GLY SER GLN LYS LEU VAL PHE PHE ALA GLU ASP VAL GLY
SEQRES 2 A 43 SER ASN LYS GLY ALA ILE ILE GLY LEU MET VAL GLY GLY
SEQRES 3 A 43 VAL VAL ILE ALA THR VAL ILE VAL ILE THR LEU VAL MET
SEQRES 4 A 43 LEU LYS LYS LYS
SEQRES 1 B 43 GLY SER GLN LYS LEU VAL PHE PHE ALA GLU ASP VAL GLY
SEQRES 2 B 43 SER ASN LYS GLY ALA ILE ILE GLY LEU MET VAL GLY GLY
SEQRES 3 B 43 VAL VAL ILE ALA THR VAL ILE VAL ILE THR LEU VAL MET
SEQRES 4 B 43 LEU LYS LYS LYS
HELIX 1 1 SER A 2 VAL A 12 1 11
HELIX 2 2 ASN A 15 LYS A 43 1 29
HELIX 3 3 SER B 2 VAL B 12 1 11
HELIX 4 4 ASN B 15 LYS B 43 1 29
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