Header list of 1u3n.pdb file
Complete list - r 2 2 Bytes
HEADER UNKNOWN FUNCTION 22-JUL-04 1U3N
TITLE A SOD-LIKE PROTEIN FROM B. SUBTILIS, UNSTRUCTURED IN SOLUTION, BECOMES
TITLE 2 ORDERED IN THE CRYSTAL: IMPLICATIONS FOR FUNCTION AND FOR
TITLE 3 FIBRILLOGENESIS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HYPOTHETICAL SUPEROXIDE DISMUTASE-LIKE PROTEIN YOJM;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: SOD-LIKE;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;
SOURCE 3 ORGANISM_TAXID: 1423;
SOURCE 4 GENE: YOJM, BSU19400;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: TOPP1;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PBR322;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PPMSOD159
KEYWDS SOD-LIKE; BACILLUS SUBTILIS; BSSOD; SOLUTION STRUCTURE; NMR;
KEYWDS 2 METALLOPROTEIN, UNKNOWN FUNCTION
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR L.BANCI,I.BERTINI,V.CALDERONE,F.CRAMARO,R.DEL CONTE,A.FANTONI,
AUTHOR 2 S.MANGANI,A.QUATTRONE,M.S.VIEZZOLI
REVDAT 4 02-MAR-22 1U3N 1 REMARK
REVDAT 3 24-FEB-09 1U3N 1 VERSN
REVDAT 2 07-JUN-05 1U3N 1 JRNL
REVDAT 1 03-MAY-05 1U3N 0
JRNL AUTH L.BANCI,I.BERTINI,V.CALDERONE,F.CRAMARO,R.DEL CONTE,
JRNL AUTH 2 A.FANTONI,S.MANGANI,A.QUATTRONE,M.S.VIEZZOLI
JRNL TITL A PROKARYOTIC SUPEROXIDE DISMUTASE PARALOG LACKING TWO CU
JRNL TITL 2 LIGANDS: FROM LARGELY UNSTRUCTURED IN SOLUTION TO ORDERED IN
JRNL TITL 3 THE CRYSTAL.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 102 7541 2005
JRNL REFN ISSN 0027-8424
JRNL PMID 15897454
JRNL DOI 10.1073/PNAS.0502450102
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CALIBA, DYANA
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1U3N COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-AUG-04.
REMARK 100 THE DEPOSITION ID IS D_1000023203.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 284
REMARK 210 PH : 7.4; 7.4
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 15N LABELLED BSSOD ABOUT 1.5MM;
REMARK 210 15N, 13C LABELLED BSSOD ABOUT
REMARK 210 1.5MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : CBCANH, CBCA(CO)NH, HNCO,
REMARK 210 HN(CA)CO, CCC(CO)NH, 13C-HSQC,
REMARK 210 H(C)CH-TOCSY, (H)CCH-TOCSY, 13C-
REMARK 210 NOESY-HSQC; 15N-HSQC, 15N-
REMARK 210 CLEANEX, HNHA, HNHB, 15N-HSQC-
REMARK 210 NOESY, NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 800 MHZ; 700
REMARK 210 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR, PROCHECK
REMARK 210 METHOD USED : THE STRUCTURE OF SOD-LIKE FROM
REMARK 210 BACILLUS SUBTILIS WAS DETERMINED
REMARK 210 USING TRIPLE RESONANCE THREE-
REMARK 210 AND BI-DIMENSIONAL AND
REMARK 210 HOMONUCLEAR BI-DIMENSIONAL NMR
REMARK 210 TECHNIQUE
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE OF SOD-LIKE FROM BACILLUS SUBTILIS WAS
REMARK 210 DETERMINED USING TRIPLE RESONANCE THREE- AND BI-DIMENSIONAL AND
REMARK 210 HOMONUCLEAR BI-DIMENSIONAL NMR TECHNIQUE
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 ALA A 40 -88.97 -97.12
REMARK 500 1 HIS A 43 91.98 58.01
REMARK 500 1 LYS A 53 -13.63 88.25
REMARK 500 1 VAL A 55 27.92 -155.63
REMARK 500 1 PHE A 57 162.75 174.44
REMARK 500 1 GLU A 62 137.76 -31.02
REMARK 500 1 SER A 63 -145.59 -119.00
REMARK 500 1 ASP A 64 80.24 -165.06
REMARK 500 1 ASP A 65 -79.19 -152.55
REMARK 500 1 ASP A 69 37.03 -156.09
REMARK 500 1 LEU A 77 -152.70 -124.85
REMARK 500 1 ARG A 78 -57.53 177.73
REMARK 500 1 ILE A 87 97.01 -52.35
REMARK 500 1 TYR A 88 59.75 -155.95
REMARK 500 1 VAL A 94 21.59 -150.09
REMARK 500 1 PRO A 96 -88.29 -74.99
REMARK 500 1 ASP A 97 102.11 -170.93
REMARK 500 1 PHE A 98 -63.55 -167.43
REMARK 500 1 SER A 100 92.45 52.96
REMARK 500 1 PRO A 104 -162.64 -75.01
REMARK 500 1 ASN A 106 160.19 65.07
REMARK 500 1 LEU A 108 -72.16 -40.73
REMARK 500 1 ASN A 109 89.82 46.98
REMARK 500 1 LYS A 110 75.12 -116.02
REMARK 500 1 GLU A 111 -62.96 -127.56
REMARK 500 1 HIS A 112 99.04 56.23
REMARK 500 1 ASN A 115 83.73 -171.94
REMARK 500 1 HIS A 121 -46.70 -145.65
REMARK 500 1 ALA A 122 -84.61 71.81
REMARK 500 1 ASP A 124 149.24 65.23
REMARK 500 1 LEU A 128 59.84 -164.30
REMARK 500 1 GLU A 129 59.12 -112.41
REMARK 500 1 VAL A 130 176.19 51.55
REMARK 500 1 ALA A 132 26.98 -157.25
REMARK 500 1 ILE A 139 41.97 -153.19
REMARK 500 1 ASN A 141 119.99 65.31
REMARK 500 1 ASP A 144 68.02 -165.57
REMARK 500 1 THR A 145 61.43 -100.55
REMARK 500 1 SER A 146 63.18 -67.60
REMARK 500 1 SER A 151 49.27 -172.39
REMARK 500 1 LYS A 152 -87.16 59.27
REMARK 500 1 ASN A 154 31.31 -85.82
REMARK 500 1 ILE A 155 48.96 -103.17
REMARK 500 1 GLU A 158 -56.23 74.62
REMARK 500 1 ASP A 159 59.30 -150.29
REMARK 500 1 ILE A 165 79.43 -100.61
REMARK 500 1 GLU A 167 -4.76 77.70
REMARK 500 1 ALA A 169 -71.55 174.79
REMARK 500 1 TYR A 172 78.75 -67.26
REMARK 500 1 LEU A 173 -62.43 -130.14
REMARK 500
REMARK 500 THIS ENTRY HAS 1856 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1U3N A 35 196 UNP O31851 YOJM_BACSU 35 196
SEQRES 1 A 162 VAL VAL GLU THR SER ALA PHE GLY HIS HIS VAL GLN LEU
SEQRES 2 A 162 VAL ASN ARG GLU GLY LYS ALA VAL GLY PHE ILE GLU ILE
SEQRES 3 A 162 LYS GLU SER ASP ASP GLU GLY LEU ASP ILE HIS ILE SER
SEQRES 4 A 162 ALA ASN SER LEU ARG PRO GLY ALA SER LEU GLY PHE HIS
SEQRES 5 A 162 ILE TYR GLU LYS GLY SER CYS VAL ARG PRO ASP PHE GLU
SEQRES 6 A 162 SER ALA GLY GLY PRO PHE ASN PRO LEU ASN LYS GLU HIS
SEQRES 7 A 162 GLY PHE ASN ASN PRO MET GLY HIS HIS ALA GLY ASP LEU
SEQRES 8 A 162 PRO ASN LEU GLU VAL GLY ALA ASP GLY LYS VAL ASP VAL
SEQRES 9 A 162 ILE MET ASN ALA PRO ASP THR SER LEU LYS LYS GLY SER
SEQRES 10 A 162 LYS LEU ASN ILE LEU ASP GLU ASP GLY SER ALA PHE ILE
SEQRES 11 A 162 ILE HIS GLU GLN ALA ASP ASP TYR LEU THR ASN PRO SER
SEQRES 12 A 162 GLY ASN SER GLY ALA ARG ILE VAL CYS GLY ALA LEU LEU
SEQRES 13 A 162 GLY ASN ASN GLU LYS GLN
SHEET 1 A 2 ILE A 58 GLU A 59 0
SHEET 2 A 2 HIS A 71 ILE A 72 -1 O HIS A 71 N GLU A 59
SSBOND 1 CYS A 93 CYS A 186 1555 1555 2.10
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