Header list of 1fd6.pdb file
Complete list - v 3 2 Bytes
HEADER PROTEIN BINDING 19-JUL-00 1FD6 TITLE DELTA0: A COMPUTATIONALLY DESIGNED CORE VARIANT OF THE B1 DOMAIN OF TITLE 2 STREPTOCOCCAL PROTEIN G COMPND MOL_ID: 1; COMPND 2 MOLECULE: IMMUNOGLOBULIN G BINDING PROTEIN G; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: GB1_DELT0; COMPND 5 SYNONYM: IGG BINDING PROTEIN G; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP.; SOURCE 3 ORGANISM_TAXID: 1306; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS STREPTOCOCCAL PROTEIN G, PROTEIN DESIGN, BACKBONE DESIGN, CORE KEYWDS 2 SIDECHAIN PACKING, PROTEIN BINDING EXPDTA SOLUTION NMR NUMMDL 40 AUTHOR S.A.ROSS,C.A.SARISKY,A.SU,S.L.MAYO REVDAT 3 03-NOV-21 1FD6 1 REMARK SEQADV REVDAT 2 24-FEB-09 1FD6 1 VERSN REVDAT 1 19-SEP-01 1FD6 0 JRNL AUTH S.A.ROSS,C.A.SARISKY,A.SU,S.L.MAYO JRNL TITL DESIGNED PROTEIN G CORE VARIANTS FOLD TO NATIVE-LIKE JRNL TITL 2 STRUCTURES: SEQUENCE SELECTION BY ORBIT TOLERATES VARIATION JRNL TITL 3 IN BACKBONE SPECIFICATION. JRNL REF PROTEIN SCI. V. 10 450 2001 JRNL REFN ISSN 0961-8368 JRNL PMID 11266631 JRNL DOI 10.1110/PS.32501 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : VNMR 5.2F, 5.3B, 6.1B, X-PLOR 3.1 REMARK 3 AUTHORS : VARIAN ASSOCIATES (VNMR), BRUNGER (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1FD6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-AUG-00. REMARK 100 THE DEPOSITION ID IS D_1000011494. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : 50 MM SODIUM PHOSPHATE REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 3 MM PROTEIN IN 50 MM SODIUM REMARK 210 PHOSPHATE, PH 6.0 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; E-COSY; REMARK 210 TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : ANSIG 3.3, X-PLOR 3.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY AND SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES REMARK 210 WITH THE 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: 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: 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 ASN A 9 49.19 -95.38 REMARK 500 1 ILE A 40 71.32 -105.59 REMARK 500 1 ASP A 41 46.05 -95.40 REMARK 500 1 THR A 50 18.70 -141.31 REMARK 500 1 LYS A 51 90.35 50.31 REMARK 500 1 THR A 56 108.10 -160.26 REMARK 500 2 ASN A 9 47.25 -96.15 REMARK 500 2 ASP A 23 -177.85 -170.86 REMARK 500 2 ASP A 41 37.67 -98.76 REMARK 500 2 THR A 50 19.04 -147.79 REMARK 500 2 LYS A 51 94.56 51.60 REMARK 500 2 THR A 56 112.26 -160.79 REMARK 500 3 ASN A 9 47.79 -95.82 REMARK 500 3 ILE A 40 73.56 -118.72 REMARK 500 3 ASP A 41 43.20 -95.64 REMARK 500 3 THR A 50 25.11 -147.59 REMARK 500 3 LYS A 51 89.87 52.44 REMARK 500 4 ASN A 9 47.80 -97.65 REMARK 500 4 ASP A 23 -177.92 -172.35 REMARK 500 4 ILE A 40 62.84 -104.53 REMARK 500 4 THR A 50 20.72 -147.70 REMARK 500 4 LYS A 51 89.60 51.65 REMARK 500 4 THR A 56 110.75 -160.30 REMARK 500 5 ASN A 9 45.99 -98.01 REMARK 500 5 ASP A 23 -178.24 -171.01 REMARK 500 5 ILE A 40 63.39 -118.04 REMARK 500 5 THR A 50 18.43 -145.06 REMARK 500 5 LYS A 51 92.71 51.24 REMARK 500 5 THR A 56 109.05 -160.80 REMARK 500 6 ASN A 9 47.95 -95.57 REMARK 500 6 ILE A 40 75.47 -117.65 REMARK 500 6 ASP A 41 39.95 -98.36 REMARK 500 6 THR A 50 17.67 -147.15 REMARK 500 6 LYS A 51 87.00 50.55 REMARK 500 6 THR A 56 109.38 -160.64 REMARK 500 7 ASN A 9 48.91 -96.11 REMARK 500 7 ILE A 40 61.23 -110.64 REMARK 500 7 THR A 50 13.34 -142.75 REMARK 500 7 LYS A 51 90.74 50.08 REMARK 500 7 THR A 56 114.49 -162.31 REMARK 500 8 ASN A 9 47.58 -96.58 REMARK 500 8 THR A 50 18.21 -144.90 REMARK 500 8 LYS A 51 93.19 51.31 REMARK 500 8 THR A 56 108.04 -160.80 REMARK 500 9 ASN A 9 49.18 -96.93 REMARK 500 9 ILE A 40 74.58 -119.07 REMARK 500 9 ASP A 41 39.69 -97.78 REMARK 500 9 THR A 50 21.12 -147.65 REMARK 500 9 LYS A 51 90.83 50.27 REMARK 500 9 THR A 56 109.99 -160.84 REMARK 500 REMARK 500 THIS ENTRY HAS 213 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1FCL RELATED DB: PDB REMARK 900 DELTA1.5: A COMPUTATIONALLY DESIGNED CORE VARIANT OF THE B1 DOMAIN REMARK 900 OF STREPTOCOCCAL PROTEIN G REMARK 900 RELATED ID: 1GB1 RELATED DB: PDB REMARK 900 PROTEIN G (B1 DOMAIN) REMARK 900 RELATED ID: 1GB4 RELATED DB: PDB REMARK 900 HYPERTHERMOPHILIC VARIANT OF THE B1 DOMAIN FROM STREPTOCOCCAL REMARK 900 PROTEIN G DBREF 1FD6 A 2 57 UNP P19909 SPG2_STRSG 302 357 SEQADV 1FD6 MET A 1 UNP P19909 INITIATING METHIONINE SEQADV 1FD6 THR A 2 UNP P19909 ASP 302 ENGINEERED MUTATION SEQADV 1FD6 PHE A 4 UNP P19909 TYR 304 ENGINEERED MUTATION SEQADV 1FD6 ILE A 8 UNP P19909 LEU 308 ENGINEERED MUTATION SEQADV 1FD6 ILE A 40 UNP P19909 VAL 340 ENGINEERED MUTATION SEQRES 1 A 57 MET THR THR PHE LYS LEU ILE ILE ASN GLY LYS THR LEU SEQRES 2 A 57 LYS GLY GLU THR THR THR GLU ALA VAL ASP ALA ALA THR SEQRES 3 A 57 ALA GLU LYS VAL PHE LYS GLN TYR ALA ASN ASP ASN GLY SEQRES 4 A 57 ILE ASP GLY GLU TRP THR TYR ASP ASP ALA THR LYS THR SEQRES 5 A 57 PHE THR VAL THR GLU HELIX 1 1 ASP A 23 GLY A 39 1 17 SHEET 1 A 2 LYS A 5 ILE A 7 0 SHEET 2 A 2 GLU A 16 THR A 18 -1 O THR A 17 N LEU A 6 CRYST1 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 - v 3 2 Bytes