Header list of 1ysy.pdb file
Complete list - r 2 2 Bytes
HEADER VIRAL PROTEIN 09-FEB-05 1YSY
TITLE NMR STRUCTURE OF THE NONSTRUCTURAL PROTEIN 7 (NSP7) FROM THE SARS
TITLE 2 CORONAVIRUS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: REPLICASE POLYPROTEIN 1AB (PP1AB) (ORF1AB);
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: NSP7;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: SARS CORONAVIRUS;
SOURCE 3 ORGANISM_TAXID: 227859;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET28B
KEYWDS HELIX BUNDLE, STRUCTURAL GENOMICS, PSI, PROTEIN STRUCTURE INITIATIVE,
KEYWDS 2 JOINT CENTER FOR STRUCTURAL GENOMICS, JCSG, VIRAL PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR W.PETI,T.HERRMANN,M.A.JOHNSON,P.KUHN,R.C.STEVENS,K.WUTHRICH,JOINT
AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (JCSG)
REVDAT 3 02-MAR-22 1YSY 1 REMARK SEQADV
REVDAT 2 24-FEB-09 1YSY 1 VERSN
REVDAT 1 06-DEC-05 1YSY 0
JRNL AUTH W.PETI,M.A.JOHNSON,T.HERRMANN,B.W.NEUMAN,M.J.BUCHMEIER,
JRNL AUTH 2 M.NELSON,J.JOSEPH,R.PAGE,R.C.STEVENS,P.KUHN
JRNL TITL STRUCTURAL GENOMICS OF THE SEVERE ACUTE RESPIRATORY SYNDROME
JRNL TITL 2 CORONAVIRUS: NUCLEAR MAGNETIC RESONANCE STRUCTURE OF THE
JRNL TITL 3 PROTEIN NSP7.
JRNL REF J.VIROL. V. 79 12905 2005
JRNL REFN ISSN 0022-538X
JRNL PMID 16188992
JRNL DOI 10.1128/JVI.79.20.12905-12913.2005
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 3.5, CANDID 1
REMARK 3 AUTHORS : HERRMANN, WUTHRICH (CANDID)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1YSY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-FEB-05.
REMARK 100 THE DEPOSITION ID IS D_1000031894.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.5
REMARK 210 IONIC STRENGTH : 350 MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2.3 MM U-15 N; 50 MM NA
REMARK 210 PHOSPHATE PH 7.5, 200 MM NACL 90%
REMARK 210 H2O, 10% D2O; 3.5 MM U-15N, 13C;
REMARK 210 50 MM NA PHOSPHATE PH 7.5, 200
REMARK 210 MM NACL 90% H2O, 10% D2O; 1.5 MM
REMARK 210 ; 50 MM NA PHOSPHATE PH 7.5, 200
REMARK 210 MM NACL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 900 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CARA 0.9, ATNOS 1, CANDID 1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 6
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY
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: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 LEU A 78 CB - CG - CD2 ANGL. DEV. = 10.5 DEGREES
REMARK 500 3 VAL A 55 CA - CB - CG2 ANGL. DEV. = 12.6 DEGREES
REMARK 500 7 VAL A 55 CA - CB - CG2 ANGL. DEV. = 11.5 DEGREES
REMARK 500 10 LEU A 78 CB - CG - CD2 ANGL. DEV. = 10.9 DEGREES
REMARK 500 14 VAL A 35 CA - CB - CG2 ANGL. DEV. = 9.7 DEGREES
REMARK 500 15 VAL A 35 CA - CB - CG2 ANGL. DEV. = 9.2 DEGREES
REMARK 500 17 VAL A 55 CA - CB - CG2 ANGL. DEV. = 12.5 DEGREES
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 ASP A 7 104.22 44.93
REMARK 500 1 VAL A 8 24.27 -147.07
REMARK 500 1 LYS A 9 -57.97 72.46
REMARK 500 1 THR A 11 -74.15 -47.32
REMARK 500 1 VAL A 18 -62.54 -121.14
REMARK 500 1 LEU A 19 -76.00 -76.26
REMARK 500 1 LEU A 22 -35.02 -140.95
REMARK 500 1 ARG A 23 -73.54 -65.27
REMARK 500 1 GLU A 25 -76.17 -61.80
REMARK 500 1 SER A 27 86.55 35.67
REMARK 500 1 LEU A 43 54.73 -107.54
REMARK 500 1 LYS A 45 -74.23 -153.32
REMARK 500 1 THR A 48 -77.46 -68.10
REMARK 500 1 ALA A 50 -76.21 -59.47
REMARK 500 1 ILE A 70 10.68 -140.12
REMARK 500 1 ASN A 71 -80.33 -81.35
REMARK 500 1 LEU A 73 0.70 -54.56
REMARK 500 1 ALA A 82 -4.53 -150.10
REMARK 500 1 LEU A 84 -39.11 -156.55
REMARK 500 2 LYS A 4 -44.38 -168.20
REMARK 500 2 SER A 6 -167.16 -69.91
REMARK 500 2 VAL A 8 18.60 -140.28
REMARK 500 2 LYS A 9 -48.12 74.84
REMARK 500 2 THR A 11 -82.58 -60.42
REMARK 500 2 LEU A 19 -69.80 -104.99
REMARK 500 2 LEU A 22 -35.28 -139.67
REMARK 500 2 ARG A 23 -73.84 -85.94
REMARK 500 2 LEU A 30 -74.36 -44.76
REMARK 500 2 LEU A 43 54.81 -111.59
REMARK 500 2 LYS A 45 -54.22 -140.44
REMARK 500 2 ALA A 50 -70.27 -68.09
REMARK 500 2 ALA A 67 -139.65 -80.28
REMARK 500 2 VAL A 68 -62.67 38.78
REMARK 500 2 ILE A 70 15.29 -141.62
REMARK 500 2 ASN A 71 -71.73 -104.33
REMARK 500 2 LEU A 73 1.56 -61.78
REMARK 500 2 GLU A 76 -6.72 -55.74
REMARK 500 2 LEU A 78 -73.42 -122.92
REMARK 500 2 ALA A 82 1.18 -155.73
REMARK 500 2 THR A 83 28.45 49.39
REMARK 500 2 LEU A 84 -41.99 -149.72
REMARK 500 3 HIS A 2 -98.58 -69.69
REMARK 500 3 SER A 3 100.31 -26.03
REMARK 500 3 MET A 5 36.78 -151.31
REMARK 500 3 LYS A 9 92.69 61.83
REMARK 500 3 CYS A 10 -11.29 102.93
REMARK 500 3 LEU A 22 -38.06 -134.97
REMARK 500 3 ARG A 23 -76.56 -71.41
REMARK 500 3 SER A 28 122.36 95.54
REMARK 500 3 LYS A 29 0.48 -69.65
REMARK 500
REMARK 500 THIS ENTRY HAS 386 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500 MODEL OMEGA
REMARK 500 LEU A 84 GLN A 85 1 -148.18
REMARK 500 SER A 6 ASP A 7 2 149.80
REMARK 500 ALA A 67 VAL A 68 2 -144.29
REMARK 500 GLY A 1 HIS A 2 3 140.35
REMARK 500 LYS A 9 CYS A 10 11 144.87
REMARK 500 GLU A 25 SER A 26 11 144.79
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 9 ARG A 23 0.09 SIDE CHAIN
REMARK 500 10 PHE A 51 0.08 SIDE CHAIN
REMARK 500 11 ARG A 72 0.17 SIDE CHAIN
REMARK 500 17 PHE A 51 0.08 SIDE CHAIN
REMARK 500 18 ARG A 72 0.09 SIDE CHAIN
REMARK 500 18 ARG A 81 0.12 SIDE CHAIN
REMARK 500 20 PHE A 51 0.09 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 355937 RELATED DB: TARGETDB
DBREF 1YSY A 3 85 UNP P59641 R1AB_CVHSA 3837 3919
SEQADV 1YSY GLY A 1 UNP P59641 CLONING ARTIFACT
SEQADV 1YSY HIS A 2 UNP P59641 CLONING ARTIFACT
SEQRES 1 A 85 GLY HIS SER LYS MET SER ASP VAL LYS CYS THR SER VAL
SEQRES 2 A 85 VAL LEU LEU SER VAL LEU GLN GLN LEU ARG VAL GLU SER
SEQRES 3 A 85 SER SER LYS LEU TRP ALA GLN CYS VAL GLN LEU HIS ASN
SEQRES 4 A 85 ASP ILE LEU LEU ALA LYS ASP THR THR GLU ALA PHE GLU
SEQRES 5 A 85 LYS MET VAL SER LEU LEU SER VAL LEU LEU SER MET GLN
SEQRES 6 A 85 GLY ALA VAL ASP ILE ASN ARG LEU CYS GLU GLU MET LEU
SEQRES 7 A 85 ASP ASN ARG ALA THR LEU GLN
HELIX 1 1 SER A 28 GLN A 36 1 9
HELIX 2 2 GLN A 36 LEU A 42 1 7
HELIX 3 3 ASP A 46 ALA A 67 1 22
HELIX 4 4 ASN A 71 GLU A 76 1 6
HELIX 5 5 LEU A 78 THR A 83 1 6
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