Header list of 2ett.pdb file
Complete list - r 9 2 Bytes
HEADER PROTEIN TRANSPORT 27-OCT-05 2ETT TITLE SOLUTION STRUCTURE OF HUMAN SORTING NEXIN 22 PX DOMAIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: SORTING NEXIN-22; COMPND 3 CHAIN: A; COMPND 4 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: SNX22; SOURCE 6 EXPRESSION_SYSTEM: CELL-FREE SYNTHESIS; SOURCE 7 OTHER_DETAILS: WHEAT GERM CELL-FREE, IN VITRO EXPRESSION KEYWDS PX DOMAIN, SORTING NEXIN 22, BC019655, SNX22_HUMAN, HS.157607, KEYWDS 2 STRUCTURAL GENOMICS, PROTEIN STRUCTURE INITIATIVE, PSI, CENTER FOR KEYWDS 3 EUKARYOTIC STRUCTURAL GENOMICS, CESG, PROTEIN TRANSPORT EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR J.SONG,Q.ZHAO,R.C.TYLER,M.S.LEE,C.L.NEWMAN,J.L.MARKLEY,CENTER FOR AUTHOR 2 EUKARYOTIC STRUCTURAL GENOMICS (CESG) REVDAT 5 09-MAR-22 2ETT 1 REMARK SEQADV REVDAT 4 24-FEB-09 2ETT 1 VERSN REVDAT 3 29-APR-08 2ETT 1 SOURCE REVDAT 2 21-AUG-07 2ETT 1 JRNL REVDAT 1 15-NOV-05 2ETT 0 JRNL AUTH J.SONG,K.Q.ZHAO,C.L.NEWMAN,D.A.VINAROV,J.L.MARKLEY JRNL TITL SOLUTION STRUCTURE OF HUMAN SORTING NEXIN 22. JRNL REF PROTEIN SCI. V. 16 807 2007 JRNL REFN ISSN 0961-8368 JRNL PMID 17400918 JRNL DOI 10.1110/PS.072752407 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR-NIH 2.9.3. REMARK 3 AUTHORS : G. MARIUS CLORE, JOHN KUSZEWSKI, CHARLES D. REMARK 3 SCHWIETERS, NICO TJANDRA. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 1885 NOE RESTRAINTS (801 INTRA, 449 SEQUENTIAL, 277 MEDIUM, REMARK 3 AND 358 LONG RANGE), 76 HBOND RESTRAINTS, AND 172 PHI AND REMARK 3 PSI DIHEDRAL ANGLE CONSTRAINTS. REMARK 4 REMARK 4 2ETT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-NOV-05. REMARK 100 THE DEPOSITION ID IS D_1000035083. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 202 MM REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 0.5 MM 13C,15N-LABELED BC019655, REMARK 210 10 MM BIS-TRIS, 100 MM NACL, 10 REMARK 210 MM DTT, 50 MM ARGININE REMARK 210 HYDROCHLORIDE, 50 MM SODIUM REMARK 210 GLUTAMATE, 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 1H,15N-HSQC; 1H,13C-HSQC; REMARK 210 HNCACB; CBCACONH; CCONH; HCCONH; REMARK 210 HBACONH; HNHA; HNCOCA; HCCH- REMARK 210 TOCSY; 13C-EDITED 1H,1H-NOESY; REMARK 210 15N-EDITED 1H,1H-NOESY 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 : VNMR 1.1, NMRPIPE 97.027.12.56., REMARK 210 SPARKY 3.72, CYANA 2.1, XPLOR- REMARK 210 NIH 2.9.3. REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS FOR REMARK 210 INITIAL STRUCTURE CALCULATION, REMARK 210 MOLECULAR DYNAMICS, SIMULATED REMARK 210 ANNEALING FOR FINAL STRUCTURE REMARK 210 REFINEMENT REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: ALL TRIPLE-RESONANCE AND NOESY SPECTRA WERE ACQUIRED REMARK 210 USING A CRYOGENIC PROBE. 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 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 LEU A 8 71.59 -102.05 REMARK 500 1 GLU A 20 21.34 -164.14 REMARK 500 1 GLN A 26 99.07 -49.53 REMARK 500 1 LEU A 65 -64.00 -91.43 REMARK 500 1 PRO A 69 -163.62 -78.10 REMARK 500 1 ASN A 102 -69.79 -149.58 REMARK 500 1 GLU A 104 -148.82 64.27 REMARK 500 1 ALA A 124 14.35 -152.09 REMARK 500 1 ASN A 126 -67.06 -105.36 REMARK 500 2 HIS A 3 111.43 -175.05 REMARK 500 2 HIS A 4 -53.11 -131.10 REMARK 500 2 GLU A 9 88.99 63.54 REMARK 500 2 GLU A 20 -85.53 -86.80 REMARK 500 2 PRO A 24 -159.70 -82.61 REMARK 500 2 GLN A 26 105.29 -51.68 REMARK 500 2 SER A 42 -41.42 66.73 REMARK 500 2 PRO A 69 -168.51 -73.02 REMARK 500 2 SER A 73 -154.51 -122.16 REMARK 500 2 PRO A 77 155.62 -39.21 REMARK 500 2 TRP A 79 -51.67 74.29 REMARK 500 2 ASN A 102 -64.34 -153.37 REMARK 500 2 GLU A 104 -81.30 66.98 REMARK 500 2 ARG A 114 61.47 65.61 REMARK 500 2 HIS A 117 98.63 71.41 REMARK 500 2 LYS A 123 88.84 -170.49 REMARK 500 3 GLU A 9 100.69 66.44 REMARK 500 3 GLU A 20 -20.19 -163.97 REMARK 500 3 PRO A 24 -164.26 -76.43 REMARK 500 3 GLN A 26 100.65 -48.49 REMARK 500 3 LYS A 30 168.82 66.67 REMARK 500 3 PRO A 69 -164.28 -78.52 REMARK 500 3 PRO A 77 150.03 -39.37 REMARK 500 3 ASN A 102 -49.90 -133.32 REMARK 500 3 GLU A 104 94.11 55.92 REMARK 500 3 VAL A 105 81.49 49.42 REMARK 500 3 ARG A 114 61.74 62.56 REMARK 500 3 HIS A 117 83.73 59.88 REMARK 500 3 THR A 120 105.65 71.17 REMARK 500 4 LEU A 10 114.52 -163.81 REMARK 500 4 PRO A 19 46.70 -80.03 REMARK 500 4 PRO A 24 -154.81 -88.89 REMARK 500 4 LYS A 30 111.78 80.59 REMARK 500 4 SER A 42 -4.08 72.59 REMARK 500 4 PRO A 69 -171.41 -68.24 REMARK 500 4 ARG A 82 -60.71 -136.36 REMARK 500 4 ASN A 102 -57.30 -146.78 REMARK 500 4 GLU A 104 -13.32 57.05 REMARK 500 4 VAL A 105 95.24 177.82 REMARK 500 4 PRO A 122 -168.42 -102.74 REMARK 500 5 HIS A 3 23.50 -142.51 REMARK 500 REMARK 500 THIS ENTRY HAS 245 RAMACHANDRAN 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 7 ARG A 51 0.07 SIDE CHAIN REMARK 500 20 ARG A 45 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: GO.33811 RELATED DB: TARGETDB DBREF 2ETT A 10 128 UNP Q96L94 SNX22_HUMAN 2 120 SEQADV 2ETT GLY A 1 UNP Q96L94 CLONING ARTIFACT SEQADV 2ETT HIS A 2 UNP Q96L94 EXPRESSION TAG SEQADV 2ETT HIS A 3 UNP Q96L94 EXPRESSION TAG SEQADV 2ETT HIS A 4 UNP Q96L94 EXPRESSION TAG SEQADV 2ETT HIS A 5 UNP Q96L94 EXPRESSION TAG SEQADV 2ETT HIS A 6 UNP Q96L94 EXPRESSION TAG SEQADV 2ETT HIS A 7 UNP Q96L94 EXPRESSION TAG SEQADV 2ETT LEU A 8 UNP Q96L94 CLONING ARTIFACT SEQADV 2ETT GLU A 9 UNP Q96L94 CLONING ARTIFACT SEQRES 1 A 128 GLY HIS HIS HIS HIS HIS HIS LEU GLU LEU GLU VAL HIS SEQRES 2 A 128 ILE PRO SER VAL GLY PRO GLU ALA GLU GLY PRO ARG GLN SEQRES 3 A 128 SER PRO GLU LYS SER HIS MET VAL PHE ARG VAL GLU VAL SEQRES 4 A 128 LEU CYS SER GLY ARG ARG HIS THR VAL PRO ARG ARG TYR SEQRES 5 A 128 SER GLU PHE HIS ALA LEU HIS LYS ARG ILE LYS LYS LEU SEQRES 6 A 128 TYR LYS VAL PRO ASP PHE PRO SER LYS ARG LEU PRO ASN SEQRES 7 A 128 TRP ARG THR ARG GLY LEU GLU GLN ARG ARG GLN GLY LEU SEQRES 8 A 128 GLU ALA TYR ILE GLN GLY ILE LEU TYR LEU ASN GLN GLU SEQRES 9 A 128 VAL PRO LYS GLU LEU LEU GLU PHE LEU ARG LEU ARG HIS SEQRES 10 A 128 PHE PRO THR ASP PRO LYS ALA SER ASN TRP GLY HELIX 1 1 TYR A 52 LYS A 64 1 13 HELIX 2 2 GLY A 83 ASN A 102 1 20 HELIX 3 3 PRO A 106 ARG A 114 1 9 SHEET 1 A 3 LEU A 10 GLY A 18 0 SHEET 2 A 3 VAL A 34 CYS A 41 -1 O ARG A 36 N SER A 16 SHEET 3 A 3 ARG A 44 ARG A 51 -1 O ARG A 50 N PHE A 35 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