Header list of 1i1s.pdb file
Complete list - b 23 2 Bytes
HEADER TRANSCRIPTION 02-FEB-01 1I1S TITLE SOLUTION STRUCTURE OF THE TRANSCRIPTIONAL ACTIVATION DOMAIN OF THE TITLE 2 BACTERIOPHAGE T4 PROTEIN MOTA COMPND MOL_ID: 1; COMPND 2 MOLECULE: MOTA; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: N-TERMINAL DOMAIN, RESIDUES 1-96; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T4; SOURCE 3 ORGANISM_TAXID: 10665; SOURCE 4 GENE: MOTA; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET3C KEYWDS MOTNF, COILED-COIL, CRYSTAL PACKING, TRANSCRIPTION EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR N.LI,W.ZHANG,S.W.WHITE,R.W.KRIWACKI REVDAT 5 23-FEB-22 1I1S 1 REMARK REVDAT 4 24-FEB-09 1I1S 1 VERSN REVDAT 3 01-APR-03 1I1S 1 JRNL REVDAT 2 18-APR-01 1I1S 1 JRNL REVDAT 1 14-FEB-01 1I1S 0 JRNL AUTH N.LI,W.ZHANG,S.W.WHITE,R.W.KRIWACKI JRNL TITL SOLUTION STRUCTURE OF THE TRANSCRIPTIONAL ACTIVATION DOMAIN JRNL TITL 2 OF THE BACTERIOPHAGE T4 PROTEIN, MOTA. JRNL REF BIOCHEMISTRY V. 40 4293 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11284685 JRNL DOI 10.1021/BI0028284 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : FELIX 98, X-PLOR 98 REMARK 3 AUTHORS : MSI (FELIX), BRUNGER (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON 3186 NOE REMARK 3 -DERIVED DISTANCE CONSTRAINTS, 64 DIHEDRAL ANGLE RESTRAINTS, 152 REMARK 3 DISTANCE RESTRAINTS FROM HYDROGEN BONDS. REMARK 4 REMARK 4 1I1S COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-FEB-01. REMARK 100 THE DEPOSITION ID IS D_1000012796. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 301; 301 REMARK 210 PH : 6.5; 6.5 REMARK 210 IONIC STRENGTH : 200 MM POTASSIUM PHOSPHATE; 200 REMARK 210 MM POTASSIUM PHOSPHATE REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 2MM MOTNF U-15N; 2MM MOTNF U REMARK 210 -13C,15N REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C REMARK 210 -SEPARATED_NOESY; HNHA REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 98, X-PLOR 98 REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR REMARK 210 DYNAMICS, TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 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: 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 H ASN A 16 HG1 THR A 19 1.34 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 SER A 2 158.93 71.19 REMARK 500 1 ASN A 12 68.05 105.52 REMARK 500 1 VAL A 14 -61.78 -94.05 REMARK 500 1 ILE A 32 -161.06 -50.46 REMARK 500 1 LEU A 44 -66.04 -95.14 REMARK 500 1 ASP A 67 62.18 -150.14 REMARK 500 1 ALA A 91 81.87 59.91 REMARK 500 1 LEU A 94 -55.89 -153.13 REMARK 500 1 LEU A 95 -62.61 -127.89 REMARK 500 2 SER A 2 -69.39 -167.72 REMARK 500 2 ASN A 12 64.49 107.82 REMARK 500 2 VAL A 14 -61.29 -97.43 REMARK 500 2 ASN A 16 -156.07 -90.99 REMARK 500 2 ILE A 32 -162.24 -50.90 REMARK 500 2 ASP A 67 61.00 -150.10 REMARK 500 2 ALA A 91 82.94 56.58 REMARK 500 2 LEU A 94 -52.01 -134.19 REMARK 500 3 ASN A 12 63.72 109.33 REMARK 500 3 VAL A 14 -61.63 -97.44 REMARK 500 3 ASN A 16 -159.18 -95.42 REMARK 500 3 ILE A 32 -161.22 -51.85 REMARK 500 3 LEU A 44 -68.50 -96.96 REMARK 500 3 LEU A 61 97.95 -161.11 REMARK 500 3 ALA A 91 82.92 55.34 REMARK 500 3 LEU A 94 -57.90 -151.74 REMARK 500 3 LEU A 95 -63.94 -163.00 REMARK 500 4 SER A 2 173.34 64.34 REMARK 500 4 ASN A 12 63.68 109.45 REMARK 500 4 VAL A 14 -62.39 -97.31 REMARK 500 4 ASN A 16 -159.35 -93.44 REMARK 500 4 ILE A 32 -161.40 -52.26 REMARK 500 4 LEU A 44 -69.05 -98.15 REMARK 500 4 LEU A 61 97.63 -160.15 REMARK 500 4 ASP A 67 62.28 -150.04 REMARK 500 4 GLU A 89 -61.32 -100.44 REMARK 500 4 ALA A 91 84.26 66.01 REMARK 500 4 GLU A 93 77.82 -63.04 REMARK 500 4 LEU A 95 -59.94 -135.45 REMARK 500 5 ASN A 12 64.81 108.50 REMARK 500 5 VAL A 14 -61.83 -96.88 REMARK 500 5 ASN A 16 -156.71 -91.90 REMARK 500 5 ILE A 32 -160.75 -51.62 REMARK 500 5 ASP A 67 63.87 -150.02 REMARK 500 5 ALA A 91 83.60 64.56 REMARK 500 5 GLU A 93 77.18 -64.50 REMARK 500 6 SER A 2 -176.17 62.85 REMARK 500 6 ASN A 12 -25.32 177.53 REMARK 500 6 VAL A 14 -64.67 -96.98 REMARK 500 6 ILE A 32 -160.72 -51.19 REMARK 500 6 LEU A 61 97.86 -160.10 REMARK 500 REMARK 500 THIS ENTRY HAS 183 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 MET A 1 SER A 2 1 116.56 REMARK 500 SER A 2 LYS A 3 1 -119.52 REMARK 500 ASN A 16 GLU A 17 1 150.00 REMARK 500 PHE A 31 ILE A 32 1 134.86 REMARK 500 ILE A 32 THR A 33 1 139.66 REMARK 500 VAL A 40 HIS A 41 1 -145.39 REMARK 500 HIS A 41 PRO A 42 1 144.07 REMARK 500 LYS A 59 GLY A 60 1 -122.11 REMARK 500 GLY A 60 LEU A 61 1 70.31 REMARK 500 LEU A 61 VAL A 62 1 105.18 REMARK 500 SER A 65 GLY A 66 1 -125.51 REMARK 500 GLY A 66 ASP A 67 1 72.84 REMARK 500 ASP A 67 GLY A 68 1 134.83 REMARK 500 PRO A 92 GLU A 93 1 -95.76 REMARK 500 GLU A 93 LEU A 94 1 -140.62 REMARK 500 MET A 1 SER A 2 2 -142.10 REMARK 500 ASN A 16 GLU A 17 2 147.32 REMARK 500 PHE A 31 ILE A 32 2 136.50 REMARK 500 ILE A 32 THR A 33 2 141.69 REMARK 500 HIS A 41 PRO A 42 2 126.63 REMARK 500 PRO A 42 ASP A 43 2 -144.79 REMARK 500 LYS A 59 GLY A 60 2 -121.87 REMARK 500 GLY A 60 LEU A 61 2 69.97 REMARK 500 LEU A 61 VAL A 62 2 107.12 REMARK 500 SER A 65 GLY A 66 2 -125.64 REMARK 500 GLY A 66 ASP A 67 2 72.59 REMARK 500 ASP A 67 GLY A 68 2 136.57 REMARK 500 PRO A 92 GLU A 93 2 -91.84 REMARK 500 LEU A 95 LYS A 96 2 -114.03 REMARK 500 ASN A 16 GLU A 17 3 149.27 REMARK 500 PHE A 31 ILE A 32 3 134.54 REMARK 500 ILE A 32 THR A 33 3 139.88 REMARK 500 HIS A 41 PRO A 42 3 129.74 REMARK 500 LYS A 59 GLY A 60 3 -121.71 REMARK 500 GLY A 60 LEU A 61 3 69.08 REMARK 500 LEU A 61 VAL A 62 3 107.71 REMARK 500 SER A 65 GLY A 66 3 -134.30 REMARK 500 GLY A 66 ASP A 67 3 66.12 REMARK 500 ASP A 67 GLY A 68 3 -148.66 REMARK 500 PRO A 92 GLU A 93 3 -84.85 REMARK 500 GLU A 93 LEU A 94 3 -149.45 REMARK 500 LEU A 95 LYS A 96 3 129.96 REMARK 500 LYS A 3 VAL A 4 4 -140.33 REMARK 500 ASN A 16 GLU A 17 4 145.95 REMARK 500 PHE A 31 ILE A 32 4 135.62 REMARK 500 ILE A 32 THR A 33 4 138.72 REMARK 500 HIS A 41 PRO A 42 4 129.39 REMARK 500 LYS A 59 GLY A 60 4 -122.37 REMARK 500 GLY A 60 LEU A 61 4 68.79 REMARK 500 LEU A 61 VAL A 62 4 104.61 REMARK 500 REMARK 500 THIS ENTRY HAS 282 NON CIS, NON-TRANS OMEGA 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 1 ARG A 38 0.29 SIDE CHAIN REMARK 500 2 ARG A 38 0.29 SIDE CHAIN REMARK 500 3 ARG A 38 0.28 SIDE CHAIN REMARK 500 4 ARG A 38 0.30 SIDE CHAIN REMARK 500 5 ARG A 38 0.31 SIDE CHAIN REMARK 500 6 ARG A 38 0.24 SIDE CHAIN REMARK 500 7 ARG A 38 0.24 SIDE CHAIN REMARK 500 7 TYR A 86 0.07 SIDE CHAIN REMARK 500 8 ARG A 38 0.31 SIDE CHAIN REMARK 500 9 ARG A 38 0.27 SIDE CHAIN REMARK 500 9 TYR A 86 0.09 SIDE CHAIN REMARK 500 10 ARG A 38 0.29 SIDE CHAIN REMARK 500 11 ARG A 38 0.25 SIDE CHAIN REMARK 500 12 ARG A 38 0.28 SIDE CHAIN REMARK 500 13 ARG A 38 0.23 SIDE CHAIN REMARK 500 14 ARG A 38 0.32 SIDE CHAIN REMARK 500 15 ARG A 38 0.30 SIDE CHAIN REMARK 500 16 ARG A 38 0.24 SIDE CHAIN REMARK 500 17 ARG A 38 0.31 SIDE CHAIN REMARK 500 18 ARG A 38 0.31 SIDE CHAIN REMARK 500 19 ARG A 38 0.28 SIDE CHAIN REMARK 500 20 ARG A 38 0.25 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BJA RELATED DB: PDB REMARK 900 CRYSTAL STRUCTURE OF THE TRANSCRIPTIONAL ACTIVATION DOMAIN OF THE REMARK 900 PHAGE T4 TRANSCRIPTION FACTOR MOTA DBREF 1I1S A 1 96 UNP P22915 MOTA_BPT4 1 96 SEQRES 1 A 96 MET SER LYS VAL THR TYR ILE ILE LYS ALA SER ASN ASP SEQRES 2 A 96 VAL LEU ASN GLU LYS THR ALA THR ILE LEU ILE THR ILE SEQRES 3 A 96 ALA LYS LYS ASP PHE ILE THR ALA ALA GLU VAL ARG GLU SEQRES 4 A 96 VAL HIS PRO ASP LEU GLY ASN ALA VAL VAL ASN SER ASN SEQRES 5 A 96 ILE GLY VAL LEU ILE LYS LYS GLY LEU VAL GLU LYS SER SEQRES 6 A 96 GLY ASP GLY LEU ILE ILE THR GLY GLU ALA GLN ASP ILE SEQRES 7 A 96 ILE SER ASN ALA ALA THR LEU TYR ALA GLN GLU ASN ALA SEQRES 8 A 96 PRO GLU LEU LEU LYS HELIX 1 1 LYS A 3 ASN A 12 1 10 HELIX 2 2 ASN A 16 LYS A 29 1 14 HELIX 3 3 THR A 33 HIS A 41 1 9 HELIX 4 4 GLY A 45 GLY A 60 1 16 HELIX 5 5 THR A 72 ASN A 90 1 19 SHEET 1 A 2 GLU A 63 SER A 65 0 SHEET 2 A 2 GLY A 68 ILE A 70 -1 O GLY A 68 N SER A 65 CISPEP 1 GLY A 45 ASN A 46 11 7.25 CISPEP 2 GLY A 45 ASN A 46 12 28.49 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 - b 23 2 Bytes