Header list of 1lfu.pdb file
Complete list - t 27 2 Bytes
HEADER TRANSCRIPTION 12-APR-02 1LFU
TITLE NMR SOLUTION STRUCTURE OF THE EXTENDED PBX HOMEODOMAIN BOUND TO DNA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*GP*CP*GP*CP*AP*TP*GP*AP*TP*TP*GP*CP*CP*C)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(*GP*GP*GP*CP*AP*AP*TP*CP*AP*TP*GP*CP*GP*C)-3';
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES;
COMPND 9 MOL_ID: 3;
COMPND 10 MOLECULE: HOMEOBOX PROTEIN PBX1;
COMPND 11 CHAIN: P;
COMPND 12 FRAGMENT: HOMEODOMAIN AND CONSERVED C-TERMINUS;
COMPND 13 SYNONYM: PBX, PRE-B-CELL LEUKEMIA TRANSCRIPTION FACTOR-1;
COMPND 14 ENGINEERED: YES;
COMPND 15 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES;
SOURCE 5 MOL_ID: 3;
SOURCE 6 ORGANISM_SCIENTIFIC: MUS MUSCULUS;
SOURCE 7 ORGANISM_COMMON: HOUSE MOUSE;
SOURCE 8 ORGANISM_TAXID: 10090;
SOURCE 9 GENE: PBX1;
SOURCE 10 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 11 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 12 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)GOLD;
SOURCE 13 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 14 EXPRESSION_SYSTEM_PLASMID: PET 11A
KEYWDS PROTEIN-DNA COMPLEX, TRANSCRIPTION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR T.SPRULES,N.GREEN,M.FEATHERSTONE,K.GEHRING
REVDAT 4 27-OCT-21 1LFU 1 REMARK SEQADV
REVDAT 3 01-FEB-17 1LFU 1 TITLE VERSN
REVDAT 2 24-FEB-09 1LFU 1 VERSN
REVDAT 1 14-JAN-03 1LFU 0
JRNL AUTH T.SPRULES,N.GREEN,M.FEATHERSTONE,K.GEHRING
JRNL TITL LOCK AND KEY BINDING OF THE HOX YPWM PEPTIDE TO THE PBX
JRNL TITL 2 HOMEODOMAIN
JRNL REF J.BIOL.CHEM. V. 278 1053 2003
JRNL REFN ISSN 0021-9258
JRNL PMID 12409300
JRNL DOI 10.1074/JBC.M207504200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.1, CNS 0.9, 1.1
REMARK 3 AUTHORS : PROPRIETARY SOFTWARE (XWINNMR), BRUNGER, A. T., ET
REMARK 3 AL. (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES BASED ON A TOTAL OF 2747
REMARK 3 RESTRAINTS: 2508 NOE-DERIVED DISTANCE RESTRAINTS, 84 HYDROGEN
REMARK 3 BONDS, 68 DIHEDRAL ANGLE AND J-COUPLING RESTRAINTS AND 87
REMARK 3 RESIDUAL DIPOLAR COUPLINGS.
REMARK 4
REMARK 4 1LFU COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-APR-02.
REMARK 100 THE DEPOSITION ID IS D_1000015909.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 303; 303; 303; 310; 310
REMARK 210 PH : 7.0; 7.0; 7.0; 7.0; 6.6; 6.6
REMARK 210 IONIC STRENGTH : NULL; NULL; NULL; NULL; NULL;
REMARK 210 NULL
REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT;
REMARK 210 AMBIENT; AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.5 MM U-15N PBX:DNA; 20 MM
REMARK 210 PHOPHATE BUFFER; 1 MM U-15N,13C
REMARK 210 PBX:DNA; 20 MM PHOSPHATE BUFFER;
REMARK 210 1.9 MM U-15N,13C PBX:DNA; 20 MM
REMARK 210 PHOSPHATE BUFFER; 1.4 MM PBX:DNA;
REMARK 210 20 MM PHOSPHATE BUFFER; 2.5 MM
REMARK 210 PBX:DNA; 5% Q=3.0 DMPC:DHPC 20
REMARK 210 MM PHOSPHATE BUFFER; 1 MM U-15N
REMARK 210 PBX:DNA; 5% Q=3.0 DMPC:DHPC; 20
REMARK 210 MM SODIUM PHOSPHATE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; HNHA;
REMARK 210 3D_13C-SEPARATED_NOESY; 2D NOESY;
REMARK 210 T1-1H COUPLED 15N HSQC; T1-1H
REMARK 210 COUPLED 13C HSQC, 13C HMQC; 13C
REMARK 210 FILTERED 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 750 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : DRX; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1B, GIFA 4.3, XEASY
REMARK 210 1.3.13, ARIA 0.5
REMARK 210 METHOD USED : DYNAMICAL ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY WITH ACCEPTABLE
REMARK 210 GEOMETRY
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: TRIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, P
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 H1' DT B 24 HG2 LYS P 4 1.23
REMARK 500 O ARG P 5 H ASN P 7 1.31
REMARK 500 O ASN P 59 H LYS P 62 1.52
REMARK 500 O LEU P 34 H SER P 38 1.53
REMARK 500 H2'' DG A 7 O5' DA A 8 1.53
REMARK 500 H1' DG A 7 O LYS P 4 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 ALA P 1 178.90 77.14
REMARK 500 1 ARG P 2 -83.38 -50.56
REMARK 500 1 LYS P 4 -49.91 -177.44
REMARK 500 1 ARG P 5 -100.09 -161.39
REMARK 500 1 ARG P 6 -48.64 48.36
REMARK 500 1 ASN P 7 -98.10 -55.27
REMARK 500 1 PHE P 8 100.49 -57.00
REMARK 500 1 TYR P 21 11.02 -63.66
REMARK 500 1 SER P 23B -7.54 -58.21
REMARK 500 1 PRO P 24 48.93 -63.88
REMARK 500 1 PRO P 26 -150.57 -51.45
REMARK 500 1 ILE P 40 -163.51 -107.59
REMARK 500 1 VAL P 42 -74.45 -26.38
REMARK 500 1 LYS P 57 -17.41 -46.27
REMARK 500 1 ILE P 60 -72.05 -13.86
REMARK 500 1 LYS P 73 40.56 -99.24
REMARK 500 1 THR P 77 96.33 53.29
REMARK 500 2 ALA P 1 26.61 -167.57
REMARK 500 2 ARG P 2 37.04 -63.38
REMARK 500 2 ARG P 3 -175.42 -177.02
REMARK 500 2 LYS P 4 -41.25 -178.92
REMARK 500 2 ARG P 6 -28.39 155.94
REMARK 500 2 ASN P 7 -83.62 -67.61
REMARK 500 2 TYR P 21 6.93 -59.35
REMARK 500 2 ASN P 23C 70.20 -156.04
REMARK 500 2 PRO P 24 49.36 -74.96
REMARK 500 2 PRO P 26 -154.30 -48.80
REMARK 500 2 ILE P 40 -163.02 -107.28
REMARK 500 2 VAL P 42 -75.52 -27.08
REMARK 500 2 ILE P 60 -69.79 -13.88
REMARK 500 2 LYS P 73 -172.76 -68.59
REMARK 500 2 THR P 74 120.39 53.68
REMARK 500 3 ARG P 2 -96.55 -52.47
REMARK 500 3 LYS P 4 -36.94 179.49
REMARK 500 3 ARG P 6 -36.30 79.36
REMARK 500 3 ASN P 7 -101.33 -55.78
REMARK 500 3 TYR P 21 11.39 -59.90
REMARK 500 3 SER P 23B -3.10 -58.22
REMARK 500 3 ASN P 23C 72.42 -153.97
REMARK 500 3 PRO P 24 70.52 -69.47
REMARK 500 3 PRO P 26 -150.56 -54.81
REMARK 500 3 ILE P 40 -166.10 -104.08
REMARK 500 3 VAL P 42 -76.36 -25.16
REMARK 500 3 LYS P 57 -17.28 -44.96
REMARK 500 3 ASN P 59 45.80 -143.15
REMARK 500 3 ILE P 60 -71.03 -13.90
REMARK 500 3 LYS P 73 72.48 -68.92
REMARK 500 3 ALA P 75 -75.88 -78.99
REMARK 500 3 THR P 77 -66.66 -93.30
REMARK 500 4 ALA P 1 108.03 -167.28
REMARK 500
REMARK 500 THIS ENTRY HAS 296 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 9 DT B 24 0.06 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1LFU P 1 78 UNP P41778 PBX1_MOUSE 233 313
DBREF 1LFU A 1 14 PDB 1LFU 1LFU 1 14
DBREF 1LFU B 15 28 PDB 1LFU 1LFU 15 28
SEQADV 1LFU MET P 0 UNP P41778 INITIATING METHIONINE
SEQADV 1LFU SER P 38 UNP P41778 CYS 273 ENGINEERED MUTATION
SEQRES 1 A 14 DG DC DG DC DA DT DG DA DT DT DG DC DC
SEQRES 2 A 14 DC
SEQRES 1 B 14 DG DG DG DC DA DA DT DC DA DT DG DC DG
SEQRES 2 B 14 DC
SEQRES 1 P 82 MET ALA ARG ARG LYS ARG ARG ASN PHE ASN LYS GLN ALA
SEQRES 2 P 82 THR GLU ILE LEU ASN GLU TYR PHE TYR SER HIS LEU SER
SEQRES 3 P 82 ASN PRO TYR PRO SER GLU GLU ALA LYS GLU GLU LEU ALA
SEQRES 4 P 82 LYS LYS SER GLY ILE THR VAL SER GLN VAL SER ASN TRP
SEQRES 5 P 82 PHE GLY ASN LYS ARG ILE ARG TYR LYS LYS ASN ILE GLY
SEQRES 6 P 82 LYS PHE GLN GLU GLU ALA ASN ILE TYR ALA ALA LYS THR
SEQRES 7 P 82 ALA VAL THR ALA
HELIX 1 1 ASN P 9 TYR P 21 1 13
HELIX 2 2 SER P 27 GLY P 39 1 13
HELIX 3 3 THR P 41 ASN P 59 1 19
HELIX 4 4 ASN P 59 LYS P 73 1 15
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 - t 27 2 Bytes