HEADER APOPTOSIS 18-DEC-97 1A1Z
TITLE FADD DEATH EFFECTOR DOMAIN, F25G MUTANT, NMR MINIMIZED AVERAGE
TITLE 2 STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: FADD PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: DEATH EFFECTOR DOMAIN;
COMPND 5 SYNONYM: FAS-ASSOCIATING DEATH DOMAIN-CONTAINING PROTEIN;
COMPND 6 ENGINEERED: YES;
COMPND 7 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HMS174 (DE3);
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PROKARYOTIC;
SOURCE 9 OTHER_DETAILS: SYNTHETIC GENE
KEYWDS APOPTOSIS, DEATH EFFECTOR DOMAIN
EXPDTA SOLUTION NMR
AUTHOR M.EBERSTADT,B.HUANG,Z.CHEN,R.P.MEADOWS,C.NG,S.W.FESIK
REVDAT 4 03-NOV-21 1A1Z 1 REMARK SEQADV
REVDAT 3 24-FEB-09 1A1Z 1 VERSN
REVDAT 2 16-FEB-99 1A1Z 1 SOURCE COMPND REMARK JRNL
REVDAT 2 2 1 EXPDTA KEYWDS HEADER
REVDAT 1 30-DEC-98 1A1Z 0
JRNL AUTH M.EBERSTADT,B.HUANG,Z.CHEN,R.P.MEADOWS,S.C.NG,L.ZHENG,
JRNL AUTH 2 M.J.LENARDO,S.W.FESIK
JRNL TITL NMR STRUCTURE AND MUTAGENESIS OF THE FADD (MORT1)
JRNL TITL 2 DEATH-EFFECTOR DOMAIN.
JRNL REF NATURE V. 392 941 1998
JRNL REFN ISSN 0028-0836
JRNL PMID 9582077
JRNL DOI 10.1038/31972
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1A1Z COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000170293.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : 100 MM
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : H2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : SEE MANUSCRIPT
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : SEE MANUSCRIPT
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DREAMWALKER-WOOHOO
REMARK 210 METHOD USED : DISTANCE GEOMETRY/ SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : TOTAL ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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 RES C SSSEQI
REMARK 465 LEU A 84
REMARK 465 GLU A 85
REMARK 465 HIS A 86
REMARK 465 HIS A 87
REMARK 465 HIS A 88
REMARK 465 HIS A 89
REMARK 465 HIS A 90
REMARK 465 HIS A 91
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 SER A 16 -174.52 64.29
REMARK 500 ARG A 30 -66.72 -159.27
REMARK 500 VAL A 31 -72.60 -80.03
REMARK 500 GLN A 40 -47.32 -140.99
REMARK 500 SER A 41 -161.07 -117.27
REMARK 500 GLN A 52 88.85 -167.81
REMARK 500 ASN A 53 -71.06 -168.90
REMARK 500 ASP A 54 70.29 -173.12
REMARK 500 LEU A 55 116.48 -165.88
REMARK 500 PRO A 57 93.44 -49.15
REMARK 500 HIS A 59 50.91 -179.34
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 ARG A 30 0.32 SIDE CHAIN
REMARK 500 ARG A 34 0.26 SIDE CHAIN
REMARK 500 ARG A 38 0.32 SIDE CHAIN
REMARK 500 ARG A 64 0.30 SIDE CHAIN
REMARK 500 ARG A 71 0.31 SIDE CHAIN
REMARK 500 ARG A 72 0.24 SIDE CHAIN
REMARK 500 ARG A 77 0.17 SIDE CHAIN
REMARK 500 ARG A 78 0.26 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1A1Z A 1 83 UNP Q13158 FADD_HUMAN 1 83
SEQADV 1A1Z GLY A 25 UNP Q13158 PHE 25 ENGINEERED MUTATION
SEQRES 1 A 91 MET ASP PRO PHE LEU VAL LEU LEU HIS SER VAL SER SER
SEQRES 2 A 91 SER LEU SER SER SER GLU LEU THR GLU LEU LYS GLY LEU
SEQRES 3 A 91 CYS LEU GLY ARG VAL GLY LYS ARG LYS LEU GLU ARG VAL
SEQRES 4 A 91 GLN SER GLY LEU ASP LEU PHE SER MET LEU LEU GLU GLN
SEQRES 5 A 91 ASN ASP LEU GLU PRO GLY HIS THR GLU LEU LEU ARG GLU
SEQRES 6 A 91 LEU LEU ALA SER LEU ARG ARG HIS ASP LEU LEU ARG ARG
SEQRES 7 A 91 VAL ASP ASP PHE GLU LEU GLU HIS HIS HIS HIS HIS HIS
HELIX 1 1 PRO A 3 LEU A 28 1 26
HELIX 2 2 LYS A 33 ARG A 38 1 6
HELIX 3 3 GLY A 42 GLN A 52 1 11
HELIX 4 4 GLU A 61 LEU A 70 1 10
HELIX 5 5 HIS A 73 ASP A 81 1 9
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
(ATOM LINES ARE NOT SHOWN.)
END
