Header list of 1txb.pdb file
Complete list - 29 20 Bytes
HEADER NEUROTOXIN 20-JUL-96 1TXB
TITLE SOLUTION NMR STRUCTURE OF TOXIN B, A LONG NEUROTOXIN FROM THE VENOM OF
TITLE 2 THE KING COBRA, 10 STRUCTURES
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
NUMMDL 10
AUTHOR S.-S.PENG,T.K.S.KUMAR,G.JAYARAMAN,C.-C.CHANG,C.YU
REVDAT 4 29-NOV-17 1TXB 1 REMARK HELIX
REVDAT 3 24-FEB-09 1TXB 1 VERSN
REVDAT 2 01-APR-03 1TXB 1 JRNL
REVDAT 1 15-OCT-97 1TXB 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 1TXB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000176877.
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 : 10
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 1 HIS A 73 CG HIS A 73 CD2 0.059
REMARK 500 1 HIS A 73 C HIS A 73 O 1.946
REMARK 500 1 HIS A 73 C HIS A 73 OXT 1.285
REMARK 500 2 HIS A 73 CG HIS A 73 CD2 0.069
REMARK 500 2 HIS A 73 C HIS A 73 O 1.500
REMARK 500 2 HIS A 73 C HIS A 73 OXT 1.194
REMARK 500 3 HIS A 73 CG HIS A 73 CD2 0.060
REMARK 500 3 HIS A 73 C HIS A 73 O 2.397
REMARK 500 3 HIS A 73 C HIS A 73 OXT 1.332
REMARK 500 4 HIS A 73 CG HIS A 73 CD2 0.069
REMARK 500 4 HIS A 73 C HIS A 73 O 2.030
REMARK 500 4 HIS A 73 C HIS A 73 OXT 1.451
REMARK 500 5 HIS A 73 CG HIS A 73 CD2 0.074
REMARK 500 5 HIS A 73 C HIS A 73 O 1.354
REMARK 500 5 HIS A 73 C HIS A 73 OXT 1.568
REMARK 500 6 HIS A 73 CG HIS A 73 CD2 0.064
REMARK 500 6 HIS A 73 C HIS A 73 O 2.280
REMARK 500 6 HIS A 73 C HIS A 73 OXT 1.299
REMARK 500 7 HIS A 73 CG HIS A 73 CD2 0.081
REMARK 500 7 HIS A 73 C HIS A 73 O 1.409
REMARK 500 7 HIS A 73 C HIS A 73 OXT 2.009
REMARK 500 8 HIS A 73 CG HIS A 73 CD2 0.070
REMARK 500 8 HIS A 73 C HIS A 73 O 1.261
REMARK 500 8 HIS A 73 C HIS A 73 OXT 1.155
REMARK 500 9 HIS A 73 CG HIS A 73 CD2 0.069
REMARK 500 9 HIS A 73 C HIS A 73 O 1.500
REMARK 500 9 HIS A 73 C HIS A 73 OXT 1.194
REMARK 500 10 HIS A 73 CG HIS A 73 CD2 0.069
REMARK 500 10 HIS A 73 C HIS A 73 O 2.030
REMARK 500 10 HIS A 73 C HIS A 73 OXT 1.451
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 HIS A 73 CA - C - O ANGL. DEV. = -28.8 DEGREES
REMARK 500 2 HIS A 73 CA - C - O ANGL. DEV. = -31.9 DEGREES
REMARK 500 3 ARG A 37 NE - CZ - NH2 ANGL. DEV. = -3.7 DEGREES
REMARK 500 3 HIS A 73 CA - C - O ANGL. DEV. = -23.8 DEGREES
REMARK 500 4 ASP A 54 CB - CG - OD1 ANGL. DEV. = 6.3 DEGREES
REMARK 500 4 CYS A 58 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 4 HIS A 73 CB - CA - C ANGL. DEV. = 12.0 DEGREES
REMARK 500 4 HIS A 73 CA - C - O ANGL. DEV. = -34.0 DEGREES
REMARK 500 5 ARG A 37 NE - CZ - NH2 ANGL. DEV. = -3.0 DEGREES
REMARK 500 5 ARG A 71 NE - CZ - NH1 ANGL. DEV. = -3.4 DEGREES
REMARK 500 7 TYR A 4 CB - CG - CD1 ANGL. DEV. = -3.9 DEGREES
REMARK 500 8 HIS A 73 CA - C - O ANGL. DEV. = -19.1 DEGREES
REMARK 500 9 HIS A 73 CA - C - O ANGL. DEV. = -31.9 DEGREES
REMARK 500 10 ASP A 54 CB - CG - OD1 ANGL. DEV. = 6.3 DEGREES
REMARK 500 10 CYS A 58 CA - CB - SG ANGL. DEV. = 6.7 DEGREES
REMARK 500 10 HIS A 73 CB - CA - C ANGL. DEV. = 12.0 DEGREES
REMARK 500 10 HIS A 73 CA - C - O ANGL. DEV. = -34.0 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 1 LYS A 2 -144.11 -133.57
REMARK 500 1 TYR A 4 -154.13 48.98
REMARK 500 1 VAL A 5 12.20 -165.24
REMARK 500 1 ALA A 9 -67.80 -140.78
REMARK 500 1 CYS A 14 82.82 61.63
REMARK 500 1 PRO A 15 -158.80 -72.00
REMARK 500 1 GLN A 18 14.71 55.18
REMARK 500 1 ASP A 19 -104.40 -119.03
REMARK 500 1 THR A 25 -90.42 -151.88
REMARK 500 1 TRP A 26 -55.16 171.92
REMARK 500 1 SER A 32 50.08 -146.21
REMARK 500 1 SER A 33 -3.91 -57.57
REMARK 500 1 LYS A 36 -56.06 -147.92
REMARK 500 1 ALA A 43 118.73 67.95
REMARK 500 1 ALA A 44 18.03 -161.15
REMARK 500 1 THR A 45 115.15 60.22
REMARK 500 1 LYS A 48 67.09 -118.50
REMARK 500 1 VAL A 49 -37.80 -170.35
REMARK 500 1 THR A 60 -119.01 177.22
REMARK 500 1 ASP A 61 -61.03 -141.86
REMARK 500 1 CYS A 63 -142.45 53.60
REMARK 500 1 TRP A 69 -37.70 -134.06
REMARK 500 1 ARG A 71 -139.35 -148.33
REMARK 500 2 LYS A 2 -132.43 -86.46
REMARK 500 2 CYS A 3 -151.92 -103.06
REMARK 500 2 TYR A 4 75.42 129.24
REMARK 500 2 ASP A 8 35.90 -145.80
REMARK 500 2 ALA A 9 -156.99 -145.41
REMARK 500 2 THR A 10 -96.72 -105.85
REMARK 500 2 SER A 11 -99.43 -158.91
REMARK 500 2 THR A 13 -108.29 -141.02
REMARK 500 2 CYS A 14 95.79 29.65
REMARK 500 2 PRO A 15 -148.73 -71.24
REMARK 500 2 TRP A 26 -39.57 -150.73
REMARK 500 2 ARG A 37 -71.38 -112.11
REMARK 500 2 LEU A 40 -101.22 -144.76
REMARK 500 2 VAL A 49 43.47 -156.20
REMARK 500 2 PRO A 51 -97.33 -73.97
REMARK 500 2 SER A 59 -110.35 -83.04
REMARK 500 2 THR A 60 -149.88 55.99
REMARK 500 2 ASP A 61 11.34 -144.90
REMARK 500 2 ASN A 62 -61.25 -150.06
REMARK 500 2 CYS A 63 -108.02 58.03
REMARK 500 2 ASN A 64 89.38 46.64
REMARK 500 2 PHE A 66 60.40 -115.00
REMARK 500 2 LYS A 70 -53.81 -125.58
REMARK 500 2 ARG A 71 -128.72 -152.70
REMARK 500 3 LYS A 2 -116.68 -129.58
REMARK 500 3 CYS A 3 -120.30 -114.91
REMARK 500 3 TYR A 4 95.96 82.09
REMARK 500
REMARK 500 THIS ENTRY HAS 258 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 34 0.12 SIDE CHAIN
REMARK 500 1 ARG A 37 0.26 SIDE CHAIN
REMARK 500 1 ARG A 71 0.31 SIDE CHAIN
REMARK 500 2 ARG A 37 0.25 SIDE CHAIN
REMARK 500 2 ARG A 71 0.21 SIDE CHAIN
REMARK 500 3 TYR A 4 0.11 SIDE CHAIN
REMARK 500 3 ARG A 34 0.31 SIDE CHAIN
REMARK 500 3 ARG A 37 0.30 SIDE CHAIN
REMARK 500 3 ARG A 71 0.27 SIDE CHAIN
REMARK 500 4 ARG A 34 0.25 SIDE CHAIN
REMARK 500 4 ARG A 37 0.32 SIDE CHAIN
REMARK 500 5 ARG A 34 0.28 SIDE CHAIN
REMARK 500 5 ARG A 37 0.28 SIDE CHAIN
REMARK 500 5 ARG A 71 0.15 SIDE CHAIN
REMARK 500 6 ARG A 37 0.28 SIDE CHAIN
REMARK 500 7 TYR A 22 0.09 SIDE CHAIN
REMARK 500 7 ARG A 34 0.24 SIDE CHAIN
REMARK 500 7 ARG A 37 0.28 SIDE CHAIN
REMARK 500 7 ARG A 71 0.12 SIDE CHAIN
REMARK 500 8 ARG A 34 0.24 SIDE CHAIN
REMARK 500 8 ARG A 37 0.10 SIDE CHAIN
REMARK 500 8 ARG A 71 0.14 SIDE CHAIN
REMARK 500 9 ARG A 37 0.25 SIDE CHAIN
REMARK 500 9 ARG A 71 0.21 SIDE CHAIN
REMARK 500 10 ARG A 34 0.25 SIDE CHAIN
REMARK 500 10 ARG A 37 0.32 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1TXA RELATED DB: PDB
DBREF 1TXB 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 2.03
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 2.02
SSBOND 5 CYS A 58 CYS A 63 1555 1555 2.03
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 - 29 20 Bytes