Header list of 1q3m.pdb file
Complete list - 2 20 Bytes
HEADER CALCIUM-BINDING PROTEIN 30-JUL-03 1Q3M
TITLE 1H NMR STRUCTURE BUNDLE OF BOVINE CA2+-OSTEOCALCIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: OSTEOCALCIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: GAMMA-CARBOXYGLUTAMIC ACID-CONTAINING PROTEIN, BONE GLA-
COMPND 5 PROTEIN, BGP
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 3 ORGANISM_COMMON: CATTLE;
SOURCE 4 ORGANISM_TAXID: 9913;
SOURCE 5 OTHER_DETAILS: BONE POWDER
KEYWDS BONE PROTEIN, CALCIUM BINDING PROTEIN, CALCIUM-BINDING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 13
AUTHOR T.L.DOWD,J.F.ROSEN,L.LI,C.M.GUNDBERG
REVDAT 3 02-MAR-22 1Q3M 1 REMARK SEQADV LINK
REVDAT 2 24-FEB-09 1Q3M 1 VERSN
REVDAT 1 16-SEP-03 1Q3M 0
JRNL AUTH T.L.DOWD,J.F.ROSEN,L.LI,C.M.GUNDBERG
JRNL TITL THE THREE-DIMENSIONAL STRUCTURE OF BOVINE CALCIUM ION-BOUND
JRNL TITL 2 OSTEOCALCIN USING 1H NMR SPECTROSCOPY
JRNL REF BIOCHEMISTRY V. 42 7769 2003
JRNL REFN ISSN 0006-2960
JRNL PMID 12820886
JRNL DOI 10.1021/BI034470S
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER, A.T.
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1Q3M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-AUG-03.
REMARK 100 THE DEPOSITION ID IS D_1000019873.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : 6.9
REMARK 210 IONIC STRENGTH : 38
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 20MM NACL, 6MM CA(CL)2, 0.25MM
REMARK 210 DSS
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY; 17 AND 60 MS MIXING TIME
REMARK 210 TOCSYS; NOESY (150 MS)
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA, TALOS, AQUA, PROCHECK
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS,
REMARK 210 SIMULATED ANNEALING AND ENERGY
REMARK 210 MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 13
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 2
REMARK 210
REMARK 210 REMARK: SINCE THE 15 N-TERMINAL RESIDUES ARE UNSTRUCTURED AND
REMARK 210 NOT CONSTRAINED, ONLY THE STRUCTURED REGION OF THE MOLECULE
REMARK 210 (RESIDUES 16-49) IS INCLUDED IN THE STRUCTURE BUNDLE.
REMARK 210 ALL OF THE STRUCTURES WERE SOLVED IN THE PRESENCE OF 6 MM CACL2.
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 1-13
REMARK 465 RES C SSSEQI
REMARK 465 TYR A 1
REMARK 465 LEU A 2
REMARK 465 ASP A 3
REMARK 465 HIS A 4
REMARK 465 TRP A 5
REMARK 465 LEU A 6
REMARK 465 GLY A 7
REMARK 465 ALA A 8
REMARK 465 PRO A 9
REMARK 465 ALA A 10
REMARK 465 PRO A 11
REMARK 465 TYR A 12
REMARK 465 PRO A 13
REMARK 465 ASP A 14
REMARK 465 PRO A 15
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 PRO A 18 95.73 -54.00
REMARK 500 1 ILE A 36 -55.34 -146.45
REMARK 500 1 PHE A 38 -73.00 -120.00
REMARK 500 1 GLN A 39 -31.47 -179.60
REMARK 500 1 TYR A 46 -72.23 -138.12
REMARK 500 2 CGU A 17 116.83 67.59
REMARK 500 2 PRO A 18 90.90 -59.67
REMARK 500 2 GLU A 40 40.32 -149.24
REMARK 500 2 TYR A 46 -74.22 -139.80
REMARK 500 2 PRO A 48 104.50 -58.28
REMARK 500 3 CGU A 17 149.05 72.35
REMARK 500 3 LYS A 19 44.88 -155.08
REMARK 500 3 ARG A 20 36.07 -90.91
REMARK 500 3 ILE A 36 -54.02 -141.08
REMARK 500 3 TYR A 46 -63.87 -139.97
REMARK 500 3 PRO A 48 104.34 -47.43
REMARK 500 4 CGU A 17 96.92 67.61
REMARK 500 4 PRO A 18 96.27 -56.07
REMARK 500 4 LYS A 19 68.79 -111.66
REMARK 500 4 PRO A 27 103.78 -51.64
REMARK 500 4 ASP A 28 -53.48 -146.57
REMARK 500 4 ILE A 36 -55.20 -140.05
REMARK 500 4 TYR A 46 -62.63 -140.25
REMARK 500 5 CGU A 17 153.88 69.95
REMARK 500 5 PRO A 18 82.57 -68.58
REMARK 500 5 PRO A 27 87.58 -46.04
REMARK 500 5 ASP A 28 -58.75 -127.70
REMARK 500 5 ILE A 36 -50.79 -138.62
REMARK 500 5 TYR A 46 -71.60 -142.26
REMARK 500 6 CGU A 17 160.19 65.59
REMARK 500 6 ASP A 28 -66.26 -156.22
REMARK 500 6 ALA A 33 46.63 -84.18
REMARK 500 6 ASP A 34 -55.74 -131.64
REMARK 500 6 ILE A 36 -43.98 -134.38
REMARK 500 6 TYR A 46 -64.94 -141.41
REMARK 500 7 PRO A 18 91.78 -46.10
REMARK 500 7 TYR A 46 -67.54 -138.50
REMARK 500 8 CGU A 17 161.07 51.45
REMARK 500 8 ILE A 36 -56.78 -146.78
REMARK 500 8 PHE A 38 -89.76 -109.81
REMARK 500 8 GLN A 39 43.17 -172.23
REMARK 500 8 TYR A 46 -63.64 -139.58
REMARK 500 9 CGU A 17 112.95 72.02
REMARK 500 9 PRO A 18 90.62 -68.87
REMARK 500 9 LYS A 19 30.20 -145.48
REMARK 500 9 GLU A 31 49.38 -94.52
REMARK 500 9 ILE A 36 -55.17 -144.25
REMARK 500 9 PHE A 38 -84.39 -116.16
REMARK 500 9 GLN A 39 -33.94 170.59
REMARK 500 9 TYR A 46 -72.67 -138.68
REMARK 500
REMARK 500 THIS ENTRY HAS 71 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1Q3M A 1 49 UNP P02820 OSTC_BOVIN 52 100
SEQADV 1Q3M CGU A 17 UNP P02820 GLU 68 MODIFIED RESIDUE
SEQADV 1Q3M CGU A 21 UNP P02820 GLU 72 MODIFIED RESIDUE
SEQADV 1Q3M CGU A 24 UNP P02820 GLU 75 MODIFIED RESIDUE
SEQRES 1 A 49 TYR LEU ASP HIS TRP LEU GLY ALA PRO ALA PRO TYR PRO
SEQRES 2 A 49 ASP PRO LEU CGU PRO LYS ARG CGU VAL CYS CGU LEU ASN
SEQRES 3 A 49 PRO ASP CYS ASP GLU LEU ALA ASP HIS ILE GLY PHE GLN
SEQRES 4 A 49 GLU ALA TYR ARG ARG PHE TYR GLY PRO VAL
MODRES 1Q3M CGU A 17 GLU GAMMA-CARBOXY-GLUTAMIC ACID
MODRES 1Q3M CGU A 21 GLU GAMMA-CARBOXY-GLUTAMIC ACID
MODRES 1Q3M CGU A 24 GLU GAMMA-CARBOXY-GLUTAMIC ACID
HET CGU A 17 17
HET CGU A 21 17
HET CGU A 24 17
HETNAM CGU GAMMA-CARBOXY-GLUTAMIC ACID
FORMUL 1 CGU 3(C6 H9 N O6)
HELIX 1 1 ASN A 26 GLU A 31 1 6
HELIX 2 2 GLU A 31 ILE A 36 1 6
HELIX 3 3 GLN A 39 PHE A 45 1 7
SSBOND 1 CYS A 23 CYS A 29 1555 1555 2.03
LINK C LEU A 16 N CGU A 17 1555 1555 1.33
LINK C CGU A 17 N PRO A 18 1555 1555 1.35
LINK C ARG A 20 N CGU A 21 1555 1555 1.34
LINK C CGU A 21 N VAL A 22 1555 1555 1.34
LINK C CYS A 23 N CGU A 24 1555 1555 1.34
LINK C CGU A 24 N LEU A 25 1555 1555 1.34
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 - 2 20 Bytes