Header list of 2g2b.pdb file
Complete list - r 9 2 Bytes
HEADER IMMUNE SYSTEM 15-FEB-06 2G2B
TITLE NMR STRUCTURE OF THE HUMAN ALLOGRAFT INFLAMMATORY FACTOR 1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ALLOGRAFT INFLAMMATORY FACTOR 1;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: AIF-1, IONIZED CALCIUM-BINDING ADAPTER MOLECULE 1, G1
COMPND 5 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: AIF1, G1, IBA1;
SOURCE 6 EXPRESSION_SYSTEM: CELL-FREE SYNTHESIS;
SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PEU-HIS;
SOURCE 9 OTHER_DETAILS: WHEAT GERM CELL-FREE, IN VITRO EXPRESSION
KEYWDS AIF-1, ALLOGRAFT INFLAMMATORY FACTOR 1, STRUCTURAL GENOMICS, PROTEIN
KEYWDS 2 STRUCTURE INITIATIVE, PSI, CENTER FOR EUKARYOTIC STRUCTURAL
KEYWDS 3 GENOMICS, CESG, IMMUNE SYSTEM
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR J.SONG,R.C.TYLER,C.L.NEWMAN,D.VINAROV,J.L.MARKLEY,CENTER FOR
AUTHOR 2 EUKARYOTIC STRUCTURAL GENOMICS (CESG)
REVDAT 4 09-MAR-22 2G2B 1 REMARK SEQADV
REVDAT 3 24-FEB-09 2G2B 1 VERSN
REVDAT 2 29-APR-08 2G2B 1 SOURCE
REVDAT 1 28-FEB-06 2G2B 0
JRNL AUTH J.SONG,R.C.TYLER,C.L.NEWMAN,D.VINAROV,J.L.MARKLEY
JRNL TITL NMR STRUCTURE OF THE HUMAN ALLOGRAFT INFLAMMATORY FACTOR 1
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 1.1, XPLOR-NIH 2.9.3
REMARK 3 AUTHORS : VARIAN INC. (VNMR), SCHWIETERS, KUSZEWSKI,
REMARK 3 TJANDRA, CLORE (XPLOR-NIH)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 2152 NOE RESTRAINTS (797 INTRA, 462 SEQUENTIAL, 431 MEDIUM, AND
REMARK 3 381 LONG RANGE INTERMOLECULR), 81 HBOND RESTRAINTS, AND 162 PHI
REMARK 3 AND PSI
REMARK 3 DIHEDRAL ANGLE CONSTRAINTS
REMARK 4
REMARK 4 2G2B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-FEB-06.
REMARK 100 THE DEPOSITION ID IS D_1000036599.
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 : 100 MM NACL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 10 MM MOPS,100MM NACL, 5 MM DTT,
REMARK 210 0.7 MM 13C,15N-LABELED AIF1_HUMAN
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 1H,15N-HSQC; 1H,13C-HSQC;
REMARK 210 HNCACB; CBCACONH; CCONH;
REMARK 210 HCCHTOCSY; HBACONH; 13C-EDITED
REMARK 210 1H,1H-NOESY; 15N-EDITED 1H,1H-
REMARK 210 NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : DMX; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWIN 3.5, NMRPIPE 97.027.12.56,
REMARK 210 SPARKY 3.72, CYANA 2.1
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS,SIMULATED
REMARK 210 ANNEALING,DISTANCE GEOMETRY
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
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: 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 HZ1 LYS A 74 OE2 GLU A 78 1.57
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 GLU A 4 -43.52 -137.38
REMARK 500 1 LYS A 14 -49.86 -138.17
REMARK 500 1 ALA A 15 -50.83 -132.56
REMARK 500 1 SER A 42 -35.68 -159.99
REMARK 500 1 LEU A 62 104.35 67.90
REMARK 500 1 SER A 98 -67.32 66.35
REMARK 500 1 LYS A 116 -67.01 -172.92
REMARK 500 1 ARG A 117 138.04 174.59
REMARK 500 1 SER A 118 -38.09 -147.25
REMARK 500 1 THR A 138 105.61 -52.54
REMARK 500 2 SER A 5 117.59 69.88
REMARK 500 2 THR A 7 99.28 73.38
REMARK 500 2 ARG A 8 93.47 -163.44
REMARK 500 2 ASP A 9 87.23 -165.79
REMARK 500 2 LEU A 10 108.70 -176.25
REMARK 500 2 SER A 42 83.94 56.43
REMARK 500 2 PHE A 60 -77.43 -69.71
REMARK 500 2 ASP A 61 124.78 -177.03
REMARK 500 2 SER A 97 -88.65 -64.32
REMARK 500 2 SER A 98 20.24 -166.28
REMARK 500 2 SER A 100 83.08 54.29
REMARK 500 2 LYS A 116 -14.88 -140.80
REMARK 500 2 ARG A 117 116.04 80.67
REMARK 500 2 SER A 118 -58.93 -138.67
REMARK 500 2 ARG A 132 -81.39 -147.61
REMARK 500 2 GLU A 133 179.72 56.82
REMARK 500 2 ALA A 145 109.86 -167.93
REMARK 500 3 LEU A 3 -78.46 62.46
REMARK 500 3 SER A 5 -49.81 -136.50
REMARK 500 3 ALA A 15 -51.40 -143.90
REMARK 500 3 SER A 42 81.63 60.31
REMARK 500 3 SER A 98 -71.97 61.86
REMARK 500 3 LYS A 116 91.51 62.74
REMARK 500 3 LYS A 136 94.90 -176.82
REMARK 500 4 LEU A 10 -169.72 57.94
REMARK 500 4 LYS A 14 -70.79 -165.74
REMARK 500 4 SER A 42 2.84 -152.26
REMARK 500 4 SER A 98 -65.47 70.63
REMARK 500 4 SER A 100 82.35 54.04
REMARK 500 4 ARG A 117 82.74 57.79
REMARK 500 4 SER A 118 7.92 -152.05
REMARK 500 4 ARG A 132 171.22 155.96
REMARK 500 4 GLU A 133 -38.40 -168.60
REMARK 500 4 LYS A 134 103.05 -45.81
REMARK 500 4 LYS A 136 87.81 56.39
REMARK 500 5 SER A 5 -34.29 68.81
REMARK 500 5 PHE A 60 -75.52 -63.43
REMARK 500 5 ASP A 61 111.40 174.41
REMARK 500 5 SER A 97 47.78 -106.10
REMARK 500 5 SER A 98 100.51 -49.62
REMARK 500
REMARK 500 THIS ENTRY HAS 206 RAMACHANDRAN OUTLIERS.
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 6 ARG A 117 0.08 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: GO.33780 RELATED DB: TARGETDB
DBREF 2G2B A 5 150 UNP P55008 AIF1_HUMAN 2 147
SEQADV 2G2B GLY A 1 UNP P55008 CLONING ARTIFACT
SEQADV 2G2B PRO A 2 UNP P55008 CLONING ARTIFACT
SEQADV 2G2B LEU A 3 UNP P55008 CLONING ARTIFACT
SEQADV 2G2B GLU A 4 UNP P55008 CLONING ARTIFACT
SEQRES 1 A 150 GLY PRO LEU GLU SER GLN THR ARG ASP LEU GLN GLY GLY
SEQRES 2 A 150 LYS ALA PHE GLY LEU LEU LYS ALA GLN GLN GLU GLU ARG
SEQRES 3 A 150 LEU ASP GLU ILE ASN LYS GLN PHE LEU ASP ASP PRO LYS
SEQRES 4 A 150 TYR SER SER ASP GLU ASP LEU PRO SER LYS LEU GLU GLY
SEQRES 5 A 150 PHE LYS GLU LYS TYR MET GLU PHE ASP LEU ASN GLY ASN
SEQRES 6 A 150 GLY ASP ILE ASP ILE MET SER LEU LYS ARG MET LEU GLU
SEQRES 7 A 150 LYS LEU GLY VAL PRO LYS THR HIS LEU GLU LEU LYS LYS
SEQRES 8 A 150 LEU ILE GLY GLU VAL SER SER GLY SER GLY GLU THR PHE
SEQRES 9 A 150 SER TYR PRO ASP PHE LEU ARG MET MET LEU GLY LYS ARG
SEQRES 10 A 150 SER ALA ILE LEU LYS MET ILE LEU MET TYR GLU GLU LYS
SEQRES 11 A 150 ALA ARG GLU LYS GLU LYS PRO THR GLY PRO PRO ALA LYS
SEQRES 12 A 150 LYS ALA ILE SER GLU LEU PRO
HELIX 1 1 LEU A 18 ASP A 36 1 19
HELIX 2 2 GLU A 44 MET A 58 1 15
HELIX 3 3 ILE A 70 GLY A 81 1 12
HELIX 4 4 THR A 85 SER A 97 1 13
HELIX 5 5 SER A 105 LYS A 116 1 12
HELIX 6 6 ILE A 120 GLU A 128 1 9
SHEET 1 A 2 ILE A 68 ASP A 69 0
SHEET 2 A 2 THR A 103 PHE A 104 -1 O PHE A 104 N ILE A 68
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 - r 9 2 Bytes