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HEADER TRANSCRIPTION 11-APR-07 2PHE TITLE MODEL FOR VP16 BINDING TO PC4 COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRANSCRIPTIONAL COACTIVATOR PC4; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: C-TERMINAL CORE DOMAIN; COMPND 5 SYNONYM: SUB1 HOMOLOG, POSITIVE COFACTOR 4, P15, P14; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES; COMPND 8 MOL_ID: 2; COMPND 9 MOLECULE: ALPHA TRANS-INDUCING PROTEIN; COMPND 10 CHAIN: C; COMPND 11 FRAGMENT: PART OF ACTIVATION DOMAIN; COMPND 12 SYNONYM: VMW65, ICP25, VP16 PROTEIN, ALPHA- TIF; COMPND 13 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 GENE: SUB1, PC4, RPO2TC1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11A; SOURCE 10 MOL_ID: 2; SOURCE 11 ORGANISM_SCIENTIFIC: HUMAN HERPESVIRUS 1; SOURCE 12 ORGANISM_COMMON: VIRUS; SOURCE 13 STRAIN: 17; SOURCE 14 GENE: UL48; SOURCE 15 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 16 EXPRESSION_SYSTEM_COMMON: BACTERIA; SOURCE 17 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS; SOURCE 18 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID KEYWDS PC4, VP16, TRANSCRIPTION, COFACTOR, ACTIVATOR EXPDTA NMR, 10 STRUCTURES AUTHOR H.R.A.JONKER,R.W.WECHSELBERGER,R.BOELENS,G.E.FOLKERS, AUTHOR 2 R.KAPTEIN REVDAT 1 24-APR-07 2PHE 0 JRNL AUTH H.R.A.JONKER,R.W.WECHSELBERGER,R.BOELENS, JRNL AUTH 2 G.E.FOLKERS,R.KAPTEIN JRNL TITL STRUCTURAL PROPERTIES OF THE PROMISCUOUS VP16 JRNL TITL 2 ACTIVATION DOMAIN JRNL REF BIOCHEMISTRY V. 44 827 2005 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : HADDOCK 1.2 REMARK 3 AUTHORS : DOMINGUEZ ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE REPRESENTS A DOCKING REMARK 3 MODEL. THE STARTING STRUCTURE FOR PC4 WAS TAKEN FROM THE PDB REMARK 3 ENTRY 1PCF. REMARK 4 REMARK 4 2PHE COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 REMARK 4 REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. REMARK 4 REMEDIATED DATA FILE REVISION 3.100 (2007-04-20) REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . REMARK 100 THE RCSB ID CODE IS RCSB042380. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 305 REMARK 210 PH : 5.6; 5.6 REMARK 210 IONIC STRENGTH : 100-450 MM; 100-450 MM REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 0.2 MM VP16AD U-15N OR U15N, REMARK 210 13C, 0-0.5 MM PC4 OR PC4CTD, REMARK 210 50 OR 400 MM KCL, 50 MM REMARK 210 PHOSPHATE BUFFER PH 5.6, 2 M REMARK 210 D6-GLYCINE, H2O; 0.2 MM PC4 OR REMARK 210 PC4CTD U-15N, 0-0.5 MM VP16AD, REMARK 210 50 OR 400 MM KCL, 50 MM REMARK 210 PHOSPHATE BUFFER PH 5.6, 2 M REMARK 210 D6-GLYCINE, H2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 15N-HSQCS, 13C-HNCACB, 13C- REMARK 210 HNCO, 15N-NOESY-HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ, 750 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE, INOVA REMARK 210 SPECTROMETER MANUFACTURER : BRUKER, VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 3.X, VNMR 1, NMRPIPE REMARK 210 2.4, SPARKY 3.110, CNS 1.1 REMARK 210 METHOD USED : THE MODEL WAS CALCULATED REMARK 210 USING HADDOCK REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : TOP-RANKED ENSEMBLE, REMARK 210 ACCORDING TO THE AVERAGE REMARK 210 INTERACTION ENERGY AND BURIED REMARK 210 SURFACE AREA 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 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: ENGH AND HUBER, 1991 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 1 ILE B 82 N - CA - C ANGL. DEV. = -3.7 DEGREES REMARK 500 1 ILE B 84 N - CA - C ANGL. DEV. = -3.7 DEGREES REMARK 500 2 ILE A 82 N - CA - C ANGL. DEV. = -3.2 DEGREES REMARK 500 2 ILE A 84 N - CA - C ANGL. DEV. = -4.0 DEGREES REMARK 500 4 ILE A 84 N - CA - C ANGL. DEV. = -3.5 DEGREES REMARK 500 4 ILE B 82 N - CA - C ANGL. DEV. = -3.9 DEGREES REMARK 500 4 ILE B 84 N - CA - C ANGL. DEV. = -3.4 DEGREES REMARK 500 5 ILE A 84 N - CA - C ANGL. DEV. = -3.3 DEGREES REMARK 500 5 VAL B 73 N - CA - C ANGL. DEV. = -3.3 DEGREES REMARK 500 5 ILE B 82 N - CA - C ANGL. DEV. = -3.6 DEGREES REMARK 500 5 ILE B 84 N - CA - C ANGL. DEV. = -3.6 DEGREES REMARK 500 6 ILE B 82 N - CA - C ANGL. DEV. = -3.7 DEGREES REMARK 500 6 ILE B 84 N - CA - C ANGL. DEV. = -3.2 DEGREES REMARK 500 7 VAL B 71 N - CA - C ANGL. DEV. = -3.4 DEGREES REMARK 500 7 ILE B 82 N - CA - C ANGL. DEV. = -3.4 DEGREES REMARK 500 7 ILE B 84 N - CA - C ANGL. DEV. = -3.9 DEGREES REMARK 500 9 ILE A 82 N - CA - C ANGL. DEV. = -4.5 DEGREES REMARK 500 9 ILE A 84 N - CA - C ANGL. DEV. = -3.8 DEGREES REMARK 500 9 ILE B 82 N - CA - C ANGL. DEV. = -3.4 DEGREES REMARK 500 9 ILE B 84 N - CA - C ANGL. DEV. = -3.7 DEGREES REMARK 500 10 ILE A 82 N - CA - C ANGL. DEV. = -3.9 DEGREES 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 M RES CSSEQI PSI PHI REMARK 500 1 LYS A 77 -86.75 61.80 REMARK 500 8 MET B 68 -50.76 74.93 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 6099 RELATED DB: BMRB REMARK 900 BACKBONE CHEMICAL SHIFT ASSIGNMENTS FOR THE ACTIVATION REMARK 900 DOMAIN OF THE TRANSCRIPTIONAL ACTIVATOR VP16 REMARK 900 RELATED ID: 1PCF RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE HUMAN TRANSCRIPTIONAL COACTIVATOR REMARK 900 PC4 C-TERMINAL CORE DOMAIN REMARK 900 RELATED ID: 2PHG RELATED DB: PDB DBREF 2PHE A 62 126 UNP P53999 TCP4_HUMAN 63 127 DBREF 2PHE B 62 126 UNP P53999 TCP4_HUMAN 63 127 DBREF 2PHE C 465 490 UNP P06492 ATIN_HHV11 465 490 SEQADV 2PHE ALA A 61 UNP P53999 CLONING ARTIFACT SEQADV 2PHE ALA B 61 UNP P53999 CLONING ARTIFACT SEQRES 1 A 66 ALA MET PHE GLN ILE GLY LYS MET ARG TYR VAL SER VAL SEQRES 2 A 66 ARG ASP PHE LYS GLY LYS VAL LEU ILE ASP ILE ARG GLU SEQRES 3 A 66 TYR TRP MET ASP PRO GLU GLY GLU MET LYS PRO GLY ARG SEQRES 4 A 66 LYS GLY ILE SER LEU ASN PRO GLU GLN TRP SER GLN LEU SEQRES 5 A 66 LYS GLU GLN ILE SER ASP ILE ASP ASP ALA VAL ARG LYS SEQRES 6 A 66 LEU SEQRES 1 B 66 ALA MET PHE GLN ILE GLY LYS MET ARG TYR VAL SER VAL SEQRES 2 B 66 ARG ASP PHE LYS GLY LYS VAL LEU ILE ASP ILE ARG GLU SEQRES 3 B 66 TYR TRP MET ASP PRO GLU GLY GLU MET LYS PRO GLY ARG SEQRES 4 B 66 LYS GLY ILE SER LEU ASN PRO GLU GLN TRP SER GLN LEU SEQRES 5 B 66 LYS GLU GLN ILE SER ASP ILE ASP ASP ALA VAL ARG LYS SEQRES 6 B 66 LEU SEQRES 1 C 26 TYR GLY ALA LEU ASP MET ALA ASP PHE GLU PHE GLU GLN SEQRES 2 C 26 MET PHE THR ASP ALA LEU GLY ILE ASP GLU TYR GLY GLY HELIX 1 1 ASN A 105 ARG A 124 1 20 HELIX 2 2 ASN B 105 ARG B 124 1 20 HELIX 3 3 ASP C 469 GLU C 474 1 6 HELIX 4 4 GLU C 474 THR C 480 1 7 HELIX 5 5 ILE C 485 GLY C 489 5 5 SHEET 1 A 4 MET A 62 GLY A 66 0 SHEET 2 A 4 ARG A 69 PHE A 76 -1 O VAL A 71 N PHE A 63 SHEET 3 A 4 LYS A 79 MET A 89 -1 O LEU A 81 N ARG A 74 SHEET 4 A 4 MET A 95 SER A 103 -1 O LYS A 96 N TRP A 88 SHEET 1 B 4 MET B 62 GLN B 64 0 SHEET 2 B 4 ARG B 69 ASP B 75 -1 O VAL B 71 N PHE B 63 SHEET 3 B 4 VAL B 80 MET B 89 -1 O LEU B 81 N ARG B 74 SHEET 4 B 4 MET B 95 LEU B 104 -1 O LYS B 96 N TRP B 88 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