Header list of 1s3a.pdb file
Complete list - r 2 2 Bytes
HEADER OXIDOREDUCTASE 13-JAN-04 1S3A TITLE NMR SOLUTION STRUCTURE OF SUBUNIT B8 FROM HUMAN NADH-UBIQUINONE TITLE 2 OXIDOREDUCTASE COMPLEX I (CI-B8) COMPND MOL_ID: 1; COMPND 2 MOLECULE: NADH-UBIQUINONE OXIDOREDUCTASE B8 SUBUNIT; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: COMPLEX I-B8, CI-B8; COMPND 5 EC: 1.6.5.3, 1.6.99.3; COMPND 6 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: NDUFA2; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PDEST17 KEYWDS CI-B8, NDUFA2, COMPLEX I, OXIDOREDUCTASE EXPDTA SOLUTION NMR NUMMDL 19 AUTHOR C.BROCKMANN,A.DIEHL,K.REHBEIN,R.KUHNE,H.OSCHKINAT REVDAT 3 02-MAR-22 1S3A 1 REMARK SEQADV REVDAT 2 24-FEB-09 1S3A 1 VERSN REVDAT 1 25-JAN-05 1S3A 0 JRNL AUTH C.BROCKMANN,A.DIEHL,K.REHBEIN,H.STRAUSS,P.SCHMIEDER,B.KORN, JRNL AUTH 2 R.KUHNE,H.OSCHKINAT JRNL TITL THE OXIDIZED SUBUNIT B8 FROM HUMAN COMPLEX I ADOPTS A JRNL TITL 2 THIOREDOXIN FOLD. JRNL REF STRUCTURE V. 12 1645 2004 JRNL REFN ISSN 0969-2126 JRNL PMID 15341729 JRNL DOI 10.1016/J.STR.2004.06.021 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 3.1, CNS 1.0 REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER, A. (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1S3A COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-JAN-04. REMARK 100 THE DEPOSITION ID IS D_1000021312. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : 20MM PHOSPHATE, 50MM NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : U-15N, 90% H2O, 10% D2O; U-15N, REMARK 210 U-13C, 90% H2O, 10% D2O; U-15N, REMARK 210 U-13C, 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C REMARK 210 -SEPARATED_NOESY; 2D NOESY; 3D_ REMARK 210 13C_METHYL_SELECTIVE_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : DMX; DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : SPARKY 3.10, CYANA REMARK 210 METHOD USED : SIMULATED ANEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 400 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19 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: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR REMARK 210 SPECTROSCOPY. 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 MODELS 1-19 REMARK 465 RES C SSSEQI REMARK 465 LYS A -2 REMARK 465 ALA A -1 REMARK 465 GLY A 0 REMARK 465 MET A 1 REMARK 465 ALA A 2 REMARK 465 ALA A 3 REMARK 465 ALA A 4 REMARK 465 ALA A 5 REMARK 465 ALA A 6 REMARK 465 SER A 7 REMARK 465 ARG A 8 REMARK 465 GLY A 9 REMARK 465 VAL A 10 REMARK 465 GLY A 11 REMARK 465 ALA A 12 REMARK 465 LYS A 13 REMARK 465 LEU A 14 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 HE3 TRP A 66 HB3 ASN A 76 1.24 REMARK 500 HZ3 TRP A 66 HD21 ASN A 76 1.25 REMARK 500 HB1 ALA A 67 HB THR A 75 1.27 REMARK 500 HB2 SER A 30 HD21 ASN A 80 1.33 REMARK 500 HA VAL A 94 HB2 LYS A 98 1.33 REMARK 500 REMARK 500 REMARK: NULL 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 PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 19 PRO A 28 C - N - CA ANGL. DEV. = 10.6 DEGREES 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 23 -98.64 -108.82 REMARK 500 1 CYS A 24 170.41 73.93 REMARK 500 1 ARG A 26 -59.19 -155.12 REMARK 500 1 PRO A 28 117.14 -27.05 REMARK 500 1 TYR A 41 -72.88 -41.49 REMARK 500 1 CYS A 58 123.03 -23.34 REMARK 500 1 SER A 59 -42.51 -151.26 REMARK 500 1 ASP A 60 -132.91 -143.70 REMARK 500 1 VAL A 61 -73.10 -59.83 REMARK 500 1 GLN A 62 -83.01 -166.66 REMARK 500 1 PRO A 78 106.23 -46.04 REMARK 500 2 ARG A 26 -67.89 -141.20 REMARK 500 2 PRO A 28 103.52 -34.77 REMARK 500 2 GLU A 38 -61.20 -106.15 REMARK 500 2 ASP A 50 33.46 -87.18 REMARK 500 2 SER A 59 -0.23 -144.61 REMARK 500 2 ASP A 60 -92.04 -145.63 REMARK 500 2 VAL A 61 -79.81 -83.75 REMARK 500 2 GLN A 62 -80.41 -165.92 REMARK 500 2 PRO A 78 105.42 -50.57 REMARK 500 2 LYS A 98 -69.09 -101.67 REMARK 500 3 LEU A 23 -129.10 -110.50 REMARK 500 3 CYS A 24 82.62 75.16 REMARK 500 3 ARG A 26 -48.59 -163.35 REMARK 500 3 PRO A 28 104.06 -31.56 REMARK 500 3 GLU A 38 -61.87 -104.24 REMARK 500 3 ASP A 50 44.45 -86.08 REMARK 500 3 GLN A 62 -62.47 -177.31 REMARK 500 3 PRO A 63 75.76 -105.72 REMARK 500 3 PRO A 78 106.91 -50.52 REMARK 500 4 GLN A 25 46.03 -144.76 REMARK 500 4 SER A 27 -169.43 -105.95 REMARK 500 4 PRO A 28 101.91 -22.12 REMARK 500 4 GLU A 38 -61.96 -103.27 REMARK 500 4 TYR A 41 -73.30 -41.84 REMARK 500 4 CYS A 58 -148.89 52.81 REMARK 500 4 SER A 59 -5.35 91.69 REMARK 500 4 ASP A 60 -139.09 -147.96 REMARK 500 4 GLN A 62 -75.28 -168.09 REMARK 500 4 PRO A 63 78.56 -107.36 REMARK 500 4 THR A 75 148.86 -173.11 REMARK 500 5 CYS A 24 -176.29 170.76 REMARK 500 5 ARG A 26 -62.27 -133.47 REMARK 500 5 SER A 27 -162.37 -110.95 REMARK 500 5 PRO A 28 88.84 -18.21 REMARK 500 5 GLU A 38 -61.92 -105.44 REMARK 500 5 TYR A 41 -72.43 -35.83 REMARK 500 5 ASP A 50 38.87 -84.83 REMARK 500 5 CYS A 58 -87.01 35.82 REMARK 500 5 SER A 59 -68.92 73.32 REMARK 500 REMARK 500 THIS ENTRY HAS 188 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 4 ARG A 34 0.09 SIDE CHAIN REMARK 500 4 ARG A 68 0.10 SIDE CHAIN REMARK 500 8 ARG A 40 0.09 SIDE CHAIN REMARK 500 9 ARG A 68 0.08 SIDE CHAIN REMARK 500 11 ARG A 26 0.08 SIDE CHAIN REMARK 500 11 ARG A 68 0.09 SIDE CHAIN REMARK 500 14 ARG A 20 0.09 SIDE CHAIN REMARK 500 14 ARG A 89 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1S3A A 1 99 UNP O43678 NI8M_HUMAN 0 98 SEQADV 1S3A LYS A -2 UNP O43678 CLONING ARTIFACT SEQADV 1S3A ALA A -1 UNP O43678 CLONING ARTIFACT SEQADV 1S3A GLY A 0 UNP O43678 CLONING ARTIFACT SEQRES 1 A 102 LYS ALA GLY MET ALA ALA ALA ALA ALA SER ARG GLY VAL SEQRES 2 A 102 GLY ALA LYS LEU GLY LEU ARG GLU ILE ARG ILE HIS LEU SEQRES 3 A 102 CYS GLN ARG SER PRO GLY SER GLN GLY VAL ARG ASP PHE SEQRES 4 A 102 ILE GLU LYS ARG TYR VAL GLU LEU LYS LYS ALA ASN PRO SEQRES 5 A 102 ASP LEU PRO ILE LEU ILE ARG GLU CYS SER ASP VAL GLN SEQRES 6 A 102 PRO LYS LEU TRP ALA ARG TYR ALA PHE GLY GLN GLU THR SEQRES 7 A 102 ASN VAL PRO LEU ASN ASN PHE SER ALA ASP GLN VAL THR SEQRES 8 A 102 ARG ALA LEU GLU ASN VAL LEU SER GLY LYS ALA HELIX 1 1 SER A 30 ARG A 40 1 11 HELIX 2 2 ARG A 40 ASN A 48 1 9 HELIX 3 3 SER A 83 LYS A 98 1 16 SHEET 1 A 4 ILE A 53 ARG A 56 0 SHEET 2 A 4 LEU A 16 HIS A 22 1 N ILE A 21 O ARG A 56 SHEET 3 A 4 LYS A 64 TYR A 69 -1 O ARG A 68 N GLU A 18 SHEET 4 A 4 GLU A 74 PRO A 78 -1 O THR A 75 N ALA A 67 SSBOND 1 CYS A 24 CYS A 58 1555 1555 2.03 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 2 2 Bytes