Header list of 1a03.pdb file
Complete list - b 16 2 Bytes
HEADER CALCIUM-BINDING PROTEIN 08-DEC-97 1A03 TITLE THE THREE-DIMENSIONAL STRUCTURE OF CA2+-BOUND CALCYCLIN: IMPLICATIONS TITLE 2 FOR CA2+-SIGNAL TRANSDUCTION BY S100 PROTEINS, NMR, 20 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: CALCYCLIN (RABBIT, CA2+); COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: 2A9, CACY, S100A6, PRA; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: RABBIT, CA2+ SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ORYCTOLAGUS CUNICULUS; SOURCE 3 ORGANISM_COMMON: RABBIT; SOURCE 4 ORGANISM_TAXID: 9986; SOURCE 5 CELL_LINE: BL21; SOURCE 6 ORGAN: LUNG; SOURCE 7 GENE: R-S100A6; SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 9 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 10 EXPRESSION_SYSTEM_STRAIN: DE3; SOURCE 11 EXPRESSION_SYSTEM_CELL_LINE: BL21; SOURCE 12 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM; SOURCE 13 EXPRESSION_SYSTEM_VECTOR_TYPE: PET; SOURCE 14 EXPRESSION_SYSTEM_PLASMID: PET1120; SOURCE 15 EXPRESSION_SYSTEM_GENE: R-S100A6 KEYWDS CALCIUM-BINDING PROTEIN, EF-HAND, S-100 PROTEIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR M.SASTRY,R.R.KETCHEM,O.CRESCENZI,C.WEBER,M.J.LUBIENSKI,H.HIDAKA, AUTHOR 2 W.J.CHAZIN REVDAT 3 16-FEB-22 1A03 1 REMARK REVDAT 2 24-FEB-09 1A03 1 VERSN REVDAT 1 02-MAR-99 1A03 0 JRNL AUTH M.SASTRY,R.R.KETCHEM,O.CRESCENZI,C.WEBER,M.J.LUBIENSKI, JRNL AUTH 2 H.HIDAKA,W.J.CHAZIN JRNL TITL THE THREE-DIMENSIONAL STRUCTURE OF CA(2+)-BOUND CALCYCLIN: JRNL TITL 2 IMPLICATIONS FOR CA(2+)-SIGNAL TRANSDUCTION BY S100 JRNL TITL 3 PROTEINS. JRNL REF STRUCTURE V. 6 223 1998 JRNL REFN ISSN 0969-2126 JRNL PMID 9519412 JRNL DOI 10.1016/S0969-2126(98)00023-9 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH B.C.POTTS,G.CARLSTROM,K.OKAZAKI,H.HIDAKA,W.J.CHAZIN REMARK 1 TITL 1H NMR ASSIGNMENTS OF APO CALCYCLIN AND COMPARATIVE REMARK 1 TITL 2 STRUCTURAL ANALYSIS WITH CALBINDIN D9K AND S100 BETA REMARK 1 REF PROTEIN SCI. V. 5 2162 1996 REMARK 1 REFN ISSN 0961-8368 REMARK 1 REFERENCE 2 REMARK 1 AUTH B.C.POTTS,J.SMITH,M.AKKE,T.J.MACKE,K.OKAZAKI,H.HIDAKA, REMARK 1 AUTH 2 D.A.CASE,W.J.CHAZIN REMARK 1 TITL THE STRUCTURE OF CALCYCLIN REVEALS A NOVEL HOMODIMERIC FOLD REMARK 1 TITL 2 FOR S100 CA(2+)-BINDING PROTEINS REMARK 1 REF NAT.STRUCT.BIOL. V. 2 790 1995 REMARK 1 REFN ISSN 1072-8368 REMARK 1 REFERENCE 3 REMARK 1 AUTH B.C.POTTS,J.SMITH,M.AKKE,T.J.MACKE,K.OKAZAKI,H.HIDAKA, REMARK 1 AUTH 2 D.A.CASE,W.J.CHAZIN REMARK 1 TITL ERRATUM. THE STRUCTURE OF CALCYCLIN REVEALS A NOVEL REMARK 1 TITL 2 HOMODIMERIC FOLD FOR S100 CA(2+)-BINDING PROTEINS REMARK 1 REF NAT.STRUCT.BIOL. V. 2 912 1995 REMARK 1 REFN ISSN 1072-8368 REMARK 1 REFERENCE 4 REMARK 1 AUTH H.TOKUMITSU,R.KOBAYASHI,H.HIDAKA REMARK 1 TITL A CALCIUM-BINDING PROTEIN FROM RABBIT LUNG CYTOSOL REMARK 1 TITL 2 IDENTIFIED AS THE PRODUCT OF GROWTH-REGULATED GENE (2A9) AND REMARK 1 TITL 3 ITS BINDING PROTEINS REMARK 1 REF ARCH.BIOCHEM.BIOPHYS. V. 288 202 1991 REMARK 1 REFN ISSN 0003-9861 REMARK 1 REFERENCE 5 REMARK 1 AUTH H.TOKUMITSU,R.KOBAYASHI,H.HIDAKA REMARK 1 TITL ERRATUM. A CALCIUM-BINDING PROTEIN FROM RABBIT LUNG CYTOSOL REMARK 1 TITL 2 IDENTIFIED AS THE PRODUCT OF GROWTH-REGULATED GENE (2A9) AND REMARK 1 TITL 3 ITS BINDING PROTEINS REMARK 1 REF ARCH.BIOCHEM.BIOPHYS. V. 291 401 1991 REMARK 1 REFN ISSN 0003-9861 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : S REMARK 3 AUTHORS : PEARLMAN,CA REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1A03 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000170225. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 50MM TRIS, 20-38MM CACL2 REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 95% H2O, 5% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : SEE MANUSCRIPT REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ REMARK 210 SPECTROMETER MODEL : AMX; DMX; DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DISGEO, AMBER 4.1 REMARK 210 METHOD USED : METRIC MATRIX DISTANCE GEOMETRY, REMARK 210 FOLLOWED BY RESTRAINED MOLECULAR REMARK 210 DYNAMICS SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 192 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: LI REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: FIRST PREDICTED CA2+ BINDING LOOP. REMARK 800 REMARK 800 SITE_IDENTIFIER: LI' REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: FIRST PREDICTED CA2+ BINDING LOOP. REMARK 800 REMARK 800 SITE_IDENTIFIER: L2 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: SECOND PREDICTED CA2+ BINDING LOOP. REMARK 800 REMARK 800 SITE_IDENTIFIER: L2' REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: SECOND PREDICTED CA2+ BINDING LOOP. DBREF 1A03 A 1 90 UNP P30801 S10A6_RABIT 1 90 DBREF 1A03 B 1 90 UNP P30801 S10A6_RABIT 1 90 SEQRES 1 A 90 MET ALA SER PRO LEU ASP GLN ALA ILE GLY LEU LEU ILE SEQRES 2 A 90 GLY ILE PHE HIS LYS TYR SER GLY LYS GLU GLY ASP LYS SEQRES 3 A 90 HIS THR LEU SER LYS LYS GLU LEU LYS GLU LEU ILE GLN SEQRES 4 A 90 LYS GLU LEU THR ILE GLY SER LYS LEU GLN ASP ALA GLU SEQRES 5 A 90 ILE VAL LYS LEU MET ASP ASP LEU ASP ARG ASN LYS ASP SEQRES 6 A 90 GLN GLU VAL ASN PHE GLN GLU TYR ILE THR PHE LEU GLY SEQRES 7 A 90 ALA LEU ALA MET ILE TYR ASN GLU ALA LEU LYS GLY SEQRES 1 B 90 MET ALA SER PRO LEU ASP GLN ALA ILE GLY LEU LEU ILE SEQRES 2 B 90 GLY ILE PHE HIS LYS TYR SER GLY LYS GLU GLY ASP LYS SEQRES 3 B 90 HIS THR LEU SER LYS LYS GLU LEU LYS GLU LEU ILE GLN SEQRES 4 B 90 LYS GLU LEU THR ILE GLY SER LYS LEU GLN ASP ALA GLU SEQRES 5 B 90 ILE VAL LYS LEU MET ASP ASP LEU ASP ARG ASN LYS ASP SEQRES 6 B 90 GLN GLU VAL ASN PHE GLN GLU TYR ILE THR PHE LEU GLY SEQRES 7 B 90 ALA LEU ALA MET ILE TYR ASN GLU ALA LEU LYS GLY HELIX 1 H1 LEU A 5 TYR A 19 1SEE REMARK 650 15 HELIX 2 H2 LYS A 32 LYS A 40 1SEE REMARK 650 9 HELIX 3 H3 ASP A 50 LEU A 60 1SEE REMARK 650 11 HELIX 4 H4 PHE A 70 ILE A 83 1SEE REMARK 650 14 HELIX 5 H1' LEU B 5 TYR B 19 1SEE REMARK 650 15 HELIX 6 H2' LYS B 32 LYS B 40 1SEE REMARK 650 9 HELIX 7 H3' ASP B 50 LEU B 60 1SEE REMARK 650 11 HELIX 8 H4' PHE B 70 ILE B 83 1SEE REMARK 650 14 SHEET 1 SI 2 THR A 28 SER A 30 0 SHEET 2 SI 2 GLU A 67 ASN A 69 -1 SHEET 1 SI' 2 THR B 28 SER B 30 0 SHEET 2 SI' 2 GLU B 67 ASN B 69 -1 SITE 1 LI 14 SER A 20 GLY A 21 LYS A 22 GLU A 23 SITE 2 LI 14 GLY A 24 ASP A 25 LYS A 26 HIS A 27 SITE 3 LI 14 THR A 28 LEU A 29 SER A 30 LYS A 31 SITE 4 LI 14 LYS A 32 GLU A 33 SITE 1 LI' 14 SER B 20 GLY B 21 LYS B 22 GLU B 23 SITE 2 LI' 14 GLY B 24 ASP B 25 LYS B 26 HIS B 27 SITE 3 LI' 14 THR B 28 LEU B 29 SER B 30 LYS B 31 SITE 4 LI' 14 LYS B 32 GLU B 33 SITE 1 L2 12 ASP A 61 ARG A 62 ASN A 63 LYS A 64 SITE 2 L2 12 ASP A 65 GLN A 66 GLU A 67 VAL A 68 SITE 3 L2 12 ASN A 69 PHE A 70 GLN A 71 GLU A 72 SITE 1 L2' 12 ASP B 61 ARG B 62 ASN B 63 LYS B 64 SITE 2 L2' 12 ASP B 65 GLN B 66 GLU B 67 VAL B 68 SITE 3 L2' 12 ASN B 69 PHE B 70 GLN B 71 GLU B 72 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 16 2 Bytes