Header list of 1txa.pdb file
Complete list - 29 20 Bytes
HEADER NEUROTOXIN 20-JUL-96 1TXA TITLE SOLUTION NMR STRUCTURE OF TOXIN B, A LONG NEUROTOXIN FROM THE VENOM OF TITLE 2 THE KING COBRA, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: TOXIN B; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: LONG NEUROTOXIN SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: OPHIOPHAGUS HANNAH; SOURCE 3 ORGANISM_COMMON: KING COBRA; SOURCE 4 ORGANISM_TAXID: 8665 KEYWDS VENOM, NEUROTOXIN, MULTIGENE FAMILY, TOXIN B EXPDTA SOLUTION NMR AUTHOR S.-S.PENG,T.K.S.KUMAR,G.JAYARAMAN,C.-C.CHANG,C.YU REVDAT 4 29-NOV-17 1TXA 1 REMARK HELIX REVDAT 3 24-FEB-09 1TXA 1 VERSN REVDAT 2 01-APR-03 1TXA 1 JRNL REVDAT 1 15-OCT-97 1TXA 0 JRNL AUTH S.S.PENG,T.K.KUMAR,G.JAYARAMAN,C.C.CHANG,C.YU JRNL TITL SOLUTION STRUCTURE OF TOXIN B, A LONG NEUROTOXIN FROM THE JRNL TITL 2 VENOM OF THE KING COBRA (OPHIOPHAGUS HANNAH). JRNL REF J.BIOL.CHEM. V. 272 7817 1997 JRNL REFN ISSN 0021-9258 JRNL PMID 9065446 JRNL DOI 10.1074/JBC.272.12.7817 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1TXA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000176876. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 HIS A 73 C HIS A 73 O 2.282 REMARK 500 HIS A 73 C HIS A 73 OXT 1.346 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 TYR A 4 CB - CA - C ANGL. DEV. = -15.6 DEGREES REMARK 500 TYR A 4 CA - CB - CG ANGL. DEV. = 16.4 DEGREES REMARK 500 TYR A 4 CB - CG - CD2 ANGL. DEV. = -12.2 DEGREES REMARK 500 TYR A 4 CB - CG - CD1 ANGL. DEV. = 6.5 DEGREES REMARK 500 TYR A 4 CG - CD1 - CE1 ANGL. DEV. = -6.1 DEGREES REMARK 500 ASP A 8 CA - C - N ANGL. DEV. = -13.7 DEGREES REMARK 500 ALA A 9 N - CA - CB ANGL. DEV. = -8.9 DEGREES REMARK 500 SER A 11 N - CA - CB ANGL. DEV. = -9.9 DEGREES REMARK 500 GLY A 17 CA - C - N ANGL. DEV. = -17.8 DEGREES REMARK 500 GLN A 18 CB - CG - CD ANGL. DEV. = 16.6 DEGREES REMARK 500 THR A 25 CA - CB - CG2 ANGL. DEV. = -15.9 DEGREES REMARK 500 CYS A 27 CA - CB - SG ANGL. DEV. = 12.8 DEGREES REMARK 500 ARG A 34 NH1 - CZ - NH2 ANGL. DEV. = 6.8 DEGREES REMARK 500 ARG A 34 NE - CZ - NH2 ANGL. DEV. = -5.9 DEGREES REMARK 500 LYS A 36 N - CA - CB ANGL. DEV. = -11.1 DEGREES REMARK 500 ARG A 37 CB - CA - C ANGL. DEV. = 12.6 DEGREES REMARK 500 ARG A 37 NE - CZ - NH2 ANGL. DEV. = -7.3 DEGREES REMARK 500 ILE A 38 CB - CG1 - CD1 ANGL. DEV. = 16.8 DEGREES REMARK 500 ALA A 43 CB - CA - C ANGL. DEV. = -10.7 DEGREES REMARK 500 ALA A 43 N - CA - CB ANGL. DEV. = -8.7 DEGREES REMARK 500 ALA A 43 CA - C - N ANGL. DEV. = -15.6 DEGREES REMARK 500 THR A 45 OG1 - CB - CG2 ANGL. DEV. = -16.9 DEGREES REMARK 500 THR A 45 CA - CB - OG1 ANGL. DEV. = 18.5 DEGREES REMARK 500 LYS A 50 N - CA - CB ANGL. DEV. = 12.5 DEGREES REMARK 500 LYS A 50 CD - CE - NZ ANGL. DEV. = -25.5 DEGREES REMARK 500 CYS A 63 CA - C - N ANGL. DEV. = -15.0 DEGREES REMARK 500 ASN A 64 C - N - CA ANGL. DEV. = 18.6 DEGREES REMARK 500 ASN A 64 N - CA - CB ANGL. DEV. = -15.2 DEGREES REMARK 500 ASN A 64 N - CA - C ANGL. DEV. = 23.8 DEGREES REMARK 500 PHE A 66 C - N - CA ANGL. DEV. = 15.6 DEGREES REMARK 500 PHE A 66 N - CA - CB ANGL. DEV. = 32.4 DEGREES REMARK 500 PHE A 66 CB - CG - CD1 ANGL. DEV. = -6.2 DEGREES REMARK 500 THR A 68 N - CA - CB ANGL. DEV. = 14.0 DEGREES REMARK 500 THR A 68 CA - C - N ANGL. DEV. = -18.2 DEGREES REMARK 500 TRP A 69 C - N - CA ANGL. DEV. = -15.7 DEGREES REMARK 500 TRP A 69 CA - CB - CG ANGL. DEV. = -16.7 DEGREES REMARK 500 TRP A 69 NE1 - CE2 - CZ2 ANGL. DEV. = 7.2 DEGREES REMARK 500 LYS A 70 N - CA - CB ANGL. DEV. = -13.8 DEGREES REMARK 500 ARG A 71 CB - CA - C ANGL. DEV. = -14.5 DEGREES REMARK 500 ARG A 71 N - CA - CB ANGL. DEV. = -11.9 DEGREES REMARK 500 ARG A 71 CA - CB - CG ANGL. DEV. = -14.2 DEGREES REMARK 500 ARG A 71 NE - CZ - NH2 ANGL. DEV. = -6.0 DEGREES REMARK 500 LYS A 72 CD - CE - NZ ANGL. DEV. = -13.8 DEGREES REMARK 500 LYS A 72 CA - C - N ANGL. DEV. = -16.6 DEGREES REMARK 500 HIS A 73 CA - CB - CG ANGL. DEV. = -10.3 DEGREES REMARK 500 HIS A 73 CE1 - NE2 - CD2 ANGL. DEV. = 4.3 DEGREES REMARK 500 HIS A 73 CA - C - O ANGL. DEV. = -36.0 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 LYS A 2 -154.65 -152.31 REMARK 500 CYS A 3 -119.72 -107.95 REMARK 500 TYR A 4 -161.70 123.80 REMARK 500 THR A 6 105.95 -30.20 REMARK 500 ASP A 8 -53.08 -162.66 REMARK 500 ALA A 9 -159.07 -115.05 REMARK 500 CYS A 14 84.62 65.59 REMARK 500 ASP A 16 -77.76 24.78 REMARK 500 GLN A 18 -0.98 -177.64 REMARK 500 ASP A 19 -122.67 -133.17 REMARK 500 THR A 25 -131.52 -142.87 REMARK 500 TRP A 26 -87.04 -136.33 REMARK 500 SER A 32 35.27 -147.81 REMARK 500 SER A 33 29.54 -76.18 REMARK 500 ARG A 34 6.90 -151.22 REMARK 500 LYS A 36 -149.30 -174.41 REMARK 500 ARG A 37 -30.30 160.30 REMARK 500 ALA A 43 177.96 -30.92 REMARK 500 ALA A 44 29.43 -177.90 REMARK 500 THR A 45 125.30 117.76 REMARK 500 PRO A 47 -145.30 -85.44 REMARK 500 LYS A 48 62.97 -150.75 REMARK 500 PRO A 51 -97.66 -77.65 REMARK 500 THR A 60 -139.42 124.92 REMARK 500 ASP A 61 -91.84 -129.51 REMARK 500 CYS A 63 -106.90 43.58 REMARK 500 ASN A 64 106.26 -4.78 REMARK 500 PHE A 66 72.68 -59.70 REMARK 500 THR A 68 142.17 28.76 REMARK 500 TRP A 69 -61.86 -131.58 REMARK 500 LYS A 70 -12.60 -150.83 REMARK 500 ARG A 71 1.68 171.45 REMARK 500 LYS A 72 75.07 69.11 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 VAL A 5 THR A 6 -146.52 REMARK 500 GLY A 17 GLN A 18 -90.07 REMARK 500 GLN A 18 ASP A 19 -130.58 REMARK 500 GLY A 35 LYS A 36 -118.94 REMARK 500 ARG A 37 ILE A 38 -110.80 REMARK 500 PRO A 65 PHE A 66 -122.78 REMARK 500 THR A 68 TRP A 69 -135.11 REMARK 500 ARG A 71 LYS A 72 -139.63 REMARK 500 LYS A 72 HIS A 73 88.40 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 TYR A 4 0.22 SIDE CHAIN REMARK 500 ARG A 34 0.14 SIDE CHAIN REMARK 500 ARG A 37 0.17 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 GLY A 17 10.45 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1TXB RELATED DB: PDB DBREF 1TXA A 1 73 UNP P01386 NXL2_OPHHA 1 73 SEQRES 1 A 73 THR LYS CYS TYR VAL THR PRO ASP ALA THR SER GLN THR SEQRES 2 A 73 CYS PRO ASP GLY GLN ASP ILE CYS TYR THR LYS THR TRP SEQRES 3 A 73 CYS ASP GLY PHE CYS SER SER ARG GLY LYS ARG ILE ASP SEQRES 4 A 73 LEU GLY CYS ALA ALA THR CYS PRO LYS VAL LYS PRO GLY SEQRES 5 A 73 VAL ASP ILE LYS CYS CYS SER THR ASP ASN CYS ASN PRO SEQRES 6 A 73 PHE PRO THR TRP LYS ARG LYS HIS HELIX 1 1 PHE A 30 ARG A 34 1NASCENT HELIX 5 SHEET 1 1 2 CYS A 3 TYR A 4 0 SHEET 2 1 2 GLN A 12 THR A 13 -1 SHEET 1 2 3 ILE A 38 ALA A 44 0 SHEET 2 2 3 ILE A 20 THR A 25 -1 SHEET 3 2 3 ASP A 54 SER A 59 -1 SSBOND 1 CYS A 3 CYS A 21 1555 1555 2.00 SSBOND 2 CYS A 14 CYS A 42 1555 1555 2.03 SSBOND 3 CYS A 27 CYS A 31 1555 1555 2.04 SSBOND 4 CYS A 46 CYS A 57 1555 1555 1.99 SSBOND 5 CYS A 58 CYS A 63 1555 1555 1.99 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
Complete list - 29 20 Bytes