Header list of 2bau.pdb file
Complete list - 9 20 Bytes
HEADER SIGNALING PROTEIN 14-OCT-05 2BAU
TITLE SOLUTION NMR STRUCTURE OF THE MICELLE-BOUND MYRISTOYLATED N-TERMINAL
TITLE 2 ARF6
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ADP-RIBOSYLATION FACTOR 6;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: N-TERMINAL PEPTIDE;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE IS THE N-TERMINAL PEPTIDE OF A PROTEIN
SOURCE 4 WHICH OCCURS NATURALLY IN HOMO SAPIENS (HUMAN).
KEYWDS MICELLE-BOUND, MYRISTOYLATED PEPTIDE, SIGNALING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 12
AUTHOR D.GIZACHEW
REVDAT 3 09-MAR-22 2BAU 1 REMARK LINK
REVDAT 2 24-FEB-09 2BAU 1 VERSN
REVDAT 1 25-JUL-06 2BAU 0
JRNL AUTH D.GIZACHEW,R.OSWALD
JRNL TITL NMR STRUCTURAL STUDIES OF THE MYRISTOYLATED N-TERMINUS OF
JRNL TITL 2 ADP RIBOSYLATION FACTOR 6 (ARF6).
JRNL REF FEBS LETT. V. 580 4296 2006
JRNL REFN ISSN 0014-5793
JRNL PMID 16839550
JRNL DOI 10.1016/J.FEBSLET.2006.06.086
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR NIH-2.9.9
REMARK 3 AUTHORS : LAKOWSKI
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2BAU COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-OCT-05.
REMARK 100 THE DEPOSITION ID IS D_1000034888.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5
REMARK 210 IONIC STRENGTH : 7
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 5MM MYRISTOYLATED N-TERMINAL
REMARK 210 ARF6; 5MM ACETATE BUFFER, 100MM
REMARK 210 FULLY DEUTERATED
REMARK 210 DODECYLPHOSPHOCHOLINE (DPC)
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 12
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 HG22 VAL A 4 H LEU A 5 1.20
REMARK 500 N LEU A 5 H SER A 6 1.34
REMARK 500 O VAL A 4 H ILE A 8 1.42
REMARK 500 C VAL A 4 H SER A 6 1.43
REMARK 500 CA VAL A 4 H LYS A 7 1.53
REMARK 500 O VAL A 4 H GLY A 10 1.59
REMARK 500 O LYS A 3 N LYS A 7 1.98
REMARK 500 O VAL A 4 N LYS A 7 2.04
REMARK 500 C VAL A 4 N SER A 6 2.07
REMARK 500 O VAL A 4 N SER A 6 2.11
REMARK 500 O VAL A 4 N ILE A 8 2.15
REMARK 500 N GLY A 2 O1 MYR A 1 2.19
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 VAL A 4 CA VAL A 4 CB -0.141
REMARK 500 2 VAL A 4 CA VAL A 4 CB -0.139
REMARK 500 4 VAL A 4 CB VAL A 4 CG2 -0.132
REMARK 500 5 VAL A 4 CA VAL A 4 CB -0.140
REMARK 500 6 VAL A 4 CB VAL A 4 CG2 -0.137
REMARK 500 7 VAL A 4 CA VAL A 4 CB -0.130
REMARK 500 8 VAL A 4 CB VAL A 4 CG2 -0.137
REMARK 500 8 LEU A 5 CA LEU A 5 CB -0.151
REMARK 500 9 VAL A 4 CA VAL A 4 CB -0.135
REMARK 500 9 LEU A 5 CA LEU A 5 CB -0.140
REMARK 500 10 VAL A 4 CA VAL A 4 CB -0.142
REMARK 500 11 ILE A 8 N ILE A 8 CA -0.122
REMARK 500 12 ILE A 8 N ILE A 8 CA -0.124
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 LEU A 5 N - CA - CB ANGL. DEV. = -17.7 DEGREES
REMARK 500 1 LEU A 5 CA - C - N ANGL. DEV. = -15.8 DEGREES
REMARK 500 1 SER A 6 N - CA - CB ANGL. DEV. = -11.6 DEGREES
REMARK 500 1 PHE A 9 N - CA - CB ANGL. DEV. = -14.2 DEGREES
REMARK 500 2 VAL A 4 CA - CB - CG2 ANGL. DEV. = -9.3 DEGREES
REMARK 500 2 LEU A 5 N - CA - CB ANGL. DEV. = -17.1 DEGREES
REMARK 500 2 LEU A 5 CA - C - N ANGL. DEV. = -16.2 DEGREES
REMARK 500 2 SER A 6 N - CA - CB ANGL. DEV. = -12.1 DEGREES
REMARK 500 2 PHE A 9 N - CA - CB ANGL. DEV. = -13.9 DEGREES
REMARK 500 3 LEU A 5 CB - CG - CD2 ANGL. DEV. = -10.8 DEGREES
REMARK 500 4 VAL A 4 CA - CB - CG2 ANGL. DEV. = -9.8 DEGREES
REMARK 500 4 LEU A 5 N - CA - CB ANGL. DEV. = -17.7 DEGREES
REMARK 500 4 LEU A 5 CA - C - N ANGL. DEV. = -14.7 DEGREES
REMARK 500 4 SER A 6 N - CA - CB ANGL. DEV. = -10.6 DEGREES
REMARK 500 4 PHE A 9 N - CA - CB ANGL. DEV. = -15.2 DEGREES
REMARK 500 5 VAL A 4 CA - CB - CG2 ANGL. DEV. = -9.2 DEGREES
REMARK 500 5 LEU A 5 N - CA - CB ANGL. DEV. = -17.5 DEGREES
REMARK 500 5 LEU A 5 CA - C - N ANGL. DEV. = -15.5 DEGREES
REMARK 500 5 SER A 6 N - CA - CB ANGL. DEV. = -12.3 DEGREES
REMARK 500 5 PHE A 9 N - CA - CB ANGL. DEV. = -13.7 DEGREES
REMARK 500 6 VAL A 4 CA - CB - CG2 ANGL. DEV. = -9.5 DEGREES
REMARK 500 6 VAL A 4 CA - C - N ANGL. DEV. = -13.2 DEGREES
REMARK 500 6 LEU A 5 N - CA - CB ANGL. DEV. = -15.4 DEGREES
REMARK 500 6 LEU A 5 CA - C - N ANGL. DEV. = -15.1 DEGREES
REMARK 500 6 SER A 6 N - CA - CB ANGL. DEV. = -9.7 DEGREES
REMARK 500 6 PHE A 9 N - CA - CB ANGL. DEV. = -12.6 DEGREES
REMARK 500 7 LEU A 5 N - CA - CB ANGL. DEV. = -17.1 DEGREES
REMARK 500 7 LEU A 5 CA - C - N ANGL. DEV. = -14.2 DEGREES
REMARK 500 7 SER A 6 N - CA - CB ANGL. DEV. = -10.5 DEGREES
REMARK 500 7 PHE A 9 N - CA - CB ANGL. DEV. = -14.4 DEGREES
REMARK 500 8 VAL A 4 CA - CB - CG2 ANGL. DEV. = -10.8 DEGREES
REMARK 500 8 LEU A 5 N - CA - CB ANGL. DEV. = -15.7 DEGREES
REMARK 500 8 LEU A 5 CA - C - N ANGL. DEV. = -16.1 DEGREES
REMARK 500 8 SER A 6 N - CA - CB ANGL. DEV. = -10.4 DEGREES
REMARK 500 8 PHE A 9 N - CA - CB ANGL. DEV. = -15.6 DEGREES
REMARK 500 9 LEU A 5 N - CA - CB ANGL. DEV. = -17.5 DEGREES
REMARK 500 9 LEU A 5 CA - C - N ANGL. DEV. = -14.8 DEGREES
REMARK 500 9 SER A 6 N - CA - CB ANGL. DEV. = -10.5 DEGREES
REMARK 500 9 PHE A 9 N - CA - CB ANGL. DEV. = -14.4 DEGREES
REMARK 500 10 VAL A 4 CA - CB - CG2 ANGL. DEV. = -9.1 DEGREES
REMARK 500 10 LEU A 5 N - CA - CB ANGL. DEV. = -17.4 DEGREES
REMARK 500 10 LEU A 5 CA - C - N ANGL. DEV. = -15.9 DEGREES
REMARK 500 10 SER A 6 N - CA - CB ANGL. DEV. = -13.5 DEGREES
REMARK 500 10 PHE A 9 N - CA - CB ANGL. DEV. = -14.1 DEGREES
REMARK 500 11 VAL A 4 N - CA - CB ANGL. DEV. = -15.5 DEGREES
REMARK 500 11 LEU A 5 N - CA - CB ANGL. DEV. = -15.9 DEGREES
REMARK 500 11 SER A 6 N - CA - CB ANGL. DEV. = -11.7 DEGREES
REMARK 500 12 VAL A 4 N - CA - CB ANGL. DEV. = -14.8 DEGREES
REMARK 500 12 VAL A 4 CA - CB - CG2 ANGL. DEV. = -10.3 DEGREES
REMARK 500 12 LEU A 5 N - CA - CB ANGL. DEV. = -14.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 51 ANGLE DEVIATIONS.
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 LEU A 5 -15.58 -43.39
REMARK 500 1 ILE A 8 -61.07 -104.00
REMARK 500 2 LEU A 5 -14.42 -43.74
REMARK 500 3 LEU A 5 -12.87 -44.74
REMARK 500 5 LEU A 5 -14.49 -43.78
REMARK 500 5 ILE A 8 -60.70 -103.71
REMARK 500 7 LEU A 5 -18.87 -41.55
REMARK 500 7 ILE A 8 -61.11 -105.33
REMARK 500 9 LEU A 5 -18.68 -41.06
REMARK 500 9 ILE A 8 -61.34 -103.09
REMARK 500 10 LEU A 5 -13.49 -43.99
REMARK 500 10 ILE A 8 -60.96 -100.45
REMARK 500 11 ILE A 8 -71.70 -73.40
REMARK 500 12 ILE A 8 -72.04 -73.29
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MYR A 1
DBREF 2BAU A 2 11 UNP P62330 ARF6_HUMAN 1 10
SEQRES 1 A 10 GLY LYS VAL LEU SER LYS ILE PHE GLY ASN
HET MYR A 1 42
HETNAM MYR MYRISTIC ACID
FORMUL 2 MYR C14 H28 O2
LINK C1 MYR A 1 N GLY A 2 1555 1555 1.31
SITE 1 AC1 4 GLY A 2 VAL A 4 LEU A 5 PHE A 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
MODEL 1
Complete list - 9 20 Bytes