Header list of 2a0t.pdb file
Complete list - r 9 2 Bytes
HEADER TRANSFERASE 16-JUN-05 2A0T TITLE NMR STRUCTURE OF THE FHA1 DOMAIN OF RAD53 IN COMPLEX WITH A BIOLOGICAL TITLE 2 RELEVANT PHOSPHOPEPTIDE DERIVED FROM MADT1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE RAD53; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: N-TERMINAL FHA DOMAIN (FHA1); COMPND 5 SYNONYM: SERINE-PROTEIN KINASE 1; COMPND 6 EC: 2.7.1.37; COMPND 7 ENGINEERED: YES; COMPND 8 MOL_ID: 2; COMPND 9 MOLECULE: HYPOTHETICAL 73.8 KDA PROTEIN IN SAS3-SEC17 INTERGENIC COMPND 10 REGION, RESIDUES 301-310; COMPND 11 CHAIN: B; COMPND 12 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST; SOURCE 4 ORGANISM_TAXID: 4932; SOURCE 5 GENE: SPK1 OR RAD53; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PGEX-4T; SOURCE 11 MOL_ID: 2; SOURCE 12 SYNTHETIC: YES; SOURCE 13 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN SACCHAROMYCES SOURCE 14 CEREVISIAE (YEAST) KEYWDS FHA DOMAIN. RAD53, MDT1, PHOSPHOTHREONINE, PHOSPHOPROTEIN, KEYWDS 2 TRANSFERASE EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR A.MAHAJAN,C.YUAN,B.L.PIKE,J.HEIERHORST,C.-F.CHANG,M.-D.TSAI REVDAT 3 09-MAR-22 2A0T 1 REMARK SEQADV LINK REVDAT 2 24-FEB-09 2A0T 1 VERSN REVDAT 1 08-NOV-05 2A0T 0 JRNL AUTH A.MAHAJAN,C.YUAN,B.L.PIKE,J.HEIERHORST,C.-F.CHANG,M.-D.TSAI JRNL TITL FHA DOMAIN-LIGAND INTERACTIONS: IMPORTANCE OF INTEGRATING JRNL TITL 2 CHEMICAL AND BIOLOGICAL APPROACHES JRNL REF J.AM.CHEM.SOC. V. 127 14572 2005 JRNL REFN ISSN 0002-7863 JRNL PMID 16231900 JRNL DOI 10.1021/JA054538M REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.YUAN,S.YONGKIETTRAKUL,I.-J.L.BYEON,S.ZHOU,M.-D.TSAI REMARK 1 TITL SOLUTION STRUCTURES OF TWO FHA1-PHOSPHOTHREONINE PEPTIDE REMARK 1 TITL 2 COMPLEXES PROVIDE INSIGHT INTO THE STRUCTURAL BASIS OF THE REMARK 1 TITL 3 LIGAND SPECIFICITY OF FHA1 FROM YEAST RAD53 REMARK 1 REF J.MOL.BIOL. V. 314 563 2001 REMARK 1 REFN ISSN 0022-2836 REMARK 1 PMID 11846567 REMARK 1 DOI 10.1006/JMBI.2001.5140 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 3.5, CNS 1.1 REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER ET AL. (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE COMPLEX STRUCTURES ARE GENERATED REMARK 3 USING A TOTAL OF 2524 NMR CONSTRAINTS INCLUDING CONSTRAINTS IN REMARK 3 THIS PDB FILE AND CONSTRAINTS OF FREE FHA1 IN PDB ACCESS CODE REMARK 3 1K3J REMARK 4 REMARK 4 2A0T COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-JUN-05. REMARK 100 THE DEPOSITION ID IS D_1000033349. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 10 MM SODIUM PHOSPHATE, 1 MM REMARK 210 DTT, AND 1 MM EDTA REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.5 MM FHA1 U-13C, 15N, ~0.8 MM REMARK 210 PEPTIDE, 10 MM SODIUM PHOSPHATE REMARK 210 BUFFER (PH 6.5), 1 MM DTT,1 MM REMARK 210 EDTA, 90% H2O, 10% D2O; 0.5 MM REMARK 210 FHA1 U-13C, 15N, ~0.8 MM PEPTIDE, REMARK 210 10 MM SODIUM PHOSPHATE BUFFER REMARK 210 (PH 6.5), 1 MM DTT, 1 MM EDTA, REMARK 210 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D 13C-EDITED 13C/15N-FILTERED REMARK 210 NOESY; 3D 13C/15N-FILTERED, 13C- REMARK 210 EDITED NOESY; 3D_13C-SEPARATED_ REMARK 210 NOESY; 2D 13C/15N-FILTERED NOESY; REMARK 210 2D 13C/15N-FILTERED TOCSY; 2D REMARK 210 13C/15N-FILTERED COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ; 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX; DMX; AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE, NMRVIEW 5, CNS 1.1 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE REMARK 210 COVALENT GEOMETRY, STRUCTURES REMARK 210 WITH THE LEAST RESTRAINT REMARK 210 VIOLATIONS, STRUCTURES WITH THE REMARK 210 LOWEST 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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 H TRP A 66 O ILE A 91 1.57 REMARK 500 H PHE A 68 O PHE A 89 1.58 REMARK 500 O VAL A 132 H LEU A 141 1.58 REMARK 500 O ARG A 35 H PHE A 146 1.59 REMARK 500 H GLN A 90 O ASN A 102 1.59 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 THR A 15 -70.83 -145.25 REMARK 500 1 ASN A 31 37.74 -179.73 REMARK 500 1 GLN A 42 -43.32 -146.92 REMARK 500 1 SER A 61 -175.55 60.32 REMARK 500 1 ASN A 80 92.30 -64.78 REMARK 500 1 GLU A 95 -166.95 58.41 REMARK 500 1 ASN A 98 174.76 61.86 REMARK 500 1 ILE A 104 24.50 -145.58 REMARK 500 1 ASN A 119 33.57 35.10 REMARK 500 1 ASP A 128 171.27 -53.81 REMARK 500 1 ASP A 161 31.12 -162.47 REMARK 500 1 PRO B 167 -168.47 -74.65 REMARK 500 1 ASP B 168 105.82 -169.73 REMARK 500 1 ILE B 172 156.91 49.88 REMARK 500 2 THR A 15 -44.21 -165.44 REMARK 500 2 ASN A 31 38.99 176.77 REMARK 500 2 VAL A 33 -61.68 -93.55 REMARK 500 2 GLN A 42 -40.05 -171.51 REMARK 500 2 ILE A 62 155.47 56.45 REMARK 500 2 LYS A 63 -64.19 -120.67 REMARK 500 2 ILE A 104 24.22 -144.69 REMARK 500 2 ASN A 119 34.60 34.93 REMARK 500 2 ASP A 128 170.70 -50.83 REMARK 500 2 ASP A 161 94.80 59.69 REMARK 500 2 PRO B 167 -175.56 -67.25 REMARK 500 2 ASP B 168 138.76 -172.44 REMARK 500 3 ASN A 31 39.41 176.00 REMARK 500 3 VAL A 33 -60.84 -92.62 REMARK 500 3 GLN A 42 -45.44 -144.09 REMARK 500 3 LYS A 63 -62.96 -124.72 REMARK 500 3 ILE A 104 24.03 -143.62 REMARK 500 3 ASN A 119 33.89 35.94 REMARK 500 3 ASP A 128 172.00 -54.50 REMARK 500 3 ASP B 168 58.20 -92.35 REMARK 500 3 GLU B 171 79.28 -156.51 REMARK 500 3 ILE B 172 156.56 50.15 REMARK 500 4 ASN A 31 38.19 179.09 REMARK 500 4 VAL A 33 -60.31 -91.92 REMARK 500 4 GLN A 42 -43.96 -146.08 REMARK 500 4 SER A 61 30.42 -98.16 REMARK 500 4 ILE A 62 140.12 -171.25 REMARK 500 4 LYS A 63 -53.22 -132.61 REMARK 500 4 LEU A 78 -70.19 -73.19 REMARK 500 4 ASN A 80 55.32 179.81 REMARK 500 4 ASP A 96 -167.50 59.80 REMARK 500 4 ILE A 104 35.86 -149.67 REMARK 500 4 ASN A 119 33.42 35.65 REMARK 500 4 ASP A 128 -177.96 -59.87 REMARK 500 4 ASN A 158 -173.41 44.81 REMARK 500 4 ARG A 162 96.74 60.48 REMARK 500 REMARK 500 THIS ENTRY HAS 291 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL DBREF 2A0T A 14 164 UNP P22216 RAD53_YEAST 14 164 DBREF 2A0T B 165 174 UNP P34217 YBF1_YEAST 301 310 SEQADV 2A0T TPO B 169 UNP P34217 THR 305 MODIFIED RESIDUE SEQRES 1 A 151 ALA THR GLN ARG PHE LEU ILE GLU LYS PHE SER GLN GLU SEQRES 2 A 151 GLN ILE GLY GLU ASN ILE VAL CYS ARG VAL ILE CYS THR SEQRES 3 A 151 THR GLY GLN ILE PRO ILE ARG ASP LEU SER ALA ASP ILE SEQRES 4 A 151 SER GLN VAL LEU LYS GLU LYS ARG SER ILE LYS LYS VAL SEQRES 5 A 151 TRP THR PHE GLY ARG ASN PRO ALA CYS ASP TYR HIS LEU SEQRES 6 A 151 GLY ASN ILE SER ARG LEU SER ASN LYS HIS PHE GLN ILE SEQRES 7 A 151 LEU LEU GLY GLU ASP GLY ASN LEU LEU LEU ASN ASP ILE SEQRES 8 A 151 SER THR ASN GLY THR TRP LEU ASN GLY GLN LYS VAL GLU SEQRES 9 A 151 LYS ASN SER ASN GLN LEU LEU SER GLN GLY ASP GLU ILE SEQRES 10 A 151 THR VAL GLY VAL GLY VAL GLU SER ASP ILE LEU SER LEU SEQRES 11 A 151 VAL ILE PHE ILE ASN ASP LYS PHE LYS GLN CYS LEU GLU SEQRES 12 A 151 GLN ASN LYS VAL ASP ARG ILE ARG SEQRES 1 B 10 ASN ASP PRO ASP TPO LEU GLU ILE TYR SER MODRES 2A0T TPO B 169 THR PHOSPHOTHREONINE HET TPO B 169 17 HETNAM TPO PHOSPHOTHREONINE HETSYN TPO PHOSPHONOTHREONINE FORMUL 2 TPO C4 H10 N O6 P HELIX 1 1 THR A 15 GLN A 25 1 11 HELIX 2 2 ASP A 51 GLU A 58 1 8 HELIX 3 3 ASN A 148 ASN A 158 1 11 SHEET 1 A 6 ARG A 46 SER A 49 0 SHEET 2 A 6 ILE A 32 ILE A 37 -1 N CYS A 34 O LEU A 48 SHEET 3 A 6 LEU A 141 ILE A 147 -1 O VAL A 144 N ILE A 37 SHEET 4 A 6 GLU A 129 VAL A 132 -1 N VAL A 132 O LEU A 141 SHEET 5 A 6 THR A 109 LEU A 111 -1 N TRP A 110 O THR A 131 SHEET 6 A 6 GLN A 114 LYS A 115 -1 O GLN A 114 N LEU A 111 SHEET 1 B 5 TYR A 76 HIS A 77 0 SHEET 2 B 5 ILE A 62 GLY A 69 1 N THR A 67 O TYR A 76 SHEET 3 B 5 PHE A 89 GLY A 94 -1 O PHE A 89 N PHE A 68 SHEET 4 B 5 LEU A 99 ASP A 103 -1 O ASN A 102 N GLN A 90 SHEET 5 B 5 ASN A 121 LEU A 123 -1 O GLN A 122 N LEU A 101 LINK C ASP B 168 N TPO B 169 1555 1555 1.33 LINK C TPO B 169 N LEU B 170 1555 1555 1.33 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