HEADER TRANSCRIPTION/DNA 23-SEP-13 2ME6
TITLE NMR STRUCTURE OF THE HOMEODOMAIN TRANSCRIPTION FACTOR GBX1 FROM HOMO
TITLE 2 SAPIENS IN COMPLEX WITH THE DNA SEQUENCE CGACTAATTAGTCG
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HOMEOBOX PROTEIN GBX-1;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: HOMEOBOX DNA BINDING REGION, RESIDUES 256-325;
COMPND 5 SYNONYM: GASTRULATION AND BRAIN-SPECIFIC HOMEOBOX PROTEIN 1;
COMPND 6 ENGINEERED: YES;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: DNA (5'-D(*CP*GP*AP*CP*TP*AP*AP*TP*TP*AP*GP*TP*CP*G)-3');
COMPND 9 CHAIN: B, C;
COMPND 10 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: GBX1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PET46;
SOURCE 9 MOL_ID: 2;
SOURCE 10 SYNTHETIC: YES
KEYWDS DNA BINDING, TRANSCRIPTION, TRANSCRIPTION-DNA COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 4
AUTHOR A.PROUDFOOT,P.SERRANO,M.GERALT,K.WUTHRICH,JOINT CENTER FOR STRUCTURAL
AUTHOR 2 GENOMICS (JCSG),PARTNERSHIP FOR STEM CELL BIOLOGY (STEMCELL)
REVDAT 1 30-OCT-13 2ME6 0
JRNL AUTH A.PROUDFOOT,K.WUTHRICH,P.SERRANO,M.GERALT
JRNL TITL NMR STRUCTURE OF THE HOMEODOMAIN TRANSCRIPTION FACTOR GBX1
JRNL TITL 2 FROM HOMO SAPIENS IN COMPLEX WITH THE DNA SEQUENCE
JRNL TITL 3 CGACTAATTAGTCG
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : ARIA, HADDOCK
REMARK 3 AUTHORS : LINGE, O'DONOGHUE AND NILGES (ARIA), ALEXANDRE
REMARK 3 BONVIN (HADDOCK)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2ME6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-OCT-13.
REMARK 100 THE RCSB ID CODE IS RCSB103528.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 0.220
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.8 MM [U-98% 13C; U-98% 15N]
REMARK 210 PROTEIN, 50 MM SODIUM CHLORIDE,
REMARK 210 20 MM SODIUM PHOSPHATE, 5 MM
REMARK 210 SODIUM AZIDE, 0.8 MM DNA, 95%
REMARK 210 H2O/5% D2O; 0.8 MM [U-98% 13C; U-
REMARK 210 98% 15N] PROTEIN, 50 MM SODIUM
REMARK 210 CHLORIDE, 20 MM SODIUM PHOSPHATE,
REMARK 210 5 MM SODIUM AZIDE, 0.8 MM DNA,
REMARK 210 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 3D 1H-13C NOESY
REMARK 210 ALIPHATIC; 3D 1H-13C NOESY
REMARK 210 AROMATIC; 3D 1H-15N NOESY; APSY
REMARK 210 4D-HACANH; APSY 5D-CBCACONH; APSY
REMARK 210 5D-HACACONH; 2D 13C/15N DOUBLE-
REMARK 210 FILTERED 1H-1H NOESY; 2D 1H-1H
REMARK 210 TOCSY; 3D F2-EDITED, F3-FILTERED
REMARK 210 1H-13C NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS, UNIO, TOPSPIN, XEASY, 3D_
REMARK 210 DART
REMARK 210 METHOD USED : MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 4
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
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, C
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 O2 DC B 1 H22 DG C 28 1.42
REMARK 500 OE1 GLU A 25 HZ1 LYS A 29 1.57
REMARK 500 O2 DC B 1 N2 DG C 28 2.18
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 ARG A 11 93.78 167.17
REMARK 500 1 THR A 12 120.62 -39.90
REMARK 500 2 GLU A 21 60.64 -107.48
REMARK 500 2 LEU A 22 -33.07 -157.40
REMARK 500 2 LYS A 45 35.91 -82.61
REMARK 500 3 LEU A 34 -89.36 52.25
REMARK 500 3 LEU A 44 -166.78 -120.72
REMARK 500 3 ILE A 65 -59.79 -121.72
REMARK 500 3 ALA A 67 -153.69 -162.60
REMARK 500 4 ARG A 11 95.40 -169.91
REMARK 500 4 LEU A 34 69.27 -67.33
REMARK 500 4 THR A 35 -22.59 158.78
REMARK 500 4 LYS A 66 42.13 -84.08
REMARK 500 4 ASN A 69 -164.08 -110.95
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 19511 RELATED DB: BMRB
REMARK 900 RELATED ID: JCSG-424577 RELATED DB: TARGETTRACK
DBREF 2ME6 A 2 71 UNP Q14549 GBX1_HUMAN 256 325
DBREF 2ME6 B 1 14 PDB 2ME6 2ME6 1 14
DBREF 2ME6 C 15 28 PDB 2ME6 2ME6 15 28
SEQADV 2ME6 SER A 1 UNP Q14549 EXPRESSION TAG
SEQRES 1 A 71 SER ALA PRO GLY GLY LYS SER ARG ARG ARG ARG THR ALA
SEQRES 2 A 71 PHE THR SER GLU GLN LEU LEU GLU LEU GLU LYS GLU PHE
SEQRES 3 A 71 HIS CYS LYS LYS TYR LEU SER LEU THR GLU ARG SER GLN
SEQRES 4 A 71 ILE ALA HIS ALA LEU LYS LEU SER GLU VAL GLN VAL LYS
SEQRES 5 A 71 ILE TRP PHE GLN ASN ARG ARG ALA LYS TRP LYS ARG ILE
SEQRES 6 A 71 LYS ALA GLY ASN VAL SER
SEQRES 1 B 14 DC DG DA DC DT DA DA DT DT DA DG DT DC
SEQRES 2 B 14 DG
SEQRES 1 C 14 DC DG DA DC DT DA DA DT DT DA DG DT DC
SEQRES 2 C 14 DG
HELIX 1 1 THR A 15 HIS A 27 1 13
HELIX 2 2 SER A 33 LEU A 44 1 12
HELIX 3 3 SER A 47 ARG A 64 1 18
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