Header list of 1q2j.pdb file
Complete list - 24 20 Bytes
HEADER TOXIN 24-JUL-03 1Q2J
TITLE STRUCTURAL BASIS FOR TETRODOTOXIN-RESISTANT SODIUM CHANNEL BINDING BY
TITLE 2 MU-CONOTOXIN SMIIIA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MU-CONOTOXIN SMIIIA;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: CONUS STERCUSMUSCARUM;
SOURCE 4 ORGANISM_COMMON: FLY-SPECKED CONE;
SOURCE 5 ORGANISM_TAXID: 89452;
SOURCE 6 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE
SOURCE 7 OF THE PEPTIDE IS NATURALLY FOUND IN THE CONUS STERCUSMUSCARUM (FLY
SOURCE 8 SPECK CONE SNAIL).
KEYWDS MU-CONOTOXIN, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR D.W.KEIZER,P.J.WEST,E.F.LEE,B.M.OLIVERA,G.BULAJ,D.YOSHIKAMI,
AUTHOR 2 R.S.NORTON
REVDAT 4 24-JUN-20 1Q2J 1 COMPND SOURCE DBREF
REVDAT 3 25-DEC-19 1Q2J 1 REMARK SEQRES LINK
REVDAT 2 24-FEB-09 1Q2J 1 VERSN
REVDAT 1 24-FEB-04 1Q2J 0
JRNL AUTH D.W.KEIZER,P.J.WEST,E.F.LEE,D.YOSHIKAMI,B.M.OLIVERA,G.BULAJ,
JRNL AUTH 2 R.S.NORTON
JRNL TITL STRUCTURAL BASIS FOR TETRODOTOXIN-RESISTANT SODIUM CHANNEL
JRNL TITL 2 BINDING BY MU-CONOTOXIN SMIIIA.
JRNL REF J.BIOL.CHEM. V. 278 46805 2003
JRNL REFN ISSN 0021-9258
JRNL PMID 12970353
JRNL DOI 10.1074/JBC.M309222200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR XPLOR-NIH
REMARK 3 AUTHORS : SCHWEITERS
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1Q2J COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-JUL-03.
REMARK 100 THE DEPOSITION ID IS D_1000019834.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 4.7
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.9 MM SMIIIA, 95% H2O, 5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX; DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 3.5, XEASY 1.3.13, CYANA
REMARK 210 1.0.3, X-PLOR XPLOR-NIH
REMARK 210 METHOD USED : NULL
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 : 13
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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: 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 ARG A 2 -88.61 -142.54
REMARK 500 1 CYS A 4 27.45 -144.98
REMARK 500 1 ARG A 7 -45.82 -134.74
REMARK 500 1 ARG A 8 -75.27 -96.16
REMARK 500 1 SER A 12 -143.97 -151.27
REMARK 500 1 ARG A 16 -55.24 -131.38
REMARK 500 1 HIS A 18 -54.68 -137.58
REMARK 500 1 CYS A 21 51.76 -145.20
REMARK 500 2 ARG A 2 -35.80 -137.43
REMARK 500 2 CYS A 4 27.23 -149.97
REMARK 500 2 ARG A 8 -60.92 -132.41
REMARK 500 2 SER A 12 -143.73 -146.73
REMARK 500 2 ARG A 16 -52.75 -142.49
REMARK 500 2 HIS A 18 -52.00 -150.39
REMARK 500 2 CYS A 21 43.09 -145.10
REMARK 500 3 ARG A 2 -68.53 -94.83
REMARK 500 3 CYS A 3 31.32 -91.69
REMARK 500 3 CYS A 4 17.98 -143.43
REMARK 500 3 ARG A 7 -52.99 -132.58
REMARK 500 3 ARG A 8 -70.62 -91.59
REMARK 500 3 SER A 12 -144.72 -136.57
REMARK 500 3 ARG A 16 -53.90 -143.80
REMARK 500 3 HIS A 18 -62.28 -148.07
REMARK 500 3 CYS A 21 49.27 -142.13
REMARK 500 4 ARG A 2 -106.32 -144.84
REMARK 500 4 ARG A 8 -64.91 -136.98
REMARK 500 4 SER A 12 -145.93 -150.81
REMARK 500 4 ARG A 16 -51.13 -139.36
REMARK 500 4 HIS A 18 -57.96 -148.24
REMARK 500 4 CYS A 21 56.70 -142.42
REMARK 500 5 ARG A 2 -84.27 -136.43
REMARK 500 5 ARG A 7 31.82 -150.17
REMARK 500 5 ARG A 8 -60.15 -124.10
REMARK 500 5 CYS A 10 79.39 -100.70
REMARK 500 5 SER A 12 -144.43 -126.10
REMARK 500 5 ARG A 16 -57.24 -131.01
REMARK 500 5 HIS A 18 -49.93 -140.69
REMARK 500 5 CYS A 21 58.38 -147.65
REMARK 500 6 CYS A 3 34.84 -90.81
REMARK 500 6 CYS A 4 25.05 -141.14
REMARK 500 6 ARG A 7 30.94 -83.88
REMARK 500 6 ARG A 8 -82.46 -101.51
REMARK 500 6 SER A 12 -143.79 -131.13
REMARK 500 6 ARG A 16 -55.95 -136.50
REMARK 500 6 HIS A 18 -36.55 -139.32
REMARK 500 6 ARG A 20 55.22 -69.69
REMARK 500 6 CYS A 21 30.48 -148.03
REMARK 500 7 ARG A 2 -44.11 -135.67
REMARK 500 7 CYS A 4 22.35 -150.57
REMARK 500 7 SER A 12 -144.23 -150.38
REMARK 500
REMARK 500 THIS ENTRY HAS 145 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 ARG A 2 0.32 SIDE CHAIN
REMARK 500 1 ARG A 7 0.30 SIDE CHAIN
REMARK 500 1 ARG A 8 0.25 SIDE CHAIN
REMARK 500 1 ARG A 13 0.28 SIDE CHAIN
REMARK 500 1 ARG A 16 0.29 SIDE CHAIN
REMARK 500 1 ARG A 20 0.32 SIDE CHAIN
REMARK 500 2 ARG A 2 0.29 SIDE CHAIN
REMARK 500 2 ARG A 7 0.32 SIDE CHAIN
REMARK 500 2 ARG A 8 0.32 SIDE CHAIN
REMARK 500 2 ARG A 13 0.32 SIDE CHAIN
REMARK 500 2 ARG A 16 0.26 SIDE CHAIN
REMARK 500 2 ARG A 20 0.32 SIDE CHAIN
REMARK 500 3 ARG A 2 0.29 SIDE CHAIN
REMARK 500 3 ARG A 7 0.32 SIDE CHAIN
REMARK 500 3 ARG A 8 0.28 SIDE CHAIN
REMARK 500 3 ARG A 13 0.25 SIDE CHAIN
REMARK 500 3 ARG A 16 0.25 SIDE CHAIN
REMARK 500 3 ARG A 20 0.31 SIDE CHAIN
REMARK 500 4 ARG A 2 0.32 SIDE CHAIN
REMARK 500 4 ARG A 7 0.31 SIDE CHAIN
REMARK 500 4 ARG A 8 0.32 SIDE CHAIN
REMARK 500 4 ARG A 13 0.14 SIDE CHAIN
REMARK 500 4 ARG A 16 0.29 SIDE CHAIN
REMARK 500 4 ARG A 20 0.30 SIDE CHAIN
REMARK 500 5 ARG A 2 0.32 SIDE CHAIN
REMARK 500 5 ARG A 7 0.31 SIDE CHAIN
REMARK 500 5 ARG A 8 0.31 SIDE CHAIN
REMARK 500 5 ARG A 13 0.29 SIDE CHAIN
REMARK 500 5 ARG A 16 0.32 SIDE CHAIN
REMARK 500 5 ARG A 20 0.29 SIDE CHAIN
REMARK 500 6 ARG A 2 0.31 SIDE CHAIN
REMARK 500 6 ARG A 7 0.32 SIDE CHAIN
REMARK 500 6 ARG A 8 0.32 SIDE CHAIN
REMARK 500 6 ARG A 13 0.29 SIDE CHAIN
REMARK 500 6 ARG A 16 0.28 SIDE CHAIN
REMARK 500 6 ARG A 20 0.31 SIDE CHAIN
REMARK 500 7 ARG A 2 0.32 SIDE CHAIN
REMARK 500 7 ARG A 7 0.32 SIDE CHAIN
REMARK 500 7 ARG A 8 0.32 SIDE CHAIN
REMARK 500 7 ARG A 13 0.30 SIDE CHAIN
REMARK 500 7 ARG A 16 0.31 SIDE CHAIN
REMARK 500 7 ARG A 20 0.32 SIDE CHAIN
REMARK 500 8 ARG A 2 0.28 SIDE CHAIN
REMARK 500 8 ARG A 7 0.32 SIDE CHAIN
REMARK 500 8 ARG A 8 0.32 SIDE CHAIN
REMARK 500 8 ARG A 13 0.32 SIDE CHAIN
REMARK 500 8 ARG A 16 0.24 SIDE CHAIN
REMARK 500 8 ARG A 20 0.31 SIDE CHAIN
REMARK 500 9 ARG A 2 0.32 SIDE CHAIN
REMARK 500 9 ARG A 7 0.31 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 120 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1Q2J A 1 22 UNP P60207 CM3A_CONSE 7 28
SEQRES 1 A 22 PCA ARG CYS CYS ASN GLY ARG ARG GLY CYS SER SER ARG
SEQRES 2 A 22 TRP CYS ARG ASP HIS SER ARG CYS CYS
MODRES 1Q2J PCA A 1 GLN MODIFIED RESIDUE
HET PCA A 1 15
HETNAM PCA PYROGLUTAMIC ACID
FORMUL 1 PCA C5 H7 N O3
SSBOND 1 CYS A 3 CYS A 15 1555 1555 2.02
SSBOND 2 CYS A 4 CYS A 21 1555 1555 2.02
SSBOND 3 CYS A 10 CYS A 22 1555 1555 2.02
LINK C PCA A 1 N ARG A 2 1555 1555 1.31
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 - 24 20 Bytes