Header list of 1snl.pdb file
Complete list - r 2 2 Bytes
HEADER METAL BINDING PROTEIN 11-MAR-04 1SNL
TITLE NMR SOLUTION STRUCTURE OF THE CALCIUM-BINDING DOMAIN OF NUCLEOBINDIN
TITLE 2 (CALNUC)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NUCLEOBINDIN 1;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: CALCIUM-BINDING DOMAIN;
COMPND 5 SYNONYM: CALNUC;
COMPND 6 ENGINEERED: YES;
COMPND 7 OTHER_DETAILS: CONTAINS EF-HAND 1 AND EF-HAND 2
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: NUCB1, NUC;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)CODON PLUS RP;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B
KEYWDS EF-HAND, CALCIUM-BINDING, METAL BINDING PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR E.DE ALBA,N.TJANDRA
REVDAT 3 02-MAR-22 1SNL 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1SNL 1 VERSN
REVDAT 1 17-AUG-04 1SNL 0
JRNL AUTH E.DE ALBA,N.TJANDRA
JRNL TITL STRUCTURAL STUDIES ON THE CA(2+)-BINDING DOMAIN OF HUMAN
JRNL TITL 2 NUCLEOBINDIN (CALNUC).
JRNL REF BIOCHEMISTRY V. 43 10039 2004
JRNL REFN ISSN 0006-2960
JRNL PMID 15287731
JRNL DOI 10.1021/BI049310A
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : UXNMR 2.5, XPLOR-NIH 2.9.3
REMARK 3 AUTHORS : BRUKER (UXNMR), SCHWIETERS, KUSZEWSKI, TJANDRA,
REMARK 3 CLORE (XPLOR-NIH)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 RESIDUAL DIPOLAR COUPLINGS USED FOR STRUCTURE REFINEMENT.
REMARK 3 RESIDUES 1-17, 47-63, 95-99 ARE
REMARK 3 FLEXIBLE AND WERE NOT CONSIDERED IN THE SUPERPOSITION OF THE 20
REMARK 3 STRUCTURES.
REMARK 4
REMARK 4 1SNL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-MAR-04.
REMARK 100 THE DEPOSITION ID IS D_1000021855.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300
REMARK 210 PH : 6.8
REMARK 210 IONIC STRENGTH : 5 MM CACL2, 0.1 MM NAN3, 5MM KCL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM CA-BINDING DOMAIN OF
REMARK 210 NUCLEOBINDIN, U-15N, 5MM CACL2,
REMARK 210 0.1MM NAN3, PH 6.8; 1MM CA-
REMARK 210 BINDING DOMAIN OF NUCLEOBINDIN,
REMARK 210 U-15N,U-13C, 5MM CACL2, 0.1MM
REMARK 210 NAN3, PH 6.8; 1MM CA-BINDING
REMARK 210 DOMAIN OF NUCLEOBINDIN, U-15N,U-
REMARK 210 13C, 5MM CACL2, 0.1MM NAN3, PH
REMARK 210 6.8; 0.7MM CA-BINDING DOMAIN OF
REMARK 210 NUCLEOBINDIN, U-15N,U-13C, 5MM
REMARK 210 CACL2, 0.1MM NAN3, PH 6.8
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 15N-HSQC, 3D-15N_SEPARATED
REMARK 210 -NOESY; 4D-15N,13C_SEPARATED_NOESY, HNCO, CBCACONH, HNCACB,
REMARK 210 HCONHCCONH; 4D-13C,13C_SEPARATED_NOESY,HCCH-TOCSY; HNCO, HCACONH,
REMARK 210 13C-HSQC_JMOD
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.5, NMRPIPE 2.1, PIPP
REMARK 210 4.2.8
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
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: 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: 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 1-20
REMARK 465 RES C SSSEQI
REMARK 465 GLY A -3
REMARK 465 SER A -2
REMARK 465 HIS A -1
REMARK 465 MET A 0
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 OE2 GLU A 55 H GLU A 56 1.49
REMARK 500 O MET A 62 H GLU A 65 1.53
REMARK 500 O LEU A 91 H GLN A 95 1.55
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 VAL A 4 148.73 59.78
REMARK 500 1 GLU A 7 90.57 -164.63
REMARK 500 1 LEU A 11 101.44 76.66
REMARK 500 1 ASP A 12 150.13 -46.31
REMARK 500 1 PRO A 13 14.07 -65.01
REMARK 500 1 ARG A 15 169.55 -46.96
REMARK 500 1 PHE A 16 -173.78 -53.78
REMARK 500 1 ASN A 17 66.97 -156.66
REMARK 500 1 VAL A 49 -58.53 -147.51
REMARK 500 1 TYR A 50 -151.32 -72.57
REMARK 500 1 ASP A 51 72.28 -173.42
REMARK 500 1 LYS A 53 -90.66 -165.85
REMARK 500 1 ASN A 54 34.09 -147.87
REMARK 500 1 ASP A 57 -67.71 -171.32
REMARK 500 1 MET A 59 44.03 -97.18
REMARK 500 1 ARG A 60 -55.30 -143.20
REMARK 500 1 GLU A 63 -24.75 -37.89
REMARK 500 1 ASP A 78 109.65 -51.33
REMARK 500 1 GLN A 81 75.40 42.58
REMARK 500 1 ARG A 83 -3.67 60.82
REMARK 500 1 THR A 94 -63.36 -100.64
REMARK 500 1 ARG A 96 85.03 -59.49
REMARK 500 1 GLU A 98 87.02 -60.65
REMARK 500 2 GLU A 3 98.75 52.88
REMARK 500 2 GLU A 6 -75.70 -140.20
REMARK 500 2 GLU A 7 -38.57 -167.84
REMARK 500 2 ASP A 9 31.93 -76.30
REMARK 500 2 ASP A 12 68.86 -151.71
REMARK 500 2 PRO A 13 0.40 -61.97
REMARK 500 2 ASN A 14 64.01 -64.69
REMARK 500 2 ARG A 15 121.48 -172.50
REMARK 500 2 GLU A 35 -8.86 -55.80
REMARK 500 2 VAL A 49 -57.84 -133.36
REMARK 500 2 TYR A 50 -159.86 -102.38
REMARK 500 2 ASN A 54 19.25 55.87
REMARK 500 2 ASP A 57 43.73 -67.36
REMARK 500 2 ASP A 58 -12.14 -171.40
REMARK 500 2 GLU A 61 -71.74 -174.15
REMARK 500 2 THR A 79 -68.77 -90.06
REMARK 500 2 GLN A 81 29.12 35.19
REMARK 500 2 ARG A 96 -28.92 -141.04
REMARK 500 2 LYS A 97 86.42 -52.41
REMARK 500 3 GLU A 6 -102.37 49.52
REMARK 500 3 GLU A 7 -31.46 -165.43
REMARK 500 3 ASP A 12 76.94 43.36
REMARK 500 3 ARG A 15 -18.19 -44.14
REMARK 500 3 PHE A 16 60.43 78.39
REMARK 500 3 ASN A 17 83.78 47.53
REMARK 500 3 GLU A 47 0.91 -67.52
REMARK 500 3 VAL A 49 -57.16 -148.06
REMARK 500
REMARK 500 THIS ENTRY HAS 423 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1CMF RELATED DB: PDB
REMARK 900 RELATED ID: 1CMG RELATED DB: PDB
REMARK 900 RELATED ID: 1CLL RELATED DB: PDB
REMARK 900 RELATED ID: 1A2X RELATED DB: PDB
REMARK 900 RELATED ID: 1BLQ RELATED DB: PDB
DBREF 1SNL A 1 99 UNP Q02818 NUCB1_HUMAN 228 326
SEQADV 1SNL GLY A -3 UNP Q02818 CLONING ARTIFACT
SEQADV 1SNL SER A -2 UNP Q02818 CLONING ARTIFACT
SEQADV 1SNL HIS A -1 UNP Q02818 CLONING ARTIFACT
SEQADV 1SNL MET A 0 UNP Q02818 CLONING ARTIFACT
SEQRES 1 A 103 GLY SER HIS MET LEU LYS GLU VAL TRP GLU GLU LEU ASP
SEQRES 2 A 103 GLY LEU ASP PRO ASN ARG PHE ASN PRO LYS THR PHE PHE
SEQRES 3 A 103 ILE LEU HIS ASP ILE ASN SER ASP GLY VAL LEU ASP GLU
SEQRES 4 A 103 GLN GLU LEU GLU ALA LEU PHE THR LYS GLU LEU GLU LYS
SEQRES 5 A 103 VAL TYR ASP PRO LYS ASN GLU GLU ASP ASP MET ARG GLU
SEQRES 6 A 103 MET GLU GLU GLU ARG LEU ARG MET ARG GLU HIS VAL MET
SEQRES 7 A 103 LYS ASN VAL ASP THR ASN GLN ASP ARG LEU VAL THR LEU
SEQRES 8 A 103 GLU GLU PHE LEU ALA SER THR GLN ARG LYS GLU PHE
HELIX 1 1 ASN A 17 ASP A 26 1 10
HELIX 2 2 GLU A 35 LYS A 48 1 14
HELIX 3 3 ASP A 57 MET A 62 1 6
HELIX 4 4 GLU A 63 VAL A 77 1 15
HELIX 5 5 LEU A 87 ARG A 96 1 10
SHEET 1 A 2 VAL A 32 ASP A 34 0
SHEET 2 A 2 LEU A 84 THR A 86 -1 O VAL A 85 N LEU A 33
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