Header list of 1szl.pdb file
Complete list - r 2 2 Bytes
HEADER CELL ADHESION 06-APR-04 1SZL
TITLE F-SPONDIN TSR DOMAIN 1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: F-SPONDIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: F-SPONDIN TSR DOMAIN 1;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;
SOURCE 3 ORGANISM_COMMON: NORWAY RAT;
SOURCE 4 ORGANISM_TAXID: 10116;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS F-SPONDIN, TSR, CELL ADHESION
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR H.TOSSAVAINEN,K.PAAKKONEN,P.PERMI,I.KILPELAINEN,P.GUNTERT
REVDAT 4 02-MAR-22 1SZL 1 REMARK SEQADV
REVDAT 3 24-FEB-09 1SZL 1 VERSN
REVDAT 2 19-SEP-06 1SZL 1 JRNL
REVDAT 1 19-APR-05 1SZL 0
JRNL AUTH K.PAAKKONEN,H.TOSSAVAINEN,P.PERMI,H.RAKKOLAINEN,H.RAUVALA,
JRNL AUTH 2 E.RAULO,I.KILPELAINEN,P.GUNTERT
JRNL TITL SOLUTION STRUCTURES OF THE FIRST AND FOURTH TSR DOMAINS OF
JRNL TITL 2 F-SPONDIN
JRNL REF PROTEINS V. 64 665 2006
JRNL REFN ISSN 0887-3585
JRNL PMID 16736493
JRNL DOI 10.1002/PROT.21030
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1 C, OPALP 1.3
REMARK 3 AUTHORS : VARIAN INC. (VNMR), KORADI, R. ET AL. (OPALP)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF 1037
REMARK 3 CONSTRAINTS, 994 ARE NOE-DERIVED DISTANCE CONSTRAINTS AND 43 PHI
REMARK 3 ANGLE CONSTRAINTS
REMARK 4
REMARK 4 1SZL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-APR-04.
REMARK 100 THE DEPOSITION ID IS D_1000022127.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM F-SPONDIN TSR1 U-13C U-15N,
REMARK 210 20MM BISTRIS BUFFER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; SCT-HMSQC-HA
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : SPARKY 3.1, CYANA 2.0.30
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURES WERE CALCULATED USING AUTOMATED NOE
REMARK 210 ASSIGNMENT WITH THE PROGRAM CYANA.
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 3 CYS A 489 CA - CB - SG ANGL. DEV. = 7.9 DEGREES
REMARK 500 6 CYS A 454 CA - CB - SG ANGL. DEV. = 8.6 DEGREES
REMARK 500 13 CYS A 459 CA - CB - SG ANGL. DEV. = 7.3 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 482 30.86 -77.07
REMARK 500 2 SER A 452 -78.62 -63.96
REMARK 500 2 CYS A 459 12.45 -61.60
REMARK 500 2 PRO A 481 4.09 -66.29
REMARK 500 2 ASP A 482 27.84 -73.03
REMARK 500 2 ASP A 496 24.66 -73.12
REMARK 500 3 CYS A 480 79.04 -118.64
REMARK 500 3 ASP A 482 38.88 -73.32
REMARK 500 3 ASP A 498 6.45 -65.50
REMARK 500 4 SER A 440 97.63 -66.00
REMARK 500 4 SER A 452 -166.45 -73.66
REMARK 500 4 LYS A 471 -60.76 -104.60
REMARK 500 4 ASP A 482 53.70 -62.92
REMARK 500 4 ASP A 496 49.99 -87.46
REMARK 500 4 ASP A 498 41.93 35.28
REMARK 500 5 SER A 440 47.23 -107.61
REMARK 500 5 SER A 452 -161.69 -79.48
REMARK 500 5 SER A 457 21.46 -76.27
REMARK 500 5 PRO A 481 4.19 -68.84
REMARK 500 5 ASP A 482 40.09 -71.63
REMARK 500 5 ASP A 496 -5.98 -56.72
REMARK 500 6 GLU A 441 -36.79 -143.24
REMARK 500 6 TRP A 448 133.26 -36.10
REMARK 500 6 CYS A 459 1.46 -69.76
REMARK 500 6 ASP A 482 48.43 -84.01
REMARK 500 7 CYS A 480 71.87 -117.99
REMARK 500 7 ASP A 482 14.93 -66.97
REMARK 500 7 ASP A 498 59.65 36.72
REMARK 500 8 SER A 440 5.26 -63.47
REMARK 500 8 ASP A 482 26.65 -71.23
REMARK 500 8 ASP A 498 -28.27 62.99
REMARK 500 9 GLU A 441 -44.32 -140.49
REMARK 500 9 TRP A 448 119.94 -37.25
REMARK 500 9 CYS A 459 7.57 -66.98
REMARK 500 9 ASP A 482 40.31 -74.32
REMARK 500 9 SER A 495 45.95 -83.74
REMARK 500 9 ASP A 496 0.43 -68.20
REMARK 500 10 PRO A 481 31.56 -73.75
REMARK 500 11 ASP A 482 28.07 -72.10
REMARK 500 11 SER A 495 39.57 75.46
REMARK 500 11 ASP A 498 -2.31 61.62
REMARK 500 12 SER A 452 -159.77 -81.35
REMARK 500 12 ASP A 482 19.46 -68.33
REMARK 500 12 ASP A 498 -2.91 64.78
REMARK 500 13 SER A 452 -168.98 -79.31
REMARK 500 13 PRO A 481 8.65 -68.50
REMARK 500 13 ASP A 496 0.61 -66.76
REMARK 500 14 THR A 483 -2.96 -52.07
REMARK 500 14 ASP A 496 36.49 -80.02
REMARK 500 15 ASP A 475 76.23 -103.95
REMARK 500
REMARK 500 THIS ENTRY HAS 74 RAMACHANDRAN OUTLIERS.
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 1 TYR A 445 0.08 SIDE CHAIN
REMARK 500 2 ARG A 468 0.09 SIDE CHAIN
REMARK 500 7 TYR A 445 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1SZL A 441 499 UNP P35446 SPON1_RAT 441 499
SEQADV 1SZL GLY A 439 UNP P35446 CLONING ARTIFACT
SEQADV 1SZL SER A 440 UNP P35446 CLONING ARTIFACT
SEQRES 1 A 61 GLY SER GLU THR CYS ILE TYR SER ASN TRP SER PRO TRP
SEQRES 2 A 61 SER ALA CYS SER SER SER THR CYS GLU LYS GLY LYS ARG
SEQRES 3 A 61 MET ARG GLN ARG MET LEU LYS ALA GLN LEU ASP LEU SER
SEQRES 4 A 61 VAL PRO CYS PRO ASP THR GLN ASP PHE GLN PRO CYS MET
SEQRES 5 A 61 GLY PRO GLY CYS SER ASP GLU ASP GLY
SHEET 1 A 2 CYS A 443 TYR A 445 0
SHEET 2 A 2 LEU A 470 GLN A 473 -1 O ALA A 472 N ILE A 444
SHEET 1 B 2 GLY A 462 LYS A 463 0
SHEET 2 B 2 PRO A 488 CYS A 489 -1 O CYS A 489 N GLY A 462
SHEET 1 C 2 ARG A 466 GLN A 467 0
SHEET 2 C 2 GLN A 484 ASP A 485 -1 O ASP A 485 N ARG A 466
SSBOND 1 CYS A 443 CYS A 480 1555 1555 2.02
SSBOND 2 CYS A 454 CYS A 489 1555 1555 2.04
SSBOND 3 CYS A 459 CYS A 494 1555 1555 2.04
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