Header list of 1mq1.pdb file
Complete list - b 23 2 Bytes
HEADER METAL BINDING PROTEIN 13-SEP-02 1MQ1
TITLE CA2+-S100B-TRTK-12 COMPLEX
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: S-100 PROTEIN, BETA CHAIN;
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: F-ACTIN CAPPING PROTEIN ALPHA-1 SUBUNIT;
COMPND 7 CHAIN: C, D;
COMPND 8 FRAGMENT: TRTK-12 PEPTIDE, RESIDUES 265-276;
COMPND 9 SYNONYM: CAPZ ALPHA-1, TRTK-12 PEPTIDE;
COMPND 10 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: S100BETA;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: N99;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PSS2;
SOURCE 11 MOL_ID: 2;
SOURCE 12 SYNTHETIC: YES;
SOURCE 13 OTHER_DETAILS: THE PEPTIDE IS CHEMICALLY SYNTHESIZED.
KEYWDS PROTEIN-PEPTIDE COMPLEX, EF-HAND, METAL BINDING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 17
AUTHOR K.A.MCCLINTOCK,G.S.SHAW
REVDAT 4 23-FEB-22 1MQ1 1 REMARK
REVDAT 3 24-FEB-09 1MQ1 1 VERSN
REVDAT 2 31-MAY-05 1MQ1 1 JRNL
REVDAT 1 25-DEC-02 1MQ1 0
JRNL AUTH K.A.MCCLINTOCK,G.S.SHAW
JRNL TITL A NOVEL S100 TARGET CONFORMATION IS REVEALED BY THE SOLUTION
JRNL TITL 2 STRUCTURE OF THE CA2+-S100B-TRTK-12 COMPLEX.
JRNL REF J.BIOL.CHEM. V. 278 6251 2003
JRNL REFN ISSN 0021-9258
JRNL PMID 12480931
JRNL DOI 10.1074/JBC.M210622200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1
REMARK 3 AUTHORS : BRUNGER ET.AL.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1MQ1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-SEP-02.
REMARK 100 THE DEPOSITION ID IS D_1000017086.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 7.05
REMARK 210 IONIC STRENGTH : 35 MM KCL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : U-13C, U-15N S100B (1.0 MM)
REMARK 210 UNLABELLED TRTK-12 (1.2 MM) 3 MM
REMARK 210 CACL2; U-2H, U-15N S100B (0.35
REMARK 210 MM) UNLABELLED TRTK-12 (0.80 MM)
REMARK 210 1 MM CACL2; U-13C, U-15N S100B
REMARK 210 (1.0 MM) 13C-ACETYL, 13C-ILE
REMARK 210 TRTK-12 (1.2 MM) 3 MM CACL2; U-
REMARK 210 13C/U-12C S100B HETERODIMER
REMARK 210 (1.0MM) UNLABELLED TRTK-12 (1.2
REMARK 210 MM) 3 MM CACL2
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 3D_13C/15N
REMARK 210 -SEPARATED_NOESY; 3D_15N-
REMARK 210 SEPARATED_NOESY; 13C F1-EDITED,
REMARK 210 F3-FILTERED NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1B/ 6.1C, NMRPIPE 2.1,
REMARK 210 PIPP 4.3.3, CNS 1.1
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 80
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 17
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 16
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: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
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 O LEU B 27 H CYS B 68 1.52
REMARK 500 O LEU A 27 H CYS A 68 1.52
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 LYS A 24 -170.44 62.67
REMARK 500 1 LEU A 40 77.47 -109.13
REMARK 500 1 LEU A 44 -71.70 -89.23
REMARK 500 1 GLU A 45 -64.20 68.34
REMARK 500 1 LYS A 48 -87.22 -93.85
REMARK 500 1 ASP A 61 102.09 -44.95
REMARK 500 1 ASP A 63 -94.34 -50.45
REMARK 500 1 ASP A 69 -153.84 -93.88
REMARK 500 1 PHE A 76 -70.73 -66.97
REMARK 500 1 LYS B 24 -170.41 62.55
REMARK 500 1 LEU B 40 77.57 -109.15
REMARK 500 1 LEU B 44 -71.77 -89.27
REMARK 500 1 GLU B 45 -64.16 68.43
REMARK 500 1 LYS B 48 -87.10 -93.87
REMARK 500 1 ASP B 61 102.11 -44.94
REMARK 500 1 ASP B 63 -94.45 -50.37
REMARK 500 1 ASP B 69 -153.85 -93.80
REMARK 500 1 PHE B 76 -70.76 -66.92
REMARK 500 1 ARG C 2 -71.41 -58.61
REMARK 500 1 ILE C 5 -14.11 57.15
REMARK 500 1 ASP C 6 -10.11 69.09
REMARK 500 1 TRP C 7 -70.35 -50.89
REMARK 500 1 ASN C 8 -93.43 150.36
REMARK 500 1 ARG D 2 -71.48 -58.52
REMARK 500 1 ILE D 5 -14.27 57.22
REMARK 500 1 ASP D 6 -10.10 69.15
REMARK 500 1 TRP D 7 -70.28 -50.90
REMARK 500 1 ASN D 8 -93.57 150.38
REMARK 500 2 GLU A 21 171.60 -57.44
REMARK 500 2 HIS A 25 -30.61 -179.88
REMARK 500 2 GLU A 39 50.01 -147.64
REMARK 500 2 LEU A 40 87.45 -154.26
REMARK 500 2 PHE A 43 -170.19 -173.97
REMARK 500 2 GLU A 45 -60.73 -96.12
REMARK 500 2 ASP A 61 99.28 -38.83
REMARK 500 2 ASP A 63 30.01 80.18
REMARK 500 2 ASP A 65 37.42 -173.24
REMARK 500 2 ASP A 69 -167.78 -101.17
REMARK 500 2 PHE A 76 -74.90 -62.10
REMARK 500 2 GLU A 89 171.64 60.46
REMARK 500 2 GLU B 21 171.57 -57.59
REMARK 500 2 HIS B 25 -30.62 -179.92
REMARK 500 2 GLU B 39 50.04 -147.75
REMARK 500 2 LEU B 40 87.40 -154.24
REMARK 500 2 PHE B 43 -170.21 -174.03
REMARK 500 2 GLU B 45 -60.73 -96.14
REMARK 500 2 ASP B 61 99.21 -38.73
REMARK 500 2 ASP B 63 30.17 80.07
REMARK 500 2 ASP B 65 37.36 -173.18
REMARK 500 2 ASP B 69 -167.75 -101.10
REMARK 500
REMARK 500 THIS ENTRY HAS 531 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1UWO RELATED DB: PDB
REMARK 900 HUMAN CALCIUM-BOUND S100B
DBREF 1MQ1 A 1 91 UNP P04271 S100B_HUMAN 1 91
DBREF 1MQ1 B 1 91 UNP P04271 S100B_HUMAN 1 91
DBREF 1MQ1 C 1 12 UNP P52907 CAZA1_HUMAN 265 276
DBREF 1MQ1 D 1 12 UNP P52907 CAZA1_HUMAN 265 276
SEQRES 1 A 91 SER GLU LEU GLU LYS ALA MET VAL ALA LEU ILE ASP VAL
SEQRES 2 A 91 PHE HIS GLN TYR SER GLY ARG GLU GLY ASP LYS HIS LYS
SEQRES 3 A 91 LEU LYS LYS SER GLU LEU LYS GLU LEU ILE ASN ASN GLU
SEQRES 4 A 91 LEU SER HIS PHE LEU GLU GLU ILE LYS GLU GLN GLU VAL
SEQRES 5 A 91 VAL ASP LYS VAL MET GLU THR LEU ASP ASN ASP GLY ASP
SEQRES 6 A 91 GLY GLU CYS ASP PHE GLN GLU PHE MET ALA PHE VAL ALA
SEQRES 7 A 91 MET VAL THR THR ALA CYS HIS GLU PHE PHE GLU HIS GLU
SEQRES 1 B 91 SER GLU LEU GLU LYS ALA MET VAL ALA LEU ILE ASP VAL
SEQRES 2 B 91 PHE HIS GLN TYR SER GLY ARG GLU GLY ASP LYS HIS LYS
SEQRES 3 B 91 LEU LYS LYS SER GLU LEU LYS GLU LEU ILE ASN ASN GLU
SEQRES 4 B 91 LEU SER HIS PHE LEU GLU GLU ILE LYS GLU GLN GLU VAL
SEQRES 5 B 91 VAL ASP LYS VAL MET GLU THR LEU ASP ASN ASP GLY ASP
SEQRES 6 B 91 GLY GLU CYS ASP PHE GLN GLU PHE MET ALA PHE VAL ALA
SEQRES 7 B 91 MET VAL THR THR ALA CYS HIS GLU PHE PHE GLU HIS GLU
SEQRES 1 C 12 THR ARG THR LYS ILE ASP TRP ASN LYS ILE LEU SER
SEQRES 1 D 12 THR ARG THR LYS ILE ASP TRP ASN LYS ILE LEU SER
HELIX 1 1 SER A 1 SER A 18 1 18
HELIX 2 2 LYS A 28 LEU A 40 1 13
HELIX 3 3 GLU A 49 ASP A 61 1 13
HELIX 4 4 ASP A 69 PHE A 88 1 20
HELIX 5 5 SER B 1 SER B 18 1 18
HELIX 6 6 LYS B 28 LEU B 40 1 13
HELIX 7 7 GLU B 49 ASP B 61 1 13
HELIX 8 8 ASP B 69 PHE B 88 1 20
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 23 2 Bytes