Header list of 1w6b.pdb file
Complete list - y 9 2 Bytes
HEADER TOXIN 17-AUG-04 1W6B TITLE SOLUTION NMR STRUCTURE OF A LONG NEUROTOXIN FROM THE VENOM OF THE TITLE 2 ASIAN COBRA, 20 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: LONG NEUROTOXIN 1; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: NEUROTOXIN I, NTX-1 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NAJA OXIANA; SOURCE 3 ORGANISM_COMMON: ASIAN COBRA; SOURCE 4 ORGANISM_TAXID: 8657; SOURCE 5 ORGAN: VENOM GLANDS KEYWDS VENOM, LONG NEUROTOXIN, TOXIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR M.TALEBZADEH-FAROOJI,M.AMININASAB,M.M.ELMI,H.NADERI-MANESH, AUTHOR 2 M.N.SARBOLOUKI REVDAT 3 09-MAY-18 1W6B 1 TITLE JRNL REMARK REVDAT 2 24-FEB-09 1W6B 1 VERSN REVDAT 1 22-DEC-04 1W6B 0 JRNL AUTH M.TALEBZADEH-FAROOJI,M.AMININASAB,M.M.ELMI,H.NADERI-MANESH, JRNL AUTH 2 M.N.SARBOLOUKI JRNL TITL SOLUTION STRUCTURE OF LONG NEUROTOXIN NTX-1 FROM THE VENOM JRNL TITL 2 OF NAJA NAJA OXIANA BY 2D-NMR SPECTROSCOPY. JRNL REF EUR. J. BIOCHEM. V. 271 4950 2004 JRNL REFN ISSN 0014-2956 JRNL PMID 15606783 JRNL DOI 10.1111/J.1432-1033.2004.04465.X REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : ARIA1.2 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE- REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE, REMARK 3 SIMONSON,WARREN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE REMARK 3 JRNL CITATION ABOVE. REMARK 4 REMARK 4 1W6B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-AUG-04. REMARK 100 THE DEPOSITION ID IS D_1290020751. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293.0 REMARK 210 PH : 3.2 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1.0 ATM REMARK 210 SAMPLE CONTENTS : 90% WATER/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY; COSY; HSQC; NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XEASY REMARK 210 METHOD USED : ARIA REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 900 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : MININUM ENERGY AND LEAST REMARK 210 RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NONE 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 400 REMARK 400 COMPOUND REMARK 400 FUNCTION: PRODUCES PERIPHERAL PARALYSIS BY BLOCKING NEUROMUSCULAR REMARK 400 TRANSMISSION AT THE POSTSYNAPTIC SITE. BINDS TO MUSCULAR AND REMARK 400 NEURONAL (ONLY ALPHA-7 ALPHA-8 ALPHA-9) NICOTINIC ACETYLCHOLINE REMARK 400 RECEPTORS 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 7 161.07 -44.13 REMARK 500 1 PRO A 9 41.24 -73.37 REMARK 500 1 ILE A 10 104.44 -42.79 REMARK 500 1 ASN A 20 -6.21 -169.99 REMARK 500 1 CYS A 28 116.07 -162.10 REMARK 500 1 ASP A 29 -97.70 -150.16 REMARK 500 1 SER A 34 -74.25 -137.80 REMARK 500 1 ARG A 35 14.47 -141.57 REMARK 500 1 GLU A 51 -137.01 -105.65 REMARK 500 1 SER A 52 -75.46 -86.95 REMARK 500 1 THR A 61 145.71 -171.28 REMARK 500 1 PRO A 68 -18.51 -49.44 REMARK 500 1 GLN A 70 -91.22 -48.16 REMARK 500 2 PRO A 9 37.39 -70.00 REMARK 500 2 ILE A 10 97.88 -41.72 REMARK 500 2 ASN A 20 1.63 -158.24 REMARK 500 2 CYS A 28 113.64 -163.05 REMARK 500 2 ASP A 29 -98.78 -151.47 REMARK 500 2 CYS A 32 -94.39 -91.04 REMARK 500 2 SER A 34 -74.37 -151.05 REMARK 500 2 GLU A 51 -134.68 -112.46 REMARK 500 2 SER A 52 -75.53 -84.97 REMARK 500 2 ASP A 63 -9.29 -59.19 REMARK 500 2 PRO A 66 -158.33 -98.49 REMARK 500 3 PRO A 7 152.26 -35.05 REMARK 500 3 PRO A 9 43.80 -76.01 REMARK 500 3 ILE A 10 103.59 -39.93 REMARK 500 3 ASN A 20 14.48 -159.19 REMARK 500 3 CYS A 28 113.81 -163.59 REMARK 500 3 ASP A 29 -96.73 -151.38 REMARK 500 3 CYS A 32 -73.77 -74.75 REMARK 500 3 SER A 34 -34.09 -171.50 REMARK 500 3 ARG A 35 11.01 -150.36 REMARK 500 3 GLU A 51 -144.78 -109.49 REMARK 500 3 SER A 52 -76.16 -74.10 REMARK 500 3 GLN A 70 -169.51 -111.85 REMARK 500 4 ILE A 8 -53.66 -28.59 REMARK 500 4 PRO A 9 38.78 -71.29 REMARK 500 4 ILE A 10 100.47 -42.84 REMARK 500 4 ASN A 20 16.13 -150.16 REMARK 500 4 ASP A 29 -95.85 -150.47 REMARK 500 4 CYS A 32 -70.85 -74.92 REMARK 500 4 SER A 34 -55.78 -121.80 REMARK 500 4 LYS A 37 153.96 -34.01 REMARK 500 4 ALA A 44 145.86 -173.06 REMARK 500 4 GLU A 51 -142.49 -111.26 REMARK 500 4 SER A 52 -75.50 -79.40 REMARK 500 5 PRO A 7 154.04 -42.87 REMARK 500 5 PRO A 9 43.66 -74.76 REMARK 500 5 ILE A 10 103.91 -39.58 REMARK 500 REMARK 500 THIS ENTRY HAS 249 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1NTN RELATED DB: PDB REMARK 900 NEUROTOXIN-I DBREF 1W6B A 1 73 UNP P01382 NXL1_NAJOX 1 73 SEQRES 1 A 73 ILE THR CYS TYR LYS THR PRO ILE PRO ILE THR SER GLU SEQRES 2 A 73 THR CYS ALA PRO GLY GLN ASN LEU CYS TYR THR LYS THR SEQRES 3 A 73 TRP CYS ASP ALA TRP CYS GLY SER ARG GLY LYS VAL ILE SEQRES 4 A 73 GLU LEU GLY CYS ALA ALA THR CYS PRO THR VAL GLU SER SEQRES 5 A 73 TYR GLN ASP ILE LYS CYS CYS SER THR ASP ASP CYS ASN SEQRES 6 A 73 PRO HIS PRO LYS GLN LYS ARG PRO HELIX 1 1 THR A 61 ASN A 65 5 5 SHEET 1 AA 2 THR A 2 TYR A 4 0 SHEET 2 AA 2 SER A 12 THR A 14 -1 O GLU A 13 N CYS A 3 SHEET 1 AB 3 VAL A 38 ALA A 44 0 SHEET 2 AB 3 LEU A 21 TRP A 27 -1 O LEU A 21 N ALA A 44 SHEET 3 AB 3 ASP A 55 CYS A 59 -1 O ASP A 55 N THR A 26 SSBOND 1 CYS A 3 CYS A 22 1555 1555 2.03 SSBOND 2 CYS A 15 CYS A 43 1555 1555 2.02 SSBOND 3 CYS A 28 CYS A 32 1555 1555 2.03 SSBOND 4 CYS A 47 CYS A 58 1555 1555 2.03 SSBOND 5 CYS A 59 CYS A 64 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 - y 9 2 Bytes